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_1000062515169197090487270 | 10000625151691970904872700870728819652418716443516201100244036983321204674079097905332636728196829240357662396152183030452492129219700316621761104104016888 | 2025-04-16T16:57:14 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,215.082812 | [
[
1.11373893,
-0.07968079,
0.02032669
],
[
-0.98946118,
-0.04041481,
0.15067942
],
[
-0.08961184,
0.13378402,
-0.02337596
],
[
-0.13232214,
0.18189903,
-0.11014134
],
[
-0.28346151,
-0.09950931,
-0.00263651
],
[
6.53240473,
1.95... | [] | null | null | null | null | null | -26.561146 | 7.017414 | 2.364445 | null | CO_1667761199425859135600302 | 1667761199425859135600302424926829891741197821894120692215807400973577272274396464834062395449422832542470643228735426453085481859538766253746991337882931 | 2135707788025099996596750419669181415641867412997438900722554373093868936142465779904259622790631429902085110264083444957580707131769655759429032026645497 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.66576963,
-0.10643113,
0.09364209
],
[
0.6940325,
0.11315977,
-0.09962619
],
[
-0.8937101,
-0.1866799,
1.18068303
],
[
-0.96216775,
-1.07968442,
-0.36255663
],
[
-1.22672824,
0.73848849,
-0.3526658
],
[
3.36307223,
-0.22235... | [
false,
false,
false
] | C2H3O2 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
6,
8,
1,
1,
1,
6,
8
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7973"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1000388558255021907219253 | 10003885582550219072192531288756169928450375195265259184586974454954209786899164713821213317309648439022962749701865524206087077755890573839737771814390132 | 2025-04-16T20:44:11 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,114.11345 | [
[
-0.43813105,
-0.45866969,
-0.34827958
],
[
0.44633806,
0.45947813,
0.34669677
],
[
-8.80525219,
-4.21587419,
-2.77295741
],
[
8.79704518,
4.21506575,
2.77454021
]
] | [] | null | null | null | null | null | -8.914358 | 10.148663 | 5.435577 | null | CO_9758333528677956500238228 | 9758333528677956500238228699817041162568625213579044329502830472447030121915705449855451403544121119424638228469376416020013263822812751709599644761152145 | 760838388884723985641446974427455013194828173456961401713978128743005437120842777887564511182282947564297909682363680114619198205283134758980335489172640 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.26265934,
0.31686552,
1.44901959
],
[
-1.96368933,
-0.42658351,
0.88013728
],
[
4.20021126,
-0.38656852,
-0.9233684
],
[
5.22724692,
0.10550321,
-0.599515
]
] | [
false,
false,
false
] | C3H | C3H | A3B | [
"C",
"H"
] | [
0.75,
0.25
] | [
6,
1,
6,
6
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_3899"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1000345910201382569769939 | 10003459102013825697699398136333319053314514855526039492490155852727607422992705842621965208304788844046881654194306320694863839012534296621218502090846516 | 2025-04-16T17:38:31 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,302.880374 | [
[
-1.36463247,
0.01069885,
2.11707357
],
[
1.78865678,
-4.78102232,
-1.18691443
],
[
1.98030031,
0.59861463,
1.08732321
],
[
-0.16793557,
-1.11403461,
-0.47737945
],
[
-1.06419798,
0.16794365,
-0.72102419
],
[
-0.29839774,
3.701... | [] | null | null | null | null | null | -44.74756 | 5.240824 | 2.103345 | null | CO_2640981494994340529854269 | 2640981494994340529854269543308057672163663991682947145216977383224466709533672401968297498858949806179361505896245590514636414563430970232143309862589938 | 10078243171149574426766486927671555406164654728696304411751978058707923550224842590140066411010298687102967861710257845167692102004513124559476533552629109 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.37123766,
-1.03106419,
0.24153817
],
[
-0.57817151,
-0.1561265,
-0.70837016
],
[
-2.33958351,
-1.50980248,
-0.24670673
],
[
-1.71579544,
-0.30202858,
1.05080351
],
[
-0.68979665,
-1.74632732,
0.80121473
],
[
-0.66036198,
0.... | [
false,
false,
false
] | C3H9O | C3H9O | A9B3C | [
"C",
"H",
"O"
] | [
0.23076923076923078,
0.6923076923076923,
0.07692307692307693
] | [
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3435"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1000411685526087157283967 | 10004116855260871572839672097959894369444957550360749882640871802664662647134344458899908371271087134551462782210481044943598206391620819255418697590037619 | 2025-04-16T17:48:31 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -11,323.223663 | [
[
16.60339539,
0.62234912,
-3.78740087
],
[
-18.85060159,
-0.37968305,
4.12813134
],
[
-0.33112456,
-2.727904,
0.23576174
],
[
-0.18404844,
0.80921186,
-0.40639814
],
[
-0.67572018,
1.28092732,
0.89882573
],
[
0.80679165,
-0.060... | [] | null | null | null | null | null | -31.545808 | 19.301057 | 5.716275 | null | CO_1179732501166599260377697 | 11797325011665992603776973322812439418362731493721288625943926442810933612547463350587621778761108569306412813433331854715288289346198812186027979879143780 | 4441876719061889871661075823858483603266734491680966915936825372017845660436837957447691096410930356725508517042839477347923322706598126675276000413123822 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.33337955,
-0.4470177,
0.12467227
],
[
1.27084908,
-0.49472221,
0.36084903
],
[
0.10110628,
0.38057455,
0.21427019
],
[
-0.48977331,
0.45633601,
-0.84155572
],
[
-0.23587927,
0.73110743,
1.16786659
],
[
4.54363962,
-0.5214986... | [
false,
false,
false
] | C3H2O4 | C3H2O4 | A4B3C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.2222222222222222,
0.4444444444444444
] | [
6,
6,
6,
8,
1,
8,
8,
1,
8
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7407"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1000587791207675578009590 | 10005877912076755780095904949786745456467636211783242877552318972924672373785011339410381926945992376307650532923422688371267188427370207839367290021960644 | 2025-04-16T21:28:46 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,117.888376 | [
[
-0.00656765,
-0.00728984,
0.00179331
],
[
2.28115484,
-1.18570402,
0.79631832
],
[
-2.27334101,
1.60880967,
-0.94432099
],
[
-3.4205106,
2.52751808,
-0.25565079
],
[
3.41926442,
-2.9433339,
0.40186015
]
] | [] | null | null | null | null | null | -15.747122 | 4.529467 | 2.886464 | null | CO_8504723343514842192008829 | 8504723343514842192008829107052649496678378475414768679667778137416436588463475934599543922809780412458429903179549143093478528588161727272608231524222648 | 8504723343514842192008829107052649496678378475414768679667778137416436588463475934599543922809780412458429903179549143093478528588161727272608231524222648 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.60906848,
-2.33257207,
0.58048684
],
[
2.26279524,
0.91471555,
-0.3099826
],
[
3.24700319,
0.3537369,
-0.04896724
],
[
4.34444829,
-0.15987532,
0.01891169
],
[
4.99626752,
-0.89213495,
0.08762787
]
] | [
false,
false,
false
] | C2H3 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
1,
1,
6,
6,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_4549"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1000774414544431855144346 | 1000774414544431855144346900588705612809959036069355205504649172102449137699262492698782103263296830466026987400829024428718796446656110454216082490982811 | 2025-04-16T20:46:51 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,148.258328 | [
[
-0.68044096,
-0.94723885,
-2.82360292
],
[
0.48640128,
0.79865254,
1.31831406
],
[
0.15545508,
0.20423057,
0.84534843
],
[
0.03862185,
-0.05569959,
0.65994465
],
[
-0.0055554,
0.04728251,
0.00513049
],
[
0.00551815,
-0.0472271... | [] | null | null | null | null | null | -19.702646 | 3.054995 | 1.05231 | null | CO_1169837441381900295350608 | 11698374413819002953506084673740772507465907753700698346129955444855160532877342147298383846684101026559101703638508148946480500212037738855511126321542673 | 6331264570622036069001207556710111742872651872110805043379745642051970981851608313113388313750848136992214015847663039028343170387976113056781236661594854 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.45559871,
-0.77788984,
-0.37675478
],
[
0.14725457,
0.1681442,
0.03223754
],
[
-1.13601888,
-1.50121926,
0.12863462
],
[
-0.43245056,
-0.99014636,
-1.51231447
],
[
6.28934912,
4.91574959,
2.71334527
],
[
6.37065815,
4.17590... | [
false,
false,
false
] | CH4O | CH4O | A4BC | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
6,
8,
1,
1,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_9289"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001005945754632436800232 | 10010059457546324368002325855485768363032134022016877603182436944725857699153554296642659593132190836113622872775268370192983071485791624761744664859961241 | 2025-04-16T20:33:59 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,195.657652 | [
[
-1.07011137,
1.52334956,
-1.42369051
],
[
0.53511466,
-0.14673771,
-0.11149035
],
[
-1.84896655,
-1.6618411,
5.9587083
],
[
2.82634023,
1.48405043,
-3.66010213
],
[
-0.30832599,
-1.83320917,
-0.43523577
],
[
-0.44237712,
-1.19... | [] | null | null | null | null | null | -23.911764 | 6.456516 | 2.789961 | null | CO_1873311253938675684813158 | 1873311253938675684813158002508735311526996473665117774236574220819248101476555763198252100840264199846234387392350286898779957345202327729822105579062610 | 12144247629082802865386312326253234930340941125435176714084424404915222015258750453150011591558823295346052078548158141551107914024614102383527718547627238 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.56182564,
0.10542781,
-0.25201139
],
[
1.39605892,
0.96161243,
-0.71718253
],
[
2.51041402,
-0.75164517,
-0.73120646
],
[
3.56235641,
-0.70932815,
-1.22620336
],
[
4.13626598,
9.93312302,
16.49283021
],
[
2.37028915,
-1.5016... | [
false,
false,
false
] | CH4O2 | CH4O2 | A4B2C | [
"C",
"H",
"O"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
8,
1,
6,
8,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5038"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001192552188878648338456 | 10011925521888786483384560650856759990626216216225936684789074324538746248407088795128581197421551735410902368427623738303589484219014382570555671078397844 | 2025-04-17T17:45:49 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -29.079691 | [
[
-0.73309225,
-3.88059139,
0.83034748
],
[
0.73309225,
3.88059139,
-0.83034748
]
] | [] | null | null | null | null | null | -1.643812 | 4.035578 | 4.035578 | null | CO_2931954458856405089496556 | 2931954458856405089496556106439912468936920121860953861643618518943050377523159735749827569600427107686727465557763467017722620418561796484495137459240830 | 2859276667817905962234208369890675567047573203850988461726425697648104528041644429986771221911404665426395435149797219911917314765263601693054366675480120 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.13623951,
0.72238097,
-0.15438157
],
[
1.86376049,
-0.72238097,
0.15438157
]
] | [
false,
false,
false
] | H2 | H | A | [
"H"
] | [
1
] | [
1,
1
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"COLL_validation_7404"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001346651191679740707037 | 10013466511916797407070376710569386035834432450449207202554238304401417341156927771149644220056132890918206737111435626579840360141861640541504708195095631 | 2025-04-16T20:58:52 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,171.012931 | [
[
-3.43979326,
-0.00953963,
-2.45300532
],
[
4.0117226,
-0.51820661,
2.08641372
],
[
-2.07595601,
-1.49453673,
0.64084306
],
[
0.72012959,
0.31705072,
-0.39130009
],
[
-1.65859633,
2.80200623,
1.67608725
],
[
2.44249342,
-1.0967... | [] | null | null | null | null | null | -21.602182 | 4.551437 | 3.175422 | null | CO_6820443432311429061894476 | 682044343231142906189447670469421471092416770258862475552685410724687533998487753721197491070671818401807302474547916687465102585140401096788844165607748 | 8244626427894417192397848709668441389855213758247839497093373962536163380263410702168786680864332009094517790127227129866680822190898602767698977571610525 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.48269612,
-0.12495623,
-0.68403506
],
[
1.46102586,
-0.17296156,
0.08837935
],
[
1.74792159,
-0.65701837,
1.02809211
],
[
3.2410678,
-0.26478608,
-0.28621617
],
[
2.81304039,
0.51534289,
0.67107579
],
[
2.27793334,
1.2213564... | [
false,
false,
false
] | C4H2 | C2H | A2B | [
"C",
"H"
] | [
0.6666666666666666,
0.3333333333333333
] | [
6,
6,
1,
6,
6,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_5304"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001594192920673297191753 | 10015941929206732971917532021695232653921172543005345163500691168589663785507554773437779435896120477166257769711340040914250525426303024809119569084909827 | 2025-04-16T18:56:50 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,239.012187 | [
[
-0.73341917,
1.19389774,
-0.4405964
],
[
-1.78041905,
-1.88787963,
-2.03764639
],
[
2.63932775,
0.69838919,
2.463457
],
[
2.44878612,
-0.48954045,
-0.77859923
],
[
-2.35323106,
0.31326005,
0.13488705
],
[
0.49104049,
0.5186186... | [] | null | null | null | null | null | -24.076094 | 3.677284 | 1.955654 | null | CO_6979584210452811507711552 | 6979584210452811507711552991082487728142933949296688512091436156064964903193847793193906989153356978663637089903618755334976902093247503528446839770750594 | 3756709538755933993213507986051237910465152145435530513372902406445228108049452299901390047036930392697573324619355267338808923672203739702014580167099114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.56656033,
0.75006927,
-0.48957401
],
[
0.01121763,
-0.38490941,
-0.17652701
],
[
0.63665809,
-0.15610949,
0.46276136
],
[
4.86588073,
-0.24876135,
0.19228825
],
[
3.61761452,
-0.09980749,
0.47289682
],
[
5.418035,
-0.582599... | [
false,
false,
false
] | CH4O3 | CH4O3 | A4B3C | [
"C",
"H",
"O"
] | [
0.125,
0.5,
0.375
] | [
8,
8,
1,
6,
8,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6964"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001592655611151086168982 | 10015926556111510861689822206005438565780043262230262946605511729783831354018465291953380833483851670930406756312863001705578312895997299870254165147161315 | 2025-04-16T15:45:35 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,398.944539 | [
[
-2.9784796,
-1.01293415,
-2.08563257
],
[
-0.15710896,
0.61420926,
0.53247819
],
[
0.38780773,
0.67423434,
0.16904904
],
[
1.9039394,
-1.34162758,
1.13157411
],
[
-0.31997331,
-0.88145382,
0.74068806
],
[
0.02426138,
1.9514401... | [] | null | null | null | null | null | -59.990673 | 6.638683 | 2.38923 | null | CO_8176982262658947723160231 | 8176982262658947723160231534143734153901277555631950664823763606056416935358069790980791286361790591124451248855935040947799710850703754156077535592621282 | 8986914469171653098602240505803550394185054871862085459413891794747614049448895770403793833304526561685535300195472680729915610591440462524719823628322315 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09910561,
0.11674018,
-1.55467376
],
[
-0.11490039,
0.96653713,
-2.68597036
],
[
-0.811364,
-0.52849637,
-1.38234427
],
[
-1.06418256,
1.34075007,
-2.84000585
],
[
2.24963543,
-0.5758533,
-0.39002276
],
[
1.21856191,
-0.4617... | [
false,
false,
false
] | C7H6O | C7H6O | A7B6C | [
"C",
"H",
"O"
] | [
0.5,
0.42857142857142855,
0.07142857142857142
] | [
6,
8,
1,
1,
6,
6,
6,
6,
1,
1,
6,
6,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4812"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001886053448867694492458 | 10018860534488676944924581714512782922388850415669197883528036001314920649718965654474333234551588727312789575955765789274958575588041614806570867342867737 | 2025-04-16T16:03:20 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,405.670972 | [
[
-1.53243967,
0.6670629,
-1.72478333
],
[
-0.27694237,
-0.13888566,
-0.66934777
],
[
0.80532424,
-0.24528207,
0.57563442
],
[
0.01506904,
1.2674295,
-0.12420994
],
[
-0.15958839,
-0.67738988,
0.31493746
],
[
0.47711798,
-0.8641... | [] | null | null | null | null | null | -54.020617 | 5.988162 | 1.925064 | null | CO_1833313108664169157974273 | 1833313108664169157974273372675855584445633805432790227584170646647275490755095108198602371771119000765615788483581415232745987574161173983555359786301178 | 8852261945037419520978140909005902638377043831812615491730791600699725841123456916400251454978664215266084330854099498602904614620532530308544088475584005 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.44742897,
0.38899281,
-0.1348812
],
[
0.11391748,
-0.02506614,
-1.48947802
],
[
-0.09795629,
1.23279823,
0.31170522
],
[
-0.08559857,
0.7474956,
-2.20804755
],
[
-0.82205821,
-0.58700819,
-1.56296562
],
[
0.93017396,
-0.5857... | [
false,
false,
false
] | C6H6O2 | C3H3O | A3B3C | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
6,
6,
1,
1,
1,
1,
8,
8,
6,
6,
1,
6,
6,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5046"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001861680334432704757918 | 10018616803344327047579184882248982998073562988849009151550509183693967350655561948433302407772461484982608094237076746360520151247728258209680947600963204 | 2025-04-16T15:44:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,154.450561 | [
[
5.77616229,
-2.12364903,
2.94482679
],
[
-4.3075291,
0.75459023,
-2.88475822
],
[
-2.13075721,
0.59771911,
-0.25836182
],
[
-0.81484211,
-0.77335162,
3.36783553
],
[
1.98670401,
-0.66194307,
-1.82076596
],
[
-0.50973789,
2.206... | [] | null | null | null | null | null | -21.81559 | 6.822459 | 3.875093 | null | CO_1136233643447356836868142 | 11362336434473568368681428273472644676538898102246109471886265204484093516471750020428225018863380243732328139126411269063234639251886351289342257911055250 | 3184314335655468841643423803528868432317216925752877718980406772036046067249647634081778765606580629621627408383945513888071130272631959159799978755583756 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.26848002,
0.06656428,
0.00438153
],
[
0.32210425,
0.19653159,
-0.72504231
],
[
2.68797046,
-0.20389121,
0.5495924
],
[
3.32551133,
0.17081768,
-0.46536984
],
[
2.45253552,
0.43669326,
1.54213112
],
[
2.9027856,
-1.31297435,
... | [
false,
false,
false
] | C3H3 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
6,
1,
1,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_6668"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1001919026850788683346643 | 10019190268507886833466430744782762542407185443275166206287915421520238138860059355293010183703136048472369646649600718287816994283785929446999185029321147 | 2025-04-16T21:29:37 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,202.08785 | [
[
2.06860886,
2.70310657,
5.75224941
],
[
-2.05921165,
-2.70309607,
-5.75778001
],
[
-0.28702949,
-0.10691765,
1.05329583
],
[
0.62717216,
0.07004366,
-1.31124227
],
[
0.05145133,
-0.02921703,
0.01498578
],
[
-0.28256067,
0.3126... | [] | null | null | null | null | null | -26.262673 | 6.685739 | 2.388706 | null | CO_1197017883338780817900563 | 11970178833387808179005639893612227111296338684880010086997250244622380791136804662828436395431764805350422149519731773123196038915044049351091011356996343 | 10263622945675688269153076322426240784522675056405564500675276925710974449579599417119349425494856573333889913193245634809002955541275122260686828169950871 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.21629118,
-0.28232311,
-0.60138426
],
[
0.16237724,
0.21194968,
0.45147987
],
[
4.27936646,
0.06226253,
-0.82927204
],
[
3.80387313,
-0.0458134,
0.59137445
],
[
4.64057048,
-0.00465102,
1.31398947
],
[
3.12440446,
0.7905332... | [
false,
false,
false
] | C3H3O | C3H3O | A3B3C | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
6,
8,
6,
6,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_106"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002239489814284924931071 | 10022394898142849249310711710298813787952163038373801424511245369519201123370406480613123043242725049550816428457178694107124744132524320025169994710656375 | 2025-04-16T21:17:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,269.188374 | [
[
-1.26834676,
2.18594437,
0.52390022
],
[
1.04873679,
-3.15665185,
0.78916591
],
[
-0.11340651,
-0.04820201,
0.54445149
],
[
-0.55428071,
0.40687392,
0.36228804
],
[
0.21362811,
-0.00021898,
-0.10723448
],
[
0.70031284,
0.61210... | [] | null | null | null | null | null | -38.491438 | 3.418638 | 1.464191 | null | CO_1220658633651887315002330 | 12206586336518873150023303575148874990683552246704448544054133649877518177844250355558202151232004117234686560126961610995782771521594184684042931062405357 | 10884758248064347047655972330366601201179614331230861020355742699948883754617590625667068143654375193147953169108273662846108587528056609877467977955917856 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.28905541,
0.40913358,
0.90101655
],
[
0.28293192,
-0.58156668,
0.17660578
],
[
0.26917656,
1.36581012,
0.77092817
],
[
-1.28885943,
0.58321787,
0.47698805
],
[
-0.4002024,
0.13770488,
1.96289868
],
[
0.52508698,
-0.21609396... | [
false,
false,
false
] | C3H7O | C3H7O | A7B3C | [
"C",
"H",
"O"
] | [
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] | [
6,
8,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_9103"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002166313442755334707307 | 10021663134427553347073071320276083907481366722589655532117272406974735697936688051234783201236468153259992746663448401930857132671353572414106712544306798 | 2025-04-16T19:49:39 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,208.244099 | [
[
0.02919982,
-0.14542413,
2.82558325
],
[
-0.0284739,
0.14502969,
-2.82599273
],
[
-0.38769112,
1.02293275,
-1.97991075
],
[
0.02378859,
0.34263756,
0.64392821
],
[
0.67653917,
-1.02798635,
1.33176389
],
[
-0.31336256,
-0.33718... | [] | null | null | null | null | null | -20.743885 | 2.829855 | 1.820799 | null | CO_1107764997233259331994938 | 11077649972332593319949386026082620499725790929335709376201199917826848735373376024226468234795334853781487990309280868665844257939298277257598772818845476 | 4718149090471406047361281761254986235218101830917430493010746889348943433924934160803628635259980086600489536168181580330838984193900303550254042105556278 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5380715,
1.13363425,
-0.26075507
],
[
-1.52508094,
1.07332255,
0.90769834
],
[
4.61670167,
-0.7163471,
-0.02444519
],
[
5.90152474,
-1.00728555,
-0.69739095
],
[
4.52737072,
-1.21714322,
0.7766566
],
[
6.03656027,
-1.969136... | [
false,
false,
false
] | CH2O3 | CH2O3 | A3B2C | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
6,
8,
8,
8,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6550"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002199288198328990505225 | 10021992881983289905052258432202154318407776182913252739871750062986641489311328956993175839585060093590360011757671003649400495286725398956180872120141904 | 2025-04-16T18:04:50 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,234.293972 | [
[
-1.27380509,
1.25106064,
0.30671654
],
[
-0.919741,
-1.49064143,
0.20679825
],
[
1.15518007,
-0.81746582,
-2.90019253
],
[
0.13520528,
0.11181882,
-0.03538914
],
[
-6.61796864,
2.04527391,
-2.27376665
],
[
3.09466811,
-0.73645... | [] | null | null | null | null | null | -33.069303 | 7.290451 | 2.240493 | null | CO_5804279151600650010060034 | 5804279151600650010060034775842692407143065121192275516426086579104539819929076358667612286653326112847102263392841576921972993388097574228885892886513376 | 4069457883442914224262439114899358235739635772430960535137689595595646705712001299569828907196415159431466422269017416962385358187545830076606918398523193 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.56827615,
-0.05555793,
0.27803278
],
[
1.67103574,
-1.08612121,
0.48482422
],
[
1.07202221,
0.49326427,
1.34337939
],
[
-0.34245803,
-0.1269619,
2.18864693
],
[
2.91403164,
0.2882414,
-0.84136758
],
[
3.59245546,
-0.1854771,... | [
false,
false,
false
] | C3H8 | C3H8 | A8B3 | [
"C",
"H"
] | [
0.2727272727272727,
0.7272727272727273
] | [
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1
] | 11 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_998"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002146444434874585745425 | 10021464444348745857454254071306665931677110162149814541396960603592922558527142015012996088630729201044235019486981336374226304359675832676171254349525995 | 2025-04-16T21:51:00 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -12,477.878109 | [
[
1.10430007,
2.48413719,
0.09478464
],
[
-2.2153645,
-0.79968077,
3.00540828
],
[
-0.4688721,
-2.86022306,
0.41561928
],
[
-1.08860986,
0.59298436,
0.48849324
],
[
3.70211446,
1.80631629,
-6.44795026
],
[
0.36131155,
1.62723286... | [] | null | null | null | null | null | -59.680959 | 7.651437 | 3.029652 | null | CO_1259053875602428586803774 | 12590538756024285868037742465193484887529559631641541795862759677727085862049622249999505154330244475691441348381483262861507610600653805384361777925576 | 12373617950771085160488012481708442209773894300037360216347746954780609606518279463268052702477788718440253497424901277001111561156625328590232676789468664 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.79377473,
1.72126854,
0.73155908
],
[
-0.5452594,
1.02461728,
2.53348515
],
[
0.73178305,
2.94244374,
0.73492514
],
[
1.6586693,
1.40185424,
0.07319532
],
[
0.28343141,
0.6777528,
1.76393805
],
[
1.12647019,
-0.59677775,
... | [
false,
false,
false
] | C4H9O4 | C4H9O4 | A9B4C4 | [
"C",
"H",
"O"
] | [
0.23529411764705882,
0.5294117647058824,
0.23529411764705882
] | [
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1,
1,
1,
8,
8,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7978"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002365587597569709420425 | 1002365587597569709420425418057221807221181674414896823213053763972624335525282157989885193032858157386798859032834129114914770085446635098568390198312183 | 2025-04-16T18:03:12 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,169.851179 | [
[
1.18910913,
-4.20192304,
4.63190326
],
[
-1.38635068,
1.00455953,
-0.93341191
],
[
-0.57856366,
-0.74118035,
-2.19817361
],
[
-4.55095589,
1.63276914,
-2.50129049
],
[
2.88043468,
0.11656631,
0.33283275
],
[
1.6562162,
0.77811... | [] | null | null | null | null | null | -26.556106 | 6.365899 | 3.288075 | null | CO_1796573414804802059647540 | 1796573414804802059647540747288004363628035030625256785856216803170725569514440084409758756189624844646320816918239068791930558187877590771523756627542796 | 11772781723289370328427068733760914691964702384746684104083127113693687892497067546020452825140972516374462325011524039015409196272815105983616405943982203 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.36125651,
-0.05874623,
0.20291067
],
[
0.82654743,
-0.26000164,
-0.68550907
],
[
1.2571059,
0.72590543,
1.05986052
],
[
2.94150217,
0.05243984,
-0.21875638
],
[
2.41179093,
1.00344157,
-0.63607197
],
[
3.5414867,
0.10456166,... | [
false,
false,
false
] | C2H6 | CH3 | A3B | [
"C",
"H"
] | [
0.25,
0.75
] | [
6,
1,
1,
6,
1,
1,
1,
1
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_1465"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002316229224189704334270 | 1002316229224189704334270705995746747355062304734993205323329404160827982094620502725362586369643091874935121736498292403516565433449468187477074444529805 | 2025-04-16T16:29:35 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -8,367.97068 | [
[
0.26622408,
-1.68260245,
1.16314058
],
[
-0.50070248,
1.00709628,
1.56540157
],
[
-0.08696195,
-1.17032992,
0.13755246
],
[
0.00127807,
3.36334578,
-2.20781304
],
[
0.34682074,
-1.51731008,
-0.65691862
],
[
-0.02528536,
0.0063... | [] | null | null | null | null | null | -49.871881 | 4.023249 | 1.597855 | null | CO_1054695162062500329395240 | 10546951620625003293952405380680781705919170750203429369649077221491752338969121857459722462873109553551231996092521284095145411860993855993966649458354961 | 9260878701664006345995882225134614863519551805239349684771353037194476069874986857488668488014675031552770381181591821611365716335133659095704635672548849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.38031023,
-0.66715577,
1.16410997
],
[
-0.43442593,
-0.10268327,
2.0420643
],
[
-0.07450142,
-0.13492646,
-1.13960212
],
[
-0.37942381,
0.05195015,
0.16262465
],
[
-0.1952532,
-1.70207332,
1.27157588
],
[
5.81127539,
-0.134... | [
false,
false,
false
] | C4H8O2 | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
1,
8,
8,
1,
6,
6,
1,
1,
1,
1,
1,
6,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_719"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002435068790243354426001 | 10024350687902433544260014334268460194749306180409192122428955282267316989846599399417625227821177158842725999708235640258012866000262019249040861173868572 | 2025-04-16T21:22:14 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,133.525636 | [
[
1.02874873,
-1.53157712,
-2.80411873
],
[
1.41369261,
0.92811299,
-0.30597564
],
[
-3.87904477,
-1.30550661,
1.92579433
],
[
2.8294567,
1.26257539,
2.37260098
],
[
-1.83409046,
1.09523533,
0.16893855
],
[
0.44123719,
-0.448839... | [] | null | null | null | null | null | -17.666443 | 4.523275 | 2.856656 | null | CO_1253490095534751930263861 | 12534900955347519302638614753340471627742709760637041639502901510715928727245173371651265112342621017734245975705034897489424907579320699858272337229199042 | 10554005314783404086195840325258193716471593892601733516574087870072243624555161360728192711981275896748545457953039140322000812306194498715061359139870631 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.35065727,
-0.04159134,
-0.06539085
],
[
0.99253661,
0.06571882,
-1.12449009
],
[
2.97100985,
0.10811541,
0.11278218
],
[
0.19917399,
-0.86890789,
-0.23040253
],
[
3.87484132,
-0.39556978,
-0.41749393
],
[
3.10056733,
0.40607... | [
false,
false,
false
] | C2H4 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
1,
6,
1,
1,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_6774"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4906616103462268067777519 | 4906616103462268067777519198336085228673014916387321484365228532258292022355538701318292140609047468313801196506295564160516998673429617710607865217022064 | 2025-04-16T21:57:13 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,382.742048 | [
[
1.90900115,
-1.76032637,
0.55029703
],
[
-1.07866501,
-0.58681204,
0.72370714
],
[
-0.65771072,
0.47787636,
-0.4167405
],
[
-0.14236827,
0.06911936,
-0.02709176
],
[
-0.70413102,
-0.59095728,
0.16792498
],
[
-0.85750982,
2.130... | [] | null | null | null | null | null | -59.542509 | 2.654404 | 1.256516 | null | CO_1180560888598163282353573 | 11805608885981632823535735379650994298795486326911064842226521904124577708441295706412623016065566723664487514044353725994546338022042949251634627661574556 | 11587792750308974410961990280087938636163269207251564387629363338993252074120609515246293072692412712756060498159760402838789757478112687599036593362702828 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.34535198,
-1.01938792,
0.11196947
],
[
1.05648338,
0.00849463,
-0.6304614
],
[
0.0862387,
-2.04919382,
-0.17653047
],
[
1.13231043,
0.08127153,
-1.71293108
],
[
0.00712265,
-0.38449209,
1.38302565
],
[
-0.00763324,
0.4837178... | [
false,
false,
false
] | C7H8 | C7H8 | A8B7 | [
"C",
"H"
] | [
0.4666666666666667,
0.5333333333333333
] | [
6,
6,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
6
] | 15 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_2343"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4906408754185295238877491 | 4906408754185295238877491012164252599686333044768077302247457099170151888532860764855516270574388266206063715417047220325229248704307840562556038693140044 | 2025-04-16T20:47:06 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,256.219241 | [
[
-0.62179445,
-2.35994226,
0.86308788
],
[
1.0647214,
0.617635,
-2.32551936
],
[
-1.65175458,
1.18717656,
-0.20141824
],
[
0.10651677,
0.54044828,
0.62348012
],
[
0.12148346,
-0.05405946,
-0.58911848
],
[
-0.7150487,
0.52426961... | [] | null | null | null | null | null | -27.565208 | 2.631187 | 1.513888 | null | CO_1169480479659106107818154 | 11694804796591061078181540483768294489630722334605029059004110931110156653301484322105531399805133248021925954446098793689755249918678334023997806520709391 | 11684220158084264500537497758329162892385462013030829546004027263627134798816336471162328310300385319098187032424445424246018783063925402366873352555799550 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.87166221,
0.84450592,
-0.27873129
],
[
0.72796235,
-0.52925285,
0.31399859
],
[
-0.11509808,
1.09726701,
-0.53020113
],
[
1.42099322,
1.51992418,
0.34969945
],
[
1.41685655,
0.70990019,
-1.1887406
],
[
0.32975491,
-0.4994265... | [
false,
false,
false
] | CH5O3 | CH5O3 | A5B3C | [
"C",
"H",
"O"
] | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
6,
8,
1,
1,
1,
1,
8,
8,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3359"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4906280339474274002854852 | 4906280339474274002854852487601063620009901268950040199773801338271271685809519004929723225648865681004125061909363578953817859357594942314889859701658276 | 2025-04-16T21:37:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,150.531909 | [
[
0.01316346,
-0.00519972,
-0.00090286
],
[
1.34150333,
2.8971169,
0.11910743
],
[
-3.13960218,
-2.83748612,
0.04248416
],
[
1.7849354,
-0.05443106,
-0.16068873
]
] | [] | null | null | null | null | null | -7.243351 | 4.232048 | 2.308517 | null | CO_5678313633120821899745934 | 5678313633120821899745934466395403298818895939500124450826359219801565532240778376398239499289664316247627989206718692733779816072235689771834627836811269 | 7155583845526231441556802020762151161212377308804420162380132948349243528297821964779504200908333736536862601259367244725086864074067163476666518020790656 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03991072,
-0.00300681,
-0.01246822
],
[
4.10724753,
0.65639403,
0.05139549
],
[
3.89198719,
-0.57943646,
-0.02994545
],
[
4.64561042,
-1.17374818,
-0.14255971
]
] | [
false,
false,
false
] | HO3 | HO3 | A3B | [
"H",
"O"
] | [
0.25,
0.75
] | [
8,
8,
8,
1
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_3752"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4909564736821594299509461 | 4909564736821594299509461684440574130454622650683460914776128787324218057153364138276128992396833587049270357330851271588427466081760762703543453969046289 | 2025-04-16T20:28:32 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,475.147276 | [
[
0.42288003,
-1.50505946,
2.43608342
],
[
-1.39088652,
2.81356917,
-0.64888062
],
[
0.56716179,
-0.85471087,
0.25441635
],
[
0.1415163,
-1.02442027,
0.35827421
],
[
0.17268558,
-0.27434384,
-0.10224298
],
[
1.72381776,
1.468525... | [] | null | null | null | null | null | -68.625163 | 3.254679 | 1.893657 | null | CO_7676040444187492748409271 | 7676040444187492748409271410807778639377128921962673927765939445138338687163561855503109221069243669134459296203883574552587073069835672864415619785194575 | 12010267255454333228232643423594926684115410162969805746598988531864207429813875123675156721706781351295984004458283454953189245146983082503583688887964257 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.11378002,
0.36776644,
-0.30304221
],
[
0.53859582,
0.0313254,
1.06335967
],
[
-0.38700867,
0.34481362,
1.64152402
],
[
0.86527316,
-0.97869597,
1.13520822
],
[
1.29293018,
0.74455204,
1.44606607
],
[
-0.3872703,
0.1760261,
... | [
false,
false,
false
] | C6H10O2 | C3H5O | A5B3C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] | [
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
6,
8,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_9654"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4912159237365346933465359 | 4912159237365346933465359829616787031881592264177311812131489022366905492443941885991768101622813929613583631229658919361851654385743483197992302324790220 | 2025-04-17T17:56:16 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,221.248265 | [
[
1.01079737,
-0.07030352,
-0.10019418
],
[
-9.03104823,
0.40767299,
-5.62617565
],
[
5.65982766,
-0.93086487,
6.04904043
],
[
-1.30776304,
4.02597279,
2.58822017
],
[
2.50669531,
2.04175841,
0.62366025
],
[
-0.48468734,
-2.6422... | [] | null | null | null | null | null | -20.030112 | 10.647999 | 5.041661 | null | CO_2433551614133322769487677 | 2433551614133322769487677263311292027934699106736459846197012521664389696037965270112067001794585428581210025996379030606634697682964161213636169684741028 | 13362634302744742407122158684277624403160122130158256450502870993186781103766072899427330408599802744819146425964007977969831991202581459341580670029420550 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.39114079,
0.71271251,
-0.15970758
],
[
1.33736181,
-0.3502239,
-0.08003568
],
[
2.41818041,
-0.2112068,
0.48222883
],
[
3.68777905,
-0.21518671,
-0.27229658
],
[
2.1442564,
-1.38477061,
0.93884149
],
[
2.45719928,
0.81799328... | [
false,
false,
false
] | CH3O3 | CH3O3 | A3B3C | [
"C",
"H",
"O"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
8,
8,
6,
8,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_653"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4913294582870768509569044 | 4913294582870768509569044215075415734984425780596944383657959070489445326508587550287508887981374289708400479747651734029028236530048260729703950861822613 | 2025-04-16T21:37:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,242.948694 | [
[
-4.428697,
0.14866339,
-0.20658587
],
[
-2.97854156,
-2.08486284,
-0.71994999
],
[
-1.35577511,
-0.46123757,
0.90846006
],
[
1.23922385,
0.14069596,
0.75088598
],
[
0.76929994,
1.1842662,
-0.55518355
],
[
0.69766403,
0.2236617... | [] | null | null | null | null | null | -38.666186 | 7.308374 | 3.039651 | null | CO_8748620212632439269318169 | 8748620212632439269318169213175256064884878947416643507034145442241078271693926292855239275696013403954739831675343355012421929536191661021297975757893470 | 2741128647550804532772700010449423600362309477465502583818896550764169014598732042457014774854765154681466723746323624347173441768468557506747848221215357 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2552004,
-0.29745615,
0.22691608
],
[
0.30903866,
0.40334216,
-0.68196413
],
[
1.04321908,
-1.11698719,
0.87894373
],
[
-0.74466654,
0.66580988,
-0.34532769
],
[
0.71505731,
1.23226803,
-1.18979094
],
[
-0.0646795,
-0.316486... | [
false,
false,
false
] | C4H6 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
6,
6,
1,
1,
1,
1,
6,
6,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_7811"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4914436099128756275620970 | 4914436099128756275620970140209224078339126038171425294711756980332590641534433521466040851588074320435296264635449091796979940614516087777580212368493507 | 2025-04-16T18:53:17 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,171.673003 | [
[
-1.25753742,
5.09011628,
-1.5805938
],
[
3.43083557,
-5.73715255,
1.17016396
],
[
-0.23342137,
0.55591356,
0.28572407
],
[
-1.97541751,
1.132338,
-0.80730827
],
[
-2.31675258,
1.71677308,
-1.35696239
],
[
2.3522933,
-2.7579883... | [] | null | null | null | null | null | -22.262254 | 6.786371 | 3.803261 | null | CO_1167606212882812694950493 | 11676062128828126949504936702363989391149878802984807981188004469090625259524068981310160164116341660114300470181447753931711421128813824858546311036797554 | 5653147250768807745613079484348370555321447882109336101578053526392343120521517734675817554289280805623842610619594252315181287320647740017865965508908593 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.65558949,
0.63650779,
-0.21226557
],
[
1.10329914,
-0.44669406,
0.16571366
],
[
1.01848371,
-1.53978703,
0.05119763
],
[
3.02209592,
0.47150176,
-0.44256821
],
[
3.14544385,
-0.44732723,
0.41580733
],
[
3.85817163,
-1.010027... | [
false,
false,
false
] | C4H2 | C2H | A2B | [
"C",
"H"
] | [
0.6666666666666666,
0.3333333333333333
] | [
6,
6,
1,
6,
6,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_962"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4914280385344430803543096 | 4914280385344430803543096441803908668733338904220772727254807008804901772924023971163659191100093038932116593281164630976258007629070848414526272201913232 | 2025-04-16T17:16:57 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,152.072682 | [
[
-2.94785246,
-5.50220727,
-4.62922998
],
[
-1.81976936,
-0.27225678,
2.25883262
],
[
0.70819209,
0.05616045,
1.5085447
],
[
4.62154676,
2.82597998,
0.30906671
],
[
-0.72204236,
0.83897731,
-2.96674027
],
[
1.64692138,
0.637013... | [] | null | null | null | null | null | -22.495549 | 7.771351 | 3.74039 | null | CO_4181926019308970525451230 | 4181926019308970525451230254582521898166518537329138679122663445715683979777757094306897611019446750866444545031467273941630896823352498313056312823568089 | 10651289830581216467696724210034355354639139221514636281028456507640317363176489055862356044098508643777144109465435236324394102818748221945174167083046776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.59884471,
0.75763253,
0.2449833
],
[
0.95996419,
0.96067731,
1.02325811
],
[
1.04408676,
1.0298385,
-0.73799837
],
[
2.36548573,
1.35963117,
0.35371556
],
[
2.23015887,
-0.78649706,
-1.18710086
],
[
1.94953354,
-0.8308892,
... | [
false,
false,
false
] | C2H5 | C2H5 | A5B2 | [
"C",
"H"
] | [
0.2857142857142857,
0.7142857142857143
] | [
6,
1,
1,
1,
1,
6,
1
] | 7 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_949"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4917325390024764668799881 | 4917325390024764668799881079658875256077118562457329351842770015255824907666939088855379498370396107029535417831741895223936566595923718408977657411990090 | 2025-04-16T20:45:40 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -8,345.599177 | [
[
0.17153078,
3.16718766,
0.78487973
],
[
0.03213952,
-3.35349145,
-0.77194548
],
[
-0.16050089,
0.73292753,
1.41714664
],
[
-0.08204721,
-0.79571586,
-1.53613117
],
[
0.05938041,
0.25216377,
0.10879821
],
[
-0.37806488,
0.20054... | [] | null | null | null | null | null | -50.856968 | 3.441342 | 1.811329 | null | CO_6740936878389265935169383 | 6740936878389265935169383316461634638551350915763670495377273994755266350279448735703496603285894520080418317419857674676185937592209212846076959197892903 | 12584529296406980814884800860224979003528325401656880782655616780118653710879574424913304902899675990594674732697052616070780081444027314563213875334434119 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.22577182,
-0.25129454,
-0.06871431
],
[
0.31781753,
-1.2710107,
-0.63223861
],
[
0.25479484,
1.18643506,
-0.2621991
],
[
0.13907585,
0.72853691,
1.03124613
],
[
-0.00267393,
0.73953596,
2.10932226
],
[
4.74663329,
0.05545877... | [
false,
false,
false
] | C6H5O | C6H5O | A6B5C | [
"C",
"H",
"O"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
6,
8,
6,
6,
1,
6,
6,
1,
1,
6,
1,
1
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_8241"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4919822101375363054100172 | 4919822101375363054100172736816153514825561084044422739101223309686952624287604491460144865828956216368685617116911396099738976204055586257839758754395936 | 2025-04-16T17:06:57 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,166.801529 | [
[
0.93675484,
-0.80421934,
-0.12283761
],
[
1.44979374,
1.33227314,
1.3221157
],
[
-1.73994473,
-0.59474263,
-1.09842377
],
[
-1.50783449,
2.86519074,
1.83318948
],
[
-0.64297014,
0.06501289,
-0.10313581
],
[
1.99162759,
-2.1154... | [] | null | null | null | null | null | -20.448618 | 3.942669 | 2.184852 | null | CO_1296350516300922624878800 | 12963505163009226248788002229432431392292408883530968805605160690340394302815222408022918455008688040543587625090611253535244674546156246047880748162188151 | 12747274336317006223553425981040614663993061647997925583131169967109195316258317005026638836919358865464213698605817629339920418385745160754836926597784136 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.39117682,
-0.46343325,
-0.24469463
],
[
-1.29745958,
0.38843288,
0.03469057
],
[
-1.89822888,
-0.20559226,
-0.63059704
],
[
5.90564981,
-1.1650626,
-0.40441051
],
[
-1.42369173,
1.33593655,
0.53814371
],
[
5.32723811,
0.006... | [
false,
false,
false
] | C3H4 | C3H4 | A4B3 | [
"C",
"H"
] | [
0.42857142857142855,
0.5714285714285714
] | [
6,
6,
1,
1,
1,
6,
1
] | 7 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_4307"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4926249688522232180877167 | 4926249688522232180877167293226137575188993483645140759664513649891066934337244275718853238483585345124361135815568264300991977697427682310924797374238234 | 2025-04-16T17:54:01 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,163.040428 | [
[
2.01306353,
3.12263047,
1.85304406
],
[
-0.54721036,
-1.65104467,
-0.00312448
],
[
-2.13471969,
-1.23226056,
-1.322636
],
[
0.4376915,
-0.57793267,
-0.37613125
],
[
0.23370781,
0.34002761,
-0.15194626
],
[
1.57787063,
2.515681... | [] | null | null | null | null | null | -20.766807 | 4.151749 | 2.328244 | null | CO_7164362841230670012801001 | 7164362841230670012801001108391333754026273663460076969793897542404337446169074453416662458897764999680936801861743450336047865814979625474115969130325381 | 12913724272071373630251435846228390087110689616310193357944764850449833556573923034936345156251028826820535720808167377031989213241730081020328750253680121 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.06167126,
-0.81252102,
-0.17748438
],
[
-0.11119195,
0.49646855,
0.39471382
],
[
-0.74671033,
-1.16861687,
-0.69667809
],
[
1.05952286,
-0.80141791,
-0.57851967
],
[
-0.99499362,
0.45320482,
0.8204694
],
[
4.63448402,
1.3061... | [
false,
false,
false
] | CH5O | CH5O | A5BC | [
"C",
"H",
"O"
] | [
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] | [
6,
8,
1,
1,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_9600"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4923452624821613181230801 | 4923452624821613181230801027826368525548829519573046382091113368015445631670802310308917979607015066848238725193353678213411885164829334443118935224387046 | 2025-04-16T16:08:11 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,184.863173 | [
[
0.85533673,
-0.46430936,
-0.81991114
],
[
-0.31499192,
1.30067803,
0.22806689
],
[
-0.30132395,
-0.10668656,
0.38448901
],
[
-0.26129938,
-0.03157711,
0.34098935
],
[
0.35511603,
-0.11097683,
0.07918254
],
[
0.06735287,
-0.202... | [] | null | null | null | null | null | -24.792322 | 1.357571 | 0.610693 | null | CO_8954350081530716841067208 | 8954350081530716841067208451707942195331979139484488258251971018352435653315681376441811633170806522724451294979474099179911444897040964808264632037364492 | 192393646910136503930502304217300435071406759903185790786975509494410738256938747127177920369186213451254168716340069503841180598673542779752677145355641 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0626956,
-0.3189182,
0.70777633
],
[
-0.09124707,
0.30324979,
-0.63384036
],
[
-0.14408144,
-1.3851333,
0.78026981
],
[
0.88909994,
0.0645019,
1.31257123
],
[
-1.16278377,
0.48134076,
-0.90210126
],
[
0.33646187,
-0.26841798... | [
false,
false,
false
] | C3H5 | C3H5 | A5B3 | [
"C",
"H"
] | [
0.375,
0.625
] | [
6,
6,
1,
1,
1,
1,
1,
6
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_4507"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4921837251490526265760163 | 4921837251490526265760163888956490750505279436114468691171315828451062997157557314659632497778216522673449850038881639358434711188319944790847937583400380 | 2025-04-16T20:04:51 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -1,116.202692 | [
[
1.00717083,
1.29869372,
1.05100757
],
[
-0.7151721,
-0.72662307,
-0.86522695
],
[
0.92071266,
-1.55917923,
0.43003239
],
[
-1.05749125,
0.02495622,
0.46658289
],
[
-0.15293403,
0.96282643,
-1.08234402
],
[
-0.00228611,
-0.0006... | [] | null | null | null | null | null | -17.119277 | 1.950799 | 1.294043 | null | CO_1444509950134645082284776 | 1444509950134645082284776948093509290733476749090818719392489527251744688926232051284912244149420645785221455933841664230189986302918448356977858990267820 | 8722660900463786113796518719211702815532461247972712797848031280968572360594080242713923511134865161705327978410344722223851776704138152790998547015080422 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05774927,
-0.1002617,
-0.02082013
],
[
0.52145241,
0.62705691,
0.63957929
],
[
0.43955423,
-1.02728149,
-0.05893126
],
[
-1.04629029,
-0.26638252,
0.33660083
],
[
-0.07804213,
0.17408736,
-1.04752109
],
[
4.85144733,
1.6872... | [
false,
false,
false
] | CH5 | CH5 | A5B | [
"C",
"H"
] | [
0.16666666666666666,
0.8333333333333334
] | [
6,
1,
1,
1,
1,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_8439"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4929606969080223031724347 | 4929606969080223031724347566650177280793448277425823248328088542819804299995028619835811974478432445674597367563721321737765364059324069989200336459971677 | 2025-04-16T19:57:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,151.770403 | [
[
0.00181586,
-0.00157126,
-0.00256389
],
[
-0.41899066,
-1.53041654,
0.52014924
],
[
3.22454309,
2.98385251,
-0.90994657
],
[
0.38955483,
0.9497776,
-0.91519806
],
[
0.10412993,
-0.76205344,
-0.50738834
],
[
-2.5129973,
-0.7948... | [] | null | null | null | null | null | -22.193271 | 4.486542 | 1.843075 | null | CO_3809409480406349136604769 | 3809409480406349136604769998931959490201682085843729077522336813769534442524247039867322724106686467479505506071438389100643934406755712451377609379895867 | 1304227945893361544023101126761133627333189450474803403358261616126882606692841858794808598973083438697620219218395842721596093143388714691108073119191686 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.21153581,
-2.0828571,
-3.42429207
],
[
4.18798154,
-0.06095131,
-0.41035321
],
[
3.41055284,
0.21200657,
0.64457648
],
[
5.22812159,
0.19415614,
-0.28263961
],
[
3.92220053,
-0.81777661,
-1.12224774
],
[
2.58327769,
-0.26584... | [
false,
false,
false
] | C2H5 | C2H5 | A5B2 | [
"C",
"H"
] | [
0.2857142857142857,
0.7142857142857143
] | [
1,
6,
6,
1,
1,
1,
1
] | 7 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_8674"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4928699263904333639322006 | 4928699263904333639322006869363907197282510369286582719395725498708849841797690784734936909082334617926228996011827067329912257881516920805489786144553807 | 2025-04-16T20:41:25 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,260.081086 | [
[
-1.7950646,
-2.62000375,
-6.04735836
],
[
-2.58680166,
3.97325148,
2.5900034
],
[
0.76453404,
-3.0855936,
-3.03088146
],
[
2.56636608,
0.83650442,
1.79852246
],
[
-0.14186787,
1.37882044,
1.16241792
],
[
1.05296494,
-0.1715212... | [] | null | null | null | null | null | -30.405602 | 6.830609 | 3.026692 | null | CO_4577934233669651965294120 | 4577934233669651965294120155108577753352338137309863142582049583923631876917551576087941835680939614767297613972886740419166992147219897942676963049605833 | 1065173860036313100835646146978960979772160536803575654407217533581950488148024214981277697576582910984996298879014255447667194661183930366273840391140028 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.35179603,
-0.52668188,
-0.17821542
],
[
0.50807872,
0.4789229,
0.12968018
],
[
3.41218783,
0.68352489,
-0.08819154
],
[
2.63339631,
-0.65063006,
0.23193363
],
[
3.79253881,
1.14183855,
0.77810793
],
[
2.78702017,
1.24078233,... | [
false,
false,
false
] | C2H6O2 | CH3O | A3BC | [
"C",
"H",
"O"
] | [
0.2,
0.6,
0.2
] | [
8,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3665"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4928452539904759002910412 | 4928452539904759002910412336688548740872729220213092436850800656062488836471706470831681401999065531038070809308983211012189060124156688954277783542256170 | 2025-04-16T17:45:47 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,257.518531 | [
[
-2.2675388,
-0.08876738,
-2.73988149
],
[
-2.2741724,
1.70547684,
-0.89725259
],
[
3.90853824,
-2.6292718,
3.65919388
],
[
-0.32288981,
0.28643262,
-0.03142485
],
[
-1.14404079,
2.50949206,
1.3515668
],
[
-0.36412264,
-1.61852... | [] | null | null | null | null | null | -39.518084 | 5.96485 | 2.431358 | null | CO_4340291031555953283438587 | 4340291031555953283438587167560427088848324071699047337099407147424474581804079393678621180066983664890394352237376211211948495387586165501888626735460666 | 1552803055417400369285663440180374421628515674150148141549353405946452004607163848649386014249357355062340203914571767874414947681802909147456362057332388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.42894445,
-0.44277528,
-0.78200012
],
[
0.9605594,
-0.57985363,
0.28022139
],
[
1.71068428,
-1.01540183,
0.69851233
],
[
-0.00579103,
-0.38098704,
-1.75422794
],
[
2.79718626,
0.75607823,
-0.15791265
],
[
3.86767984,
0.19435... | [
false,
false,
false
] | C4H7 | C4H7 | A7B4 | [
"C",
"H"
] | [
0.36363636363636365,
0.6363636363636364
] | [
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
1
] | 11 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_485"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4927325717237705267503459 | 4927325717237705267503459535673631360561799311711866600518635785802795977522026501971534057019120686189632578912483834919985872413962108002359765156451326 | 2025-04-16T21:23:51 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,189.109236 | [
[
1.67415341,
2.89369026,
3.41575592
],
[
-0.06678396,
0.7416239,
-0.13343368
],
[
-0.93825238,
-0.77253665,
-0.91935192
],
[
-7.15240319,
-2.84570676,
-5.09649202
],
[
6.75510048,
0.99190271,
1.90101342
],
[
-0.69502926,
1.0604... | [] | null | null | null | null | null | -29.038386 | 9.231963 | 3.476808 | null | CO_5664850327590637130709749 | 5664850327590637130709749351196675041186733397697891111471784785238724028844711637814818259386467135038807646222611035982375720109757279512545316206132165 | 5247974649222362465130709546741926763247967898018295483305581875535583889259516768473052492034221858647506844345164929843955339013065043803720772509257862 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.58203574,
-0.58778251,
-0.68421604
],
[
1.63301459,
-1.68669106,
-0.52721673
],
[
0.69587268,
0.03840093,
-0.67524874
],
[
2.59908526,
0.45500106,
0.10273054
],
[
3.70924666,
0.1298526,
0.58406273
],
[
2.54139403,
1.44281454... | [
false,
false,
false
] | C3H5 | C3H5 | A5B3 | [
"C",
"H"
] | [
0.375,
0.625
] | [
6,
1,
1,
6,
6,
1,
1,
1
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_2653"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002482561879064881443449 | 10024825618790648814434493987321991029316332889476083925926150177037639472408355792028972947079328113150556243279743021897861991872449786604225931683982421 | 2025-04-16T16:48:35 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,208.092834 | [
[
-0.73610468,
3.10484514,
1.39393441
],
[
-1.34816627,
-1.66830817,
0.4593182
],
[
1.64332195,
-1.96386004,
-1.27997315
],
[
0.44202341,
0.52520773,
-0.57397633
],
[
2.23981859,
0.7286493,
-0.27118475
],
[
-0.68109974,
-0.38766... | [] | null | null | null | null | null | -31.246205 | 3.482092 | 1.902847 | null | CO_1169897476561458269342066 | 11698974765614582693420665702182762788483575803056097692012560004510884868298759362205682559020185811516176360798794071205646420183047144117770403543212414 | 12192092977797774917109935966366535534327326410625600282254788722706671121678247903432973899215468063807449507517310580422741428344595412790690267591936405 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.40085963,
-0.20500934,
-0.38589061
],
[
-1.66986252,
0.86406717,
0.19482804
],
[
-0.57489174,
-0.72906729,
-0.6728538
],
[
-2.31732806,
1.26975883,
0.97932579
],
[
5.96903951,
-0.41561035,
0.4802169
],
[
5.08965365,
-0.2468... | [
false,
false,
false
] | C4H4 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
1,
1,
6,
6,
1,
1
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_4484"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002513871433762992389062 | 1002513871433762992389062569200509443745634808685064348813159762581872972888557142025282938504342260703225202671900213221351614533140070759638264443013867 | 2025-04-16T17:03:28 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -8,486.379299 | [
[
-1.34368872,
-1.58226813,
-0.25226199
],
[
-0.69592675,
2.10776897,
-0.37782639
],
[
0.42701298,
-0.13368267,
-0.44546533
],
[
0.16854826,
-0.9437802,
-0.07011874
],
[
0.38749924,
0.15411689,
-0.47562446
],
[
-0.75016942,
-0.1... | [] | null | null | null | null | null | -77.814284 | 4.369052 | 1.635421 | null | CO_7971880059973901352551473 | 7971880059973901352551473292996825552032815229424010082100243921948303714530324449903428471655942646233844607807549357648994302350673015561271749247400331 | 6872198439336742637851754405142347203904711734563346810949315868452026870206943734821854447032373741355527659031116639032863702038610820102727171977856760 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.51320777,
-1.72145917,
-1.14252626
],
[
-0.41303133,
-0.33787261,
-0.89354504
],
[
-1.16526382,
-0.57011566,
-3.27200128
],
[
-0.05771174,
-2.57707856,
-0.71589552
],
[
-2.74792443,
-1.11414516,
-0.44163088
],
[
0.3199348,
... | [
false,
false,
false
] | C8H12 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
6,
6,
1,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 20 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_2549"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002616261602007952344113 | 10026162616020079523441134629417585240639296241142829327678267293187938627132111596756433939000683101374911850712501491844331310347444383299842222135864534 | 2025-04-16T15:14:02 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,251.086813 | [
[
1.94528437,
3.31749957,
-1.93970184
],
[
2.20856804,
-4.07383098,
-0.32188879
],
[
-3.25510556,
0.48287848,
1.53014345
],
[
-0.61260902,
-0.43044874,
0.64438798
],
[
-0.91782275,
3.52551545,
-1.38954125
],
[
0.75661563,
0.4324... | [] | null | null | null | null | null | -34.107817 | 7.481625 | 3.554807 | null | CO_9363367435006781836140351 | 9363367435006781836140351934147326854681809527887448475326941191577949400832345307232769397031621937183064628589700313889334317015325988625820609958252631 | 5692395635057919230895670580592087450146076656134542144410942067343501602742023890430269987077131425738799204189148547821528899059091517675838114832415229 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.54686323,
-0.15051097,
-0.14277349
],
[
0.07936858,
0.11991216,
0.27298421
],
[
2.18871411,
-0.82499081,
-0.96211604
],
[
0.14504121,
0.19750006,
1.35237896
],
[
-0.2732688,
1.01123771,
-0.0418971
],
[
-0.63351272,
-0.645375... | [
false,
false,
false
] | C3H6O | C3H6O | A6B3C | [
"C",
"H",
"O"
] | [
0.3,
0.6,
0.1
] | [
6,
6,
1,
1,
1,
1,
6,
8,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002649474100564600428627 | 10026494741005646004286279841578158181052972420811041078356575387338421879336220786130046283959179595999375787088785799898328469625735592832572269356324874 | 2025-04-16T18:28:43 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,117.329157 | [
[
0.18383849,
-0.88613917,
0.25439263
],
[
-0.59272111,
2.42601568,
1.40346022
],
[
0.85038681,
-3.88460192,
-1.50817054
],
[
-0.18348538,
0.88590198,
-0.25434551
],
[
-0.25801881,
1.45882343,
0.1046632
]
] | [] | null | null | null | null | null | -15.187903 | 4.252983 | 2.096542 | null | CO_4552341767112601755446422 | 455234176711260175544642225936255029026902369644917467136357219257736517868112768427315114186262275943642048865843317455026237863089147418587106552855833 | 294780194078360140002587235654782191280146712767450382360612211391520019784749701649559912908234033064152428305644028077923495548252760801154546699870396 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.45520106,
4.74447767,
-0.33402282
],
[
4.06223556,
0.13923285,
0.40536337
],
[
4.31685256,
-0.83376653,
-0.28474294
],
[
-0.59534114,
5.42728801,
-0.52966278
],
[
4.53345154,
-1.89592835,
-0.57358813
]
] | [
false,
false,
false
] | C2H3 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
1,
6,
6,
1,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_3282"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1002957726086242266858997 | 10029577260862422668589970534429056012082227306303990274151619802750569535019148255884916639196547931525627416089096144876883861726137468173789513609676059 | 2025-04-16T18:12:42 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,188.095034 | [
[
3.74175355,
-1.31137157,
-6.63685133
],
[
-3.74133685,
1.31132555,
6.63727073
],
[
0.1250446,
1.14381988,
-0.78092076
],
[
-0.27406468,
-0.5282563,
-0.45565061
],
[
0.08565614,
-0.68281534,
0.62420569
],
[
0.06294724,
0.067297... | [] | null | null | null | null | null | -25.987796 | 7.731141 | 3.1917 | null | CO_3214627227804403436357119 | 3214627227804403436357119194527407264726729264170138238539827280128077919873978197765883530060521385837959447929790028714827797282728735555413083438143102 | 10396189467616363941502625787215012648964436860727992574508750308368782506807277453432601245066292554199103671898809552207247768266682423530463508863057708 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.37178772,
0.98743553,
0.78508188
],
[
-1.89621545,
1.17124622,
1.71567792
],
[
6.02803254,
-1.37499818,
-1.94629017
],
[
5.59279492,
-1.00164617,
-0.8715236
],
[
6.33711108,
-1.18381015,
-2.97871863
],
[
4.96084002,
-0.8528... | [
false,
false,
false
] | C3H2O | C3H2O | A3B2C | [
"C",
"H",
"O"
] | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
6,
8,
6,
6,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_910"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4935530401406001077632642 | 4935530401406001077632642759723330204369827900563981745709480803809060563789959221692948857217926315891670219272466957305995079320926344991065866526303369 | 2025-04-16T16:56:41 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,348.087769 | [
[
1.92253748,
-1.72886481,
-0.53934077
],
[
2.2154751,
1.4570573,
1.88110935
],
[
-1.025992,
-0.3441729,
0.25186392
],
[
1.22793402,
0.68432862,
-2.56039387
],
[
-1.16438543,
1.59385803,
1.20219231
],
[
-3.01364878,
-1.66291083,... | [] | null | null | null | null | null | -41.670523 | 3.451316 | 2.144889 | null | CO_4703208879065999731081560 | 4703208879065999731081560440983014724712960832750045236210104452781307933311038662898670905506916670055024842311897058294596757392426585818240897570938380 | 115623703074443352731721758347599025967276968645759611466067484222476627380578494644543597203737070188697529428773623116277444439198500735552749302568049 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.27762369,
-0.27564042,
-0.10061248
],
[
0.85542509,
0.92732677,
0.23342927
],
[
1.73513513,
0.933728,
0.93938325
],
[
1.39473438,
1.38468565,
-0.52163958
],
[
0.02693869,
1.56044511,
0.37356261
],
[
-0.77776649,
-0.72321724,... | [
false,
false,
false
] | C4H4O3 | C4H4O3 | A4B4C3 | [
"C",
"H",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
6,
6,
1,
1,
1,
8,
6,
6,
1,
8,
8
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_8966"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4934710908139048866597169 | 4934710908139048866597169462592765025128521468613339499867779486344628037973799714879441640086573817180148616339486400179914038972716443976232329404549003 | 2025-04-16T21:13:01 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -8,197.049175 | [
[
-4.56290707,
-0.81121652,
-5.12754489
],
[
-1.85570179,
0.48455727,
3.80651738
],
[
0.82935277,
0.66204908,
-0.97676532
],
[
3.55127508,
3.98863714,
2.13981715
],
[
2.03798101,
-4.32402696,
0.15797567
]
] | [] | null | null | null | null | null | -10.570412 | 6.911578 | 4.630465 | null | CO_1247560280520002318833622 | 12475602805200023188336221508840071913071555229497170029640923451176751491559425051777233908666840271791705770914766071459247731698930607849082371474573838 | 13350673433690888744365369123553477516851636791824547725769994933256301791284684020565007761032247804126010502668470749606840136278394615329174532078322128 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.40102207,
-0.159257,
-0.40732049
],
[
0.38417338,
0.15835846,
0.41857408
],
[
0.04632016,
-0.65270651,
0.94724344
],
[
3.42461453,
0.47041862,
0.18390972
],
[
2.78727166,
-0.428397,
-0.25484338
]
] | [
false,
false,
false
] | HO4 | HO4 | A4B | [
"H",
"O"
] | [
0.2,
0.8
] | [
8,
8,
1,
8,
8
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_7440"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4934766447951705166783521 | 4934766447951705166783521683922101793772119948363249917362877849333154198442369658870091893093699285009230278964080534629477887454814277818102343774518280 | 2025-04-16T20:26:29 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,417.278031 | [
[
0.02836305,
-2.15567841,
-1.05537287
],
[
-0.23189185,
0.38730291,
0.19317248
],
[
0.07279572,
0.96609122,
0.48063083
],
[
0.05574188,
2.33686966,
1.06847949
],
[
-0.47118893,
-0.51537565,
-0.03416452
],
[
0.22844406,
-1.03900... | [] | null | null | null | null | null | -55.989027 | 2.570159 | 1.362906 | null | CO_1311684362273544479122358 | 13116843622735444791223587243093280849455500756137672252601085565593231814402306882740947116504582444069223148549989646798789316198498960507741842237981166 | 2715570919853503851002788647504171639316639312977475046618765886332624314508442258732959332161593091199060219547457222887427542473923708649953021211491351 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.31280343,
-0.85839275,
-0.04863561
],
[
0.55230207,
-2.17764573,
-0.21196493
],
[
0.04562846,
-2.64905786,
-0.92618329
],
[
0.22541084,
0.34545751,
-0.10759016
],
[
0.43848449,
1.67843549,
0.06773948
],
[
-0.06280888,
2.1151... | [
false,
false,
false
] | C4H8O3 | C4H8O3 | A8B4C3 | [
"C",
"H",
"O"
] | [
0.26666666666666666,
0.5333333333333333,
0.2
] | [
6,
8,
1,
6,
8,
1,
6,
1,
1,
1,
6,
8,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_1600"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4930498283625653278398086 | 4930498283625653278398086113240707700954140515251695604912604764152865237320441301523231822148648025661714809080797853506445777945600423384233853350318658 | 2025-04-16T21:37:17 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,403.036803 | [
[
-0.71646434,
-0.43790866,
0.72684328
],
[
-0.719473,
0.50851913,
1.25593792
],
[
0.61534894,
-1.75966025,
-1.5485347
],
[
0.63002845,
2.49549019,
-0.42416845
],
[
0.84538756,
0.9359729,
-0.28602831
],
[
0.49706333,
-0.96826312... | [] | null | null | null | null | null | -54.444287 | 4.13597 | 1.600531 | null | CO_1140036556877506702800028 | 11400365568775067028000289884351109505791765173285151829102296682456731944170483489172428304275295054073032077350382927181624459183655599725719597992764183 | 5835263024531787058913042621210830801054274293050944309354122394333762771368370504086436240089691310649834872469875385468811116019343050321826380789881739 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.20601462,
-0.24867064,
0.90124592
],
[
0.17342678,
-0.32391258,
1.96214147
],
[
0.28276177,
-1.21617894,
0.52020134
],
[
2.12403002,
1.02841322,
-0.10289904
],
[
1.08106245,
0.7101407,
0.58414207
],
[
2.17718262,
2.14942387,... | [
false,
false,
false
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
1,
1,
6,
8,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_601"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4930180271170173589431164 | 4930180271170173589431164828633475511826123172094962931167937957108900225706313573654124389447660267166105981639181835023239338832061947389221595954910105 | 2025-04-16T22:04:30 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -11,453.230881 | [
[
-0.73033071,
-0.13866204,
-1.23227166
],
[
-0.20537401,
-1.69598104,
-0.53799604
],
[
-0.34387532,
1.1148774,
3.03350255
],
[
0.82211344,
0.07362257,
-1.86623526
],
[
-0.15166308,
1.37378632,
0.14102579
],
[
0.3454712,
-0.7821... | [] | null | null | null | null | null | -61.448159 | 3.250129 | 1.502182 | null | CO_6733474906525456671872157 | 673347490652545667187215702599983233462413508655903314571171189700033726008876681196877400805399168682005026743123540286519546666949384746676931284290238 | 7971562024239901781265655890804611822933725836045638148209581882884527388300299052083012703867449006052629897627778674192110365356957316143016513384231836 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.01631309,
-0.38715443,
-0.87356046
],
[
-0.67400414,
-0.57997811,
0.32583695
],
[
0.23225742,
0.34936654,
0.81222231
],
[
0.86548647,
0.6070677,
-0.3731182
],
[
-0.35252453,
1.11911666,
1.28738347
],
[
0.96418082,
0.01981603... | [
false,
false,
false
] | C5H8O3 | C5H8O3 | A8B5C3 | [
"C",
"H",
"O"
] | [
0.3125,
0.5,
0.1875
] | [
6,
8,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_876"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1003360837720836652497346 | 10033608377208366524973469467386672288722616256968145312279039883367254517706847337687872094717634443913650712132043291712943360337442553337932532664414010 | 2025-04-16T21:57:13 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,393.80257 | [
[
-1.77716958,
-3.04236347,
-0.0892386
],
[
1.04514846,
1.6144456,
-0.07918506
],
[
-0.0874328,
-0.01589449,
-0.11909402
],
[
-1.64892617,
-0.77345112,
-0.27516897
],
[
2.0820116,
1.56827414,
0.67717099
],
[
1.3766895,
-0.861142... | [] | null | null | null | null | null | -54.848704 | 3.524524 | 1.850752 | null | CO_3652429380190825320161620 | 3652429380190825320161620198060112968481714491014704209604796548380741447000163584614607690597482677262259589058002527661511813617670509964037583481899613 | 4169695746930120199059303163610923164387188849058849197745992497447472741613266780492646390818763296394621316713255551392204726468017172524985724147150596 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.49185894,
-0.17935893,
-0.0740272
],
[
-1.49953099,
-0.9179184,
-0.00939919
],
[
-2.47129948,
-1.34387442,
0.14279727
],
[
0.89419735,
0.08535637,
0.05352657
],
[
0.9363552,
1.30863362,
0.42019416
],
[
1.57026111,
-0.718023... | [
false,
false,
false
] | C7H6O | C7H6O | A7B6C | [
"C",
"H",
"O"
] | [
0.5,
0.42857142857142855,
0.07142857142857142
] | [
6,
6,
1,
6,
6,
1,
1,
6,
6,
6,
8,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7977"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1003528839228638660262301 | 10035288392286386602623011257977870193207376845516425008605004366532630847999076546623431165279273003188365713819874719361042872644765432345131060888525394 | 2025-04-16T20:33:21 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -13,391.978276 | [
[
-0.58402481,
0.50428696,
-0.35714129
],
[
-0.37833273,
-0.03408341,
1.01591451
],
[
1.38422452,
-0.71041878,
-0.55075544
],
[
-0.8976094,
0.18653136,
-0.19881757
],
[
3.31673354,
-0.36339795,
1.78610424
],
[
-2.245993,
3.13173... | [] | null | null | null | null | null | -33.753625 | 4.094745 | 1.803628 | null | CO_1816018389348972328930968 | 1816018389348972328930968634060505473540879047182970827257571580431124247880506286571905481505917981251587655106868151590884993815686032380485123010443883 | 10163604809616858222598317183913979663022701405027666365302410330966875110785118664098673110903124640530272384825129015933506190777857834734279009796148774 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.18704234,
1.01694237,
-0.19347726
],
[
0.59016848,
-0.18038953,
0.34851021
],
[
1.72784234,
-0.78103959,
-0.16224604
],
[
-0.03054464,
-0.93920659,
0.26142699
],
[
4.95865692,
-0.44105161,
-0.6486327
],
[
4.60769486,
0.69152... | [
false,
false,
false
] | CH5O6 | CH5O6 | A6B5C | [
"C",
"H",
"O"
] | [
0.08333333333333333,
0.4166666666666667,
0.5
] | [
8,
8,
8,
1,
6,
8,
1,
1,
1,
8,
8,
1
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_1196"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1003679791389361228870645 | 10036797913893612288706456610565862915222848862016049083985882064645460737663291974598659383173329615002034546593668291095884010516393511499512749524561417 | 2025-04-16T21:09:01 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,256.198749 | [
[
-1.0463111,
-1.49235368,
1.43270328
],
[
-0.54133346,
2.73850182,
0.21265069
],
[
0.19905692,
0.09811086,
0.06014914
],
[
-0.32688005,
-0.40920131,
-0.32136325
],
[
-0.15858047,
0.75212464,
-0.33340909
],
[
0.25883094,
-1.1750... | [] | null | null | null | null | null | -27.544716 | 2.799581 | 1.460388 | null | CO_7613169836398611471586520 | 761316983639861147158652082699342966405672059736828582144610213172178561769826719823357906480711114125543266740812999855121499588598002418228202139498317 | 11271421524910661925343890908179933229427323154326159259027369730852875262467617851303930851454119112098155184631805738087531358661449885416367338024627055 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.42009739,
-0.60547571,
0.24430289
],
[
0.94991966,
0.54929433,
-0.27459592
],
[
0.34855636,
-0.60706855,
1.35087057
],
[
-0.61990292,
-0.72338299,
-0.08135365
],
[
0.99887855,
-1.53660174,
0.00879107
],
[
0.73672943,
1.32001... | [
false,
false,
false
] | CH5O3 | CH5O3 | A5B3C | [
"C",
"H",
"O"
] | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
6,
8,
1,
1,
1,
1,
8,
8,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7450"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1003662535367950410526848 | 10036625353679504105268480706214184158418874933207029461953975092568161043107737848167262538167980236822380340060789813747678429707161134719643701166729127 | 2025-04-16T21:13:40 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,439.990788 | [
[
-1.29911152,
1.27811946,
0.81032426
],
[
0.88262171,
-0.18728308,
-0.93563299
],
[
-0.71246987,
-0.60482767,
0.67982051
],
[
-0.87534778,
-0.28506302,
0.1925469
],
[
0.41812285,
-0.37969035,
-0.37864238
],
[
0.88988448,
0.3730... | [] | null | null | null | null | null | -60.904555 | 3.308464 | 1.455224 | null | CO_2647666375289253515952989 | 264766637528925351595298981096173278441166994889005997758990053540748699184818213989712618619892075922723646521246891968208863753369320004851041535891662 | 9729118061973382194684530004702566886162634638291260998483659224180382371568126065467903165928953241129010372920894166651417772800804213751571555177154966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.44095958,
1.12425422,
0.50635863
],
[
0.24522323,
0.07007291,
0.03546342
],
[
1.6020866,
0.40798286,
0.02404926
],
[
-0.13426546,
-1.15444826,
-0.41543515
],
[
1.91558744,
1.3379997,
0.51631166
],
[
2.13358319,
-0.53156482,... | [
false,
false,
false
] | C6H8O2 | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
] | [
6,
6,
6,
8,
1,
1,
1,
6,
8,
1,
6,
6,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4267"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1003898255825063923534587 | 10038982558250639235345870614564219518336913649637029092580854746186404861748516724749625999941057843352578960872274865071593801615228166593808479080792308 | 2025-04-16T20:58:52 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,385.048 | [
[
-4.14054567,
-3.20685825,
-0.40642609
],
[
3.41237429,
2.46366439,
1.72841545
],
[
0.1701561,
0.06104712,
-1.20967184
],
[
0.83671349,
1.33708579,
0.8984188
],
[
-0.691415,
-0.6173446,
-1.41442638
],
[
0.20396498,
0.05878993,
... | [] | null | null | null | null | null | -47.115585 | 5.252927 | 2.14693 | null | CO_5167754380685822255224299 | 516775438068582225522429998373534892259525279737005953048886208063772473464306841489652171864414380002770666068624076123511141659971766780418299605350032 | 11935037742580711707037789097762909409191195690132300561940468955825509889320676110101769101297234745989329128040622867209676202640173787516590035093473206 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.13898791,
-0.70399434,
0.74970897
],
[
-0.19668694,
0.1304628,
0.83745169
],
[
-0.10565805,
0.45259136,
1.9369689
],
[
0.84259235,
0.45689936,
0.04363405
],
[
0.58840197,
-0.0608447,
-1.24921783
],
[
1.47606386,
-0.03360508... | [
false,
false,
false
] | C6H5O2 | C6H5O2 | A6B5C2 | [
"C",
"H",
"O"
] | [
0.46153846153846156,
0.38461538461538464,
0.15384615384615385
] | [
6,
6,
1,
8,
8,
1,
6,
6,
1,
1,
1,
6,
6
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_1080"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1003810101166215245228433 | 10038101011662152452284337120357116942614289469945232413561726160688322204955135863846694532904225354753963258039542342772229890889103087096288125130559030 | 2025-04-16T16:24:36 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,482.26406 | [
[
-0.0292915,
-0.02370566,
-0.03313951
],
[
-0.16757701,
0.12863463,
0.09245266
],
[
0.01475248,
-0.01166276,
0.03873064
],
[
-0.62915446,
0.12037293,
0.26957452
],
[
-0.02457495,
-0.03266184,
-0.04183227
],
[
0.02016794,
0.0235... | [] | null | null | null | null | null | -74.720496 | 0.694979 | 0.131199 | null | CO_1301488617093974954066069 | 1301488617093974954066069262083389275796764367016789773794423259409348116031349025220591191261578843674924778557825562298512768777569177736814247223048646 | 13157688338887747737935298232361528893442325705274087136990803523643489432048230609870590671457161162924079823507439241302181060027372062791045303226352849 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.74114371,
0.30580961,
-0.06682766
],
[
1.61094859,
-0.70885209,
-0.17961042
],
[
1.05914251,
1.24411435,
0.39942389
],
[
2.64300959,
-0.62091712,
0.16428503
],
[
1.31974205,
-1.66227728,
-0.62656423
],
[
-1.59639694,
0.17154... | [
false,
false,
false
] | C7H11O | C7H11O | A11B7C | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5789473684210527,
0.05263157894736842
] | [
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
6,
6,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_2697"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004108811095539753953758 | 10041088110955397539537582636473072926934166080306828912837783457143313884418441118974140514584562391613096467552583076965433198396534348317227063087263875 | 2025-04-17T18:06:06 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,207.960743 | [
[
-1.25644575,
-2.61988719,
2.85519244
],
[
1.65447277,
3.15579255,
-2.2596271
],
[
-0.32372327,
1.68995288,
-1.01714406
],
[
1.38440306,
0.99150906,
-1.55711413
],
[
0.44776771,
-1.32944969,
0.27905966
],
[
-0.78558465,
-0.7999... | [] | null | null | null | null | null | -31.114115 | 4.219268 | 2.883545 | null | CO_6974362619573734435420617 | 6974362619573734435420617426076305951448157944930213136586804034388174448623658268614516516350761442070273367224127411147931378481950537934453431630618270 | 3227181973782362559972721581160632026902955499383053479965758109235831893482510212063172087137198995026971356340840028150317884646649609951042194236389728 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.86416151,
0.53813451,
0.24601098
],
[
1.10584924,
-0.85320106,
-0.34030814
],
[
0.49476014,
1.28707058,
-0.37653236
],
[
0.19518994,
0.33024396,
1.20809419
],
[
0.52310939,
-1.56864841,
0.19250901
],
[
1.35843429,
-0.8109063... | [
false,
false,
false
] | C4H4 | CH | AB | [
"C",
"H"
] | [
0.5,
0.5
] | [
6,
6,
1,
1,
1,
1,
6,
6
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_3072"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004040004964218340027238 | 10040400049642183400272385496142589768090644786074657713157740391575688384039040387405053493736619009768518303806824334693200008255518754635145811721788121 | 2025-04-16T17:31:41 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,409.187179 | [
[
-2.59918386,
0.39663306,
-1.63451779
],
[
2.27288981,
-0.13511219,
2.03534388
],
[
-0.19033795,
-0.29259322,
-0.21284321
],
[
0.31909602,
0.28043112,
0.22017986
],
[
-1.66479087,
1.10899631,
0.45025782
],
[
0.61415129,
-1.8081... | [] | null | null | null | null | null | -56.515374 | 8.301595 | 2.620604 | null | CO_5104795046119606384467908 | 5104795046119606384467908203763094193382973677914408856728565792908937829087513538338342560021949972461408313061439194214383578627490456518577877860325418 | 5360957152123505273334420170237303432482356490128042140501517307525380344972644238465982081821781835283557393663362033043503784028891598479374358425110365 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.73425613,
0.33924338,
1.66197125
],
[
-0.16183351,
0.25988302,
0.84477094
],
[
1.70481353,
-0.17507803,
1.8249626
],
[
2.29800629,
-1.11691856,
-1.68824592
],
[
3.5437407,
-0.72858205,
-1.6131155
],
[
3.69599951,
-0.63373708... | [
false,
false,
false
] | C7H7O | C7H7O | A7B7C | [
"C",
"H",
"O"
] | [
0.4666666666666667,
0.4666666666666667,
0.06666666666666667
] | [
6,
8,
1,
6,
6,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4803"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004222979776247811609985 | 10042229797762478116099850900345171892566375357479486915273651194070633261521389287271911645144221742812405289232150587268434800727995886244204088981415672 | 2025-04-16T21:57:13 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,134.146326 | [
[
-10.00175551,
4.49985475,
12.39033768
],
[
10.58518619,
-6.41368483,
-9.79767428
],
[
4.03694939,
0.66626559,
-1.44020454
],
[
-3.4554993,
1.9625709,
-0.76427657
],
[
-1.16488077,
-0.71500641,
-0.3881823
]
] | [] | null | null | null | null | null | -15.229294 | 16.547032 | 8.427521 | null | CO_8512303247390288509685734 | 851230324739028850968573417237067736561561957285074057827254076750686114517515046254719315051070126020950770485449084555439441052561569783920209990411879 | 3600097803910686312518803564517473707322443929387525662436808869332079769151729742552922554246763100349250907404490890916970089087320046587323307430296365 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.96525657,
-0.02263582,
0.75698143
],
[
2.60235887,
-0.44710257,
-0.10121444
],
[
3.55275207,
0.39274737,
-0.60777177
],
[
1.95315468,
0.41331762,
-0.38692399
],
[
4.61258527,
0.50408227,
-0.18497151
]
] | [
false,
false,
false
] | C3H2 | C3H2 | A3B2 | [
"C",
"H"
] | [
0.6,
0.4
] | [
6,
6,
6,
1,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_3030"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004265733104258384778647 | 1004265733104258384778647216066624662272298643206190039557354843099659253896840154108503437211290486271256854503184786670930530473717297761147841322720991 | 2025-04-16T21:13:01 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,117.155784 | [
[
-6.01252706,
-2.34219836,
10.83572717
],
[
3.03029197,
-0.58801192,
-0.64748237
],
[
-4.7e-7,
-1e-7,
6.8e-7
],
[
2.9292539,
3.00603395,
-10.01971118
],
[
0.05298166,
-0.07582357,
-0.16853429
]
] | [] | null | null | null | null | null | -15.014531 | 12.611477 | 5.364205 | null | CO_8584979413610789649915886 | 8584979413610789649915886937408038173426078394209314072205197541894406250688786569051456788632008844802164303079508609967130818167400342488170497675377467 | 4671864298492988710464764859306495891705942570371958273908713158634513000364864396068035819353805362571458201268048795356339394736924056391260815359294912 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.34229875,
-0.16456153,
0.0962818
],
[
1.33028552,
-0.12517058,
0.73209652
],
[
-10.60269134,
-0.38255994,
11.68840767
],
[
2.5303187,
0.16552013,
-0.97645696
],
[
2.87458022,
0.49630813,
-1.93262338
]
] | [
false,
false,
false
] | C2H3 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
6,
1,
1,
6,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_6654"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004235676508808024781802 | 10042356765088080247818024512308575371172300163921964700120877944915853402969409708020916389067947533985859338504492536730001929183904273488091883616751476 | 2025-04-16T21:30:02 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,276.696546 | [
[
-3.01047444,
3.4166208,
-0.15037948
],
[
-0.93047352,
-0.1735037,
-0.9655937
],
[
0.17978207,
-0.79823979,
-0.05934051
],
[
-1.51692638,
-1.47030768,
-1.45826911
],
[
-0.20489834,
-1.12647344,
-0.38276002
],
[
0.62970456,
0.15... | [] | null | null | null | null | null | -33.303122 | 6.969422 | 2.244484 | null | CO_2996440460802267246045498 | 2996440460802267246045498498618677503751056615668545712611035377485965356102887740821185244016662904249023437492101582471274183537014886329726602501029016 | 9255830727009798716017851034738436321604013322364198479422195197889737724318994756684596488984155208458680157802071475055385963589515810399168769160912398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08931232,
-0.02302573,
-0.13628108
],
[
1.32560217,
0.19857143,
-0.019615
],
[
-0.61908198,
-0.16657412,
0.8166906
],
[
-0.18127235,
-0.76874288,
-0.85337563
],
[
-0.52616911,
0.99715383,
-0.41916879
],
[
1.37841695,
0.6159... | [
false,
false,
false
] | C2H7O2 | C2H7O2 | A7B2C2 | [
"C",
"H",
"O"
] | [
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] | [
6,
6,
1,
1,
1,
1,
1,
1,
8,
8,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_344"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004408362414432121191606 | 10044083624144321211916066393910545861916882389913260469696491396485975923124813679497886159212817155528585598756354369464443177227945680182842142221856408 | 2025-04-16T18:04:10 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,491.470656 | [
[
-0.2063511,
-0.09094426,
1.02566338
],
[
0.12151096,
-2.59049528,
0.15179218
],
[
0.55582152,
0.61598532,
-0.52149657
],
[
-0.35627002,
0.08054327,
-0.81783419
],
[
0.07963019,
0.59523131,
-0.22262784
],
[
2.41966681,
3.437149... | [] | null | null | null | null | null | -71.230604 | 7.174434 | 1.682214 | null | CO_4009630781320996289420117 | 4009630781320996289420117055962691012997409304922954455713237924382688392040670662812716808164286501137809972847735765606896596477953283270766834975553971 | 6275233551916650173963684354329729431816101052933804266761386557105282259224097922682828575192904218997606130402251982325590157725664420498142169009098557 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.03992083,
1.38495907,
0.20315111
],
[
0.81481472,
0.1372427,
0.77870871
],
[
0.63944582,
1.98775512,
1.04760783
],
[
0.45930139,
1.59324638,
-0.68189442
],
[
2.10894744,
1.51893507,
0.01619506
],
[
1.74900981,
-1.2175361,
... | [
false,
false,
false
] | C6H11O2 | C6H11O2 | A11B6C2 | [
"C",
"H",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.10526315789473684
] | [
6,
8,
1,
1,
1,
6,
6,
1,
1,
6,
8,
1,
6,
6,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6927"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004448764097838036200178 | 10044487640978380362001789636910775107887468523269471061017317742147956802627622830324129018547857451573222094040000748285379796816128121378042971860718294 | 2025-04-16T21:23:51 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,325.398393 | [
[
0.61878219,
1.06470356,
0.15328459
],
[
0.7377292,
-0.35723119,
0.02400158
],
[
-0.41145044,
0.02787993,
0.7626428
],
[
-2.76025502,
-1.3357418,
0.23056327
],
[
0.51736048,
-0.15993133,
-0.85277912
],
[
0.91423957,
0.6961409,
... | [] | null | null | null | null | null | -50.489801 | 3.488553 | 1.458943 | null | CO_1293240090801024080574848 | 12932400908010240805748489379774817764293193115093452766297361421306702186119236348867459277600324702646674181406800775466511106627251092630749623604483331 | 5302082839672335555364915115497729733920834137539838656175113293739004208438894919559017603906163831256667830887960360199924804643453870252335376634068114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.45346494,
0.96350941,
-0.06415786
],
[
-1.42161907,
1.06278247,
-0.61870435
],
[
-0.65291962,
0.4736208,
0.87625008
],
[
0.64916426,
0.12819072,
-0.74745957
],
[
0.71910831,
0.44388653,
-1.7700076
],
[
1.58540937,
-0.024290... | [
false,
false,
false
] | C4H8O | C4H8O | A8B4C | [
"C",
"H",
"O"
] | [
0.3076923076923077,
0.6153846153846154,
0.07692307692307693
] | [
6,
1,
1,
6,
1,
1,
1,
1,
6,
8,
1,
6,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6191"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004408546408456774024465 | 10044085464084567740244654951783832220022771809405252491833062381172656059291999004954959502855401413568828802719112316892672301099108926419319564269537928 | 2025-04-16T15:43:08 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,181.02853 | [
[
1.02438781,
-6.29148876,
-0.8687608
],
[
-2.71815529,
4.70191243,
3.9169576
],
[
-3.11323075,
0.98321397,
-2.86369893
],
[
0.24989724,
2.78636746,
-0.3105676
],
[
2.86230285,
-1.96899588,
-0.77638229
],
[
2.34170454,
-1.144555... | [] | null | null | null | null | null | -21.979131 | 6.696186 | 4.004697 | null | CO_6516955506417758504760447 | 6516955506417758504760447804530942965649437751161131011626584768465918172357591469661399254008088047245692070683143954465884084758877875988931985006925073 | 13062856811065741290483199791684158247396820294544856513889064775544428479085466952479087931388921373137929134658210391796693909050828527974136815663227638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.14522626,
-0.56199622,
0.04116719
],
[
0.5516787,
0.52715201,
0.23186281
],
[
0.12449908,
0.66474779,
-0.56127255
],
[
2.47029186,
-0.19494856,
-0.17723875
],
[
2.22186445,
1.01127121,
0.24198847
],
[
3.14831729,
-0.94892716... | [
false,
false,
false
] | C2H4O | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
8,
1,
6,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5496"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004710125206224019009926 | 10047101252062240190099268150830373566920925158142927134428531998545610279317447762242908141677879164318033213009951986115763887856416356842837761204099128 | 2025-04-16T16:45:20 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -11,436.887756 | [
[
0.20462156,
0.97778911,
-1.03673089
],
[
0.07122835,
0.844792,
-0.12903992
],
[
0.27179823,
0.11144737,
0.55628984
],
[
0.5255385,
0.06542276,
0.01214501
],
[
-1.5414378,
0.46346007,
0.62423362
],
[
2.47994498,
-3.73999263,
... | [] | null | null | null | null | null | -58.822974 | 8.502844 | 2.253482 | null | CO_2455930590463571435062825 | 2455930590463571435062825080368253831089604175683209810302355421793440039513881081865666339692578467273668031873574670584014376769806962443469625637157628 | 5686239262128353371536852805643949497692541944503078076198893848581320935344817378200490723621346835527778720960728653143727754873570289341632584943455280 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.80559134,
-0.80932694,
0.451959
],
[
0.3173487,
-1.3293347,
-0.81047097
],
[
0.76951647,
-1.46428181,
1.30478291
],
[
2.46210349,
-1.10110526,
-1.1962292
],
[
1.62871178,
-0.62148477,
-0.72376125
],
[
1.12168162,
0.67166157,... | [
false,
false,
false
] | C5H7O3 | C5H7O3 | A7B5C3 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.2
] | [
6,
8,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
8,
8
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3521"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004787228363106493343736 | 10047872283631064933437367422502937735698781526883324186335222408791021841008100097468989103950289944813222196036002464101092489467089649777000939433400767 | 2025-04-16T18:46:38 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,303.471912 | [
[
-0.43286303,
1.89473831,
-1.84765498
],
[
1.79606433,
-1.53101572,
0.42909692
],
[
0.27273134,
-0.94613803,
-0.05898684
],
[
-1.84941456,
0.62668173,
0.55068081
],
[
0.19123277,
-0.05799281,
0.94536996
],
[
0.39599249,
0.39889... | [] | null | null | null | null | null | -45.339098 | 2.681647 | 1.322944 | null | CO_1010433612917596383806538 | 10104336129175963838065385329034836710486328957283367664147106481687947807043785298557787529283700488017261044667530589492250549075070405123253478269421091 | 2949158048325612778021059195400843516373126135684962488440723044709477737550960421860748539795615152096703614070892185010815781582513344114180859570739714 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.14900244,
0.69398659,
-0.2039987
],
[
0.32086215,
-0.51349765,
-0.04997027
],
[
0.29737334,
1.63691876,
0.26669656
],
[
-1.13731549,
0.58557747,
0.19035743
],
[
-0.30707032,
0.94491967,
-1.33242633
],
[
3.71008939,
-0.50935... | [
false,
false,
false
] | C3H9O | C3H9O | A9B3C | [
"C",
"H",
"O"
] | [
0.23076923076923078,
0.6923076923076923,
0.07692307692307693
] | [
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4994"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005610462253908724104657 | 10056104622539087241046573016648124212776175703564496025508497437716221176221548432087612094837051996129894751774949455626699621789673181360382026852793577 | 2025-04-16T21:43:25 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,207.399561 | [
[
-0.1106676,
2.63197758,
-3.22934165
],
[
-0.03750192,
-0.92999535,
-1.55667528
],
[
-3.80623658,
-0.71879132,
-0.33942056
],
[
0.17271686,
0.1709891,
3.05476571
],
[
5.26465718,
-2.57153832,
3.58955544
],
[
-1.48296795,
1.4173... | [] | null | null | null | null | null | -19.899347 | 6.871269 | 3.72629 | null | CO_5610107149958252429677929 | 5610107149958252429677929238626567967511071473309054344382361480347320643876747804582300826591687962107311641943887190371535614169272087119194488094915774 | 13250698372253005672204580674099351688562927851150200059049361815247577275112419371919974373125108401434631088458025066701459277684087796252259897180799847 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.41502072,
0.45217302,
-0.54651969
],
[
0.16059728,
-0.27869051,
0.10259584
],
[
3.77706775,
1.00438162,
-0.56045614
],
[
0.52004086,
-0.02466102,
0.92398104
],
[
2.65092501,
0.33453544,
-0.24020063
],
[
3.16644427,
-0.486356... | [
false,
false,
false
] | CH2O3 | CH2O3 | A3B2C | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
8,
8,
1,
1,
6,
8
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4548"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005912558889424192186463 | 10059125588894241921864634760957795153857752537918626574162798174823436106760541318325853977660735349974054754008916929955949408384495098076052301495877712 | 2025-04-17T17:35:57 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,405.259344 | [
[
-0.13696646,
-0.18356926,
-0.34152599
],
[
1.16592706,
2.25418778,
-1.15495212
],
[
-1.65174005,
0.05098117,
1.49023802
],
[
1.82404126,
-1.29088173,
0.02848418
],
[
1.80080322,
-0.07639682,
-0.50394594
],
[
-0.34203399,
0.492... | [] | null | null | null | null | null | -56.666828 | 2.788308 | 1.40617 | null | CO_8699616286511143174519982 | 8699616286511143174519982311608655667296632497487183335351351024983995114468421781258266066785219897857399040869954924446434404771878556582076011560496577 | 9299865444452035064897233902148818765948513979707017185181000635607358939097669612532739199656725297711585040686610826303427251745501805085926988614530224 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.18518745,
-0.47243963,
0.91087446
],
[
0.38853103,
0.69458329,
0.74406553
],
[
0.57391814,
0.56975605,
-0.83972357
],
[
-0.09547202,
-0.79105362,
-0.54791259
],
[
1.55208704,
0.5220544,
-1.21089996
],
[
-0.00744138,
1.21192... | [
false,
false,
false
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
1,
8,
8,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7946"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006008808924067449807455 | 10060088089240674498074552586212690502137504586337805571336669649771964761318425890416112814223187964163988604276434971049692143540349297816165241995722681 | 2025-04-16T17:18:55 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -8,369.328394 | [
[
-4.59224599,
0.04383635,
1.13056837
],
[
3.55590196,
0.13786933,
-6.03674557
],
[
-0.46596515,
-0.0926798,
-0.15571119
],
[
0.83207208,
-0.02302227,
5.84256283
],
[
0.34704247,
-0.0105524,
-0.73122317
],
[
1.79950787,
-0.45283... | [] | null | null | null | null | null | -51.229596 | 7.007549 | 2.210939 | null | CO_6648466095038205210607165 | 6648466095038205210607165777872863528580568401894876014735121742635045865042289367135892230596896866511556792101861307343238046968417409743932918090683328 | 9782429739473942203414690655646603995326012567773683634397723050986577996978101035451013642349364122642974256887367181949430576397683893705570044897233934 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3910014,
-0.07298075,
-0.13837628
],
[
0.73537315,
0.08826777,
-0.61903896
],
[
1.16818689,
0.85872247,
1.26139743
],
[
0.79580719,
-0.0305417,
0.72369209
],
[
1.06558997,
-0.96513823,
1.24786065
],
[
3.83823048,
-0.4524990... | [
false,
false,
false
] | C4H8O2 | C2H4O | A4B2C | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
6,
8,
1,
6,
1,
6,
1,
1,
1,
6,
8,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_2025"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006157339502586703531657 | 10061573395025867035316570966182895762331134308708644755000183660244336413672304773014121525555981623417339213912948895694047625639062213871572040228288641 | 2025-04-16T18:30:27 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,168.789191 | [
[
-6.16568537,
1.66777573,
0.91488603
],
[
6.17422582,
-1.66446829,
-0.91300067
],
[
0.55614081,
-6.99596749,
-1.15504297
],
[
-0.76048145,
7.76370864,
0.71079237
],
[
0.19580018,
-0.77104859,
0.44236525
]
] | [] | null | null | null | null | null | -20.399892 | 7.833181 | 5.753565 | null | CO_3509052382749747145290209 | 3509052382749747145290209965292178546546033460560985471735248368507532495414012689043156857837062948464447373534936422851333028405900382862006809207448574 | 927333454450158599433344999031427592107974806242972050468910569377229783160746626123250107063429966521625131862238438268260617663724186932687993872851084 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.33997046,
0.18899448,
-0.58364528
],
[
-0.8218092,
0.50056947,
-0.41134664
],
[
4.40923135,
-1.05011072,
0.42130983
],
[
4.33127825,
0.09572796,
0.66544112
],
[
4.16912628,
1.17506705,
0.53406011
]
] | [
false,
false,
false
] | C3HO | C3HO | A3BC | [
"C",
"H",
"O"
] | [
0.6,
0.2,
0.2
] | [
6,
8,
6,
6,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_2460"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006327808533605144106465 | 10063278085336051441064652945401328775119596607354160406322186240090125480188850887023313751827325054241030422810714765330318998634464133672993521568539623 | 2025-04-16T16:32:13 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,232.731771 | [
[
-2.63618033,
1.12265194,
0.84191367
],
[
3.03184617,
-1.79829954,
-1.51573229
],
[
1.35682276,
-3.11742817,
1.32120651
],
[
0.6957886,
3.38099766,
-2.72875642
],
[
1.39606046,
-0.04043769,
0.5584483
],
[
-2.22121406,
1.1198797... | [] | null | null | null | null | null | -32.528554 | 4.400157 | 2.345999 | null | CO_6424889408320439368312736 | 642488940832043936831273643097281964039603169842670205171072746493174103792696520618324913565210462515788022593013754458209040417770721153871370743854921 | 7738528143035958501889119279284745620485826357868101448586907581974702772221562289505073883086683576180773558615843653075535568474995868876504837667674231 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.95099362,
0.23087719,
-0.04382369
],
[
0.29784684,
0.9105718,
0.45873672
],
[
3.74821264,
0.57627125,
0.01177702
],
[
3.31838172,
-1.00391552,
0.00745582
],
[
4.31689808,
0.65001083,
0.9223795
],
[
3.16220754,
1.40684404,
... | [
false,
false,
false
] | C2H7O | C2H7O | A7B2C | [
"C",
"H",
"O"
] | [
0.2,
0.7,
0.1
] | [
8,
1,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5270"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1006410327251451280162103 | 10064103272514512801621032514021640862689724090473801848475769311652529187565372283483133637887244136911054015197986119748428610321363561372741981714220157 | 2025-04-16T17:25:18 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,218.151345 | [
[
-4.32393227,
-0.55701284,
1.85004853
],
[
-0.08494829,
0.36071828,
-0.44174977
],
[
0.74608164,
0.96932588,
1.33535093
],
[
-0.08283403,
-0.14677196,
-0.36222239
],
[
4.24143664,
-2.31768504,
5.34705487
],
[
2.82871558,
2.1278... | [] | null | null | null | null | null | -31.666066 | 7.207804 | 3.134629 | null | CO_1116943522395230097963235 | 11169435223952300979632351305023180739955215282494451896868880725074967087577682172110892348095689357432959849636394352540460795006542580957267683266605842 | 6282971436709498384075443243999413430106466761119686909452672305214101072523193168499964010899104551255893892466262438061365457526957449817022457068367803 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.65715115,
-0.28675915,
0.65397977
],
[
1.87788348,
-0.80832701,
1.61715851
],
[
0.7978046,
-0.88659396,
0.1282931
],
[
1.28940108,
0.72422024,
0.93028511
],
[
2.69516142,
-0.3652876,
-0.32469692
],
[
3.67792073,
0.56474773,
... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
6,
1,
1,
1,
6,
8,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5820"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1004924384665129829129867 | 10049243846651298291298672215721510138868511576590680324271313745053951181846891281850672287217750666794238388225795918922257638471361863768546360681701985 | 2025-04-16T18:43:26 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -11,436.573805 | [
[
-0.18861077,
0.50293291,
0.49605875
],
[
-1.94352891,
0.16387316,
-3.06434629
],
[
0.32816543,
-0.5493423,
0.6871303
],
[
0.66026621,
-0.35122472,
1.32524009
],
[
1.05885919,
0.06109996,
0.08580273
],
[
0.39640967,
0.22638369,... | [] | null | null | null | null | null | -58.509023 | 5.638995 | 2.183908 | null | CO_1351019774376336621614400 | 1351019774376336621614400567568303830156740907860619754205832572386640602741727164202602630201897699295065013429235108361505295371919583943832808884100306 | 2451451592304884087627746424503895134903058444563783556232196950243859789137297309782561173641862821960207426400903274914638647028097704879694332117878175 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7218985,
0.56871585,
-0.08378926
],
[
0.23427306,
1.41180867,
1.03829489
],
[
-0.87999651,
1.27538271,
0.95777615
],
[
0.57711099,
1.22287341,
2.01790635
],
[
0.16032178,
2.48960891,
0.79467327
],
[
1.12887053,
-0.34434647,
... | [
false,
false,
false
] | C5H7O3 | C5H7O3 | A7B5C3 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.2
] | [
6,
6,
1,
1,
1,
6,
8,
1,
1,
6,
8,
1,
6,
8,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4542"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005041737192631448196948 | 10050417371926314481969480746711504183146387932997890725644086920844256655935002178908130928222245834698940614711169645012319278023979964991600760572423020 | 2025-04-16T20:29:44 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,187.714258 | [
[
0.09120603,
-3.22837683,
1.7032395
],
[
-0.51535386,
3.10118143,
-1.56579792
],
[
0.43916829,
0.12730363,
-0.13881384
],
[
-0.11562177,
-1.77412574,
-1.82392256
],
[
-0.56861596,
0.56537576,
0.1385732
],
[
0.56000191,
0.787599... | [] | null | null | null | null | null | -27.643407 | 3.651268 | 1.772952 | null | CO_7237242689638640655301888 | 7237242689638640655301888845500813057297347735380685089408036805831155891624378870156943504217545633705918493073410962343021132710307388490155785672252953 | 7836476428474176556157142187420128321829859704174742083569924121301505183704750810322900921768275348513193591984918585727935383123612244542602203001968469 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.26309722,
-0.75175186,
0.38588426
],
[
-0.15074212,
0.30691987,
-0.19653665
],
[
-0.57924146,
1.20885512,
-0.60543585
],
[
4.34141464,
0.27830105,
-0.088455
],
[
5.15502339,
-0.15522182,
-0.7457147
],
[
3.55188707,
-0.53793... | [
false,
false,
false
] | C3H5 | C3H5 | A5B3 | [
"C",
"H"
] | [
0.375,
0.625
] | [
6,
6,
1,
6,
1,
1,
1,
1
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_8482"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005089928112666949494698 | 10050899281126669494946984192404739821074998538138152449869677115562810181103373121149794858860652848667698286534248286771740322689759478638499207665152819 | 2025-04-16T18:05:23 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,177.572245 | [
[
6.98109939,
-1.52319119,
-0.23892316
],
[
1.34179013,
-11.28626735,
-1.76178686
],
[
-0.66805311,
9.61829381,
1.73082937
],
[
-0.65951787,
1.67844287,
0.02564327
],
[
-8.3468324,
2.28335622,
0.62022738
],
[
1.35151386,
-0.7706... | [] | null | null | null | null | null | -19.544297 | 11.501484 | 6.754374 | null | CO_1766916960338344973952864 | 1766916960338344973952864317603920622288454683437356867474073259071102089389324992465725845901614250064341893548533016908319509984177750613129089369788348 | 8301068805045712558302646209872544145013332204554117737280152946466024673081308505405425666487056239843223616265882633951446131335937705927734878854232706 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.05871807,
1.06873253,
-0.1042015
],
[
-1.27066438,
-2.03399965,
0.04085191
],
[
-1.43453016,
-1.21590567,
0.13784498
],
[
-0.46191336,
-2.51668478,
0.3250091
],
[
1.99835395,
1.40486824,
0.00066192
],
[
1.36737576,
2.3133804... | [
false,
false,
false
] | CH3O2 | CH3O2 | A3B2C | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
8,
8,
1,
1,
6,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7576"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005150947913010720594631 | 10051509479130107205946315054804189772605869837266702871293261624520841908140316383419184110287696080194303107274939856196228901659353865584770492188559421 | 2025-04-16T20:41:36 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,220.945067 | [
[
-5.54275872,
1.10472127,
0.1802403
],
[
-0.50529973,
-0.19595772,
0.44630309
],
[
0.11508951,
0.91650235,
0.54018551
],
[
-3.28316593,
-2.85707311,
0.26550576
],
[
-0.21785132,
-2.13582159,
-1.33895402
],
[
6.65779497,
3.45840... | [] | null | null | null | null | null | -33.438338 | 7.503139 | 2.669293 | null | CO_1045791612299517780982807 | 10457916122995177809828071805534621118349223083305450695836329402572350669434684511298520224757159729258258408132355078313598620489708186786080069759380461 | 3819014589594342664571126815881591827515069826283340108118882723260864600700572184585375364851816597837907587877143289797199590186046382736796630134396591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.41442555,
-0.12256209,
-0.00426995
],
[
1.08830335,
-0.57528627,
0.93250188
],
[
0.49960168,
0.14810974,
-0.57776385
],
[
3.32077587,
1.88010499,
0.13821142
],
[
1.77884417,
-0.89696456,
-0.5807412
],
[
2.54734256,
0.6645047... | [
false,
false,
false
] | C3H7 | C3H7 | A7B3 | [
"C",
"H"
] | [
0.3,
0.7
] | [
6,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 10 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_1209"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005318625870664570685478 | 10053186258706645706854789263335684378312263772342027951898413903962291759503595030072210312060879402225200772954089854428500694770175452202559234041701678 | 2025-04-16T18:08:36 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,164.312009 | [
[
-1.57752146,
1.59530512,
1.16645775
],
[
1.19813317,
-1.9961935,
5.65954828
],
[
1.28177807,
0.58969422,
-4.74379957
],
[
-2.8038795,
0.5410583,
-1.5984292
],
[
0.00000844,
0.00000841,
5.2e-7
],
[
1.90148129,
-0.72987254,
... | [] | null | null | null | null | null | -18.98055 | 6.119706 | 3.160586 | null | CO_7905892869115461731832296 | 7905892869115461731832296486032439013734155153065207691780637299421487953787905398368613637844321554932382419781453195781182396724828587167211203674230704 | 256950687752380908089611967042758332452757208661008225229993892846760755976955970757384148656119837727183043759703204143959897983265692757203045515759558 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.35053334,
-0.44154827,
0.0482881
],
[
0.07220115,
-0.51256683,
0.44944331
],
[
-0.40517717,
-0.74792948,
1.911742
],
[
-0.29295331,
-0.21946388,
-0.4729155
],
[
12.11607167,
10.13572223,
0.46113821
],
[
2.21252899,
0.1386462... | [
false,
false,
false
] | C2H3O | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
6,
1,
1,
1,
8
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_8657"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005485350483526663055273 | 10054853504835266630552733289583237180384276879924676359781161350168300606351295660048200853905613379795344876398578806186852472715349224789197431650326451 | 2025-04-16T17:52:43 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,420.462382 | [
[
2.56493414,
-1.99623933,
-1.89487963
],
[
-1.71716058,
0.95692831,
1.02086251
],
[
-2.12654331,
0.81194797,
1.33649056
],
[
-0.38474766,
-0.43597414,
-1.56431006
],
[
-0.53951916,
-1.39577471,
-0.67960044
],
[
1.89398048,
-1.5... | [] | null | null | null | null | null | -58.151927 | 3.762237 | 2.077134 | null | CO_9001051463799513382831421 | 9001051463799513382831421961401090610380733975672318553158907433909296439972113559791616723833023221466972014693867104186964989466965721475238326304811093 | 5734267365552642916644830703092720953954763754603759737403779831139826868476155226217702720266195452071279662265591483416828478036232291674036867622742043 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.63798988,
0.01279708,
0.90094217
],
[
0.46624944,
-0.7016742,
0.75311866
],
[
-1.44227004,
0.11533021,
1.52308431
],
[
-0.1203949,
-0.19846118,
-1.28315242
],
[
0.74751936,
1.20438953,
-0.35606107
],
[
1.21253724,
-1.061516... | [
false,
false,
false
] | C5H9O2 | C5H9O2 | A9B5C2 | [
"C",
"H",
"O"
] | [
0.3125,
0.5625,
0.125
] | [
6,
6,
1,
1,
1,
1,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7624"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005485028267968131407556 | 10054850282679681314075562103822230274989296776677329955143520702241760711270069385704291223565315706635962991886151988850442423939160868296521259903567097 | 2025-04-16T17:09:42 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -12,383.029452 | [
[
-0.90493573,
1.11159009,
2.92728135
],
[
1.01335108,
-0.65559513,
-3.29624394
],
[
1.29843542,
-2.74438963,
-1.21933973
],
[
0.58506354,
-0.27573799,
0.01858035
],
[
1.19179214,
0.87676004,
3.37540258
],
[
1.03509267,
-1.31402... | [] | null | null | null | null | null | -47.139939 | 3.685433 | 2.631984 | null | CO_1040152817119647012565740 | 10401528171196470125657407617470213222509797167806416697795719748959533031676742277245106193187776683661502917218378206725446532801711175238687342357417279 | 55108636493488352940493405136473510442656905973954540435096908244537606070390001669211014817913147574343428739373193770859451922286402543516302897412949 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.26024803,
-0.14320175,
-1.02114942
],
[
-0.6845723,
-0.08564193,
0.14896278
],
[
4.58628437,
1.17137218,
2.10212892
],
[
0.09470385,
0.05919235,
-2.24282062
],
[
3.14438483,
1.29414484,
-1.87895961
],
[
5.36709623,
-1.76213... | [
false,
false,
false
] | C4H3O4 | C4H3O4 | A4B4C3 | [
"C",
"H",
"O"
] | [
0.36363636363636365,
0.2727272727272727,
0.36363636363636365
] | [
6,
8,
1,
6,
6,
8,
8,
6,
8,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3391"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_1005558147999842897987580 | 10055581479998428979875801479791009120008510208643997686315880151246964596185151838424792764433873597545438751884794837997377273108083479329214154948991480 | 2025-04-16T18:07:48 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,415.068398 | [
[
-3.13656374,
2.6123018,
-6.91990771
],
[
-3.51999971,
1.982129,
-1.73446099
],
[
-0.94056104,
-0.28559438,
-0.30845207
],
[
-1.00160841,
1.4862029,
4.33379942
],
[
-0.21742094,
-1.99205172,
-2.67808763
],
[
0.49875459,
0.90433... | [] | null | null | null | null | null | -64.43298 | 12.292844 | 3.023956 | null | CO_1452951053133623062709360 | 1452951053133623062709360455757961822650200813992495187023803199400240601233836992036719074419597856871911722062949729421751037470786827913861772235217270 | 13362152759012000903100661296363975737747708220707730149216521695280929166612859630513427506177636179101712781709044700262351934305275315568545781896362770 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.50956761,
-0.10245678,
-1.60373987
],
[
1.29392096,
-0.12295063,
-1.78864011
],
[
0.36544198,
-0.51162132,
-2.08515939
],
[
-0.52948004,
0.69554145,
2.26120037
],
[
-0.5098201,
-0.07541853,
1.26140056
],
[
0.26856286,
1.3593... | [
false,
false,
false
] | C7H10 | C7H10 | A10B7 | [
"C",
"H"
] | [
0.4117647058823529,
0.5882352941176471
] | [
6,
6,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
6
] | 17 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_8992"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4932712742303340214085059 | 4932712742303340214085059150693413229514366095627598503061783436861509280092930443490759025086971859628083921759390824360082090125288529173675968496644931 | 2025-04-16T20:18:47 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -2,119.310054 | [
[
1.96239041,
-3.5402897,
-0.7921863
],
[
-1.76699914,
1.20331973,
1.75523244
],
[
1.55072326,
0.51849314,
-1.91050305
],
[
-0.35249224,
-0.22209175,
0.51415463
],
[
-1.39362229,
2.04056858,
0.43330228
]
] | [] | null | null | null | null | null | -17.1688 | 4.124583 | 2.515168 | null | CO_3805854027606605642308726 | 3805854027606605642308726290382334604340927923739318595339173149425522349580777378250693235818155079776334275514702273280724303839115567171545692640376342 | 9593180478140157876179223852680301708675728371100768552906676618278019547884257120356590879121131234533319033887545661250377785997892232645915435002638111 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.23524141,
1.77733973,
-0.08755482
],
[
3.90181644,
0.63029501,
-0.34531199
],
[
3.85463544,
-0.58912775,
0.26668611
],
[
3.11655228,
-0.75168116,
1.03742745
],
[
4.55024639,
-1.51619423,
-0.01299222
]
] | [
false,
false,
false
] | C2H3 | C2H3 | A3B2 | [
"C",
"H"
] | [
0.4,
0.6
] | [
1,
6,
6,
1,
1
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_1437"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4941380005450133666595986 | 4941380005450133666595986427296666869453337242658760927330020827101340937367138885295891682514727747128520591482258202353707270358875802109774228436609540 | 2025-04-16T15:44:05 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,228.435911 | [
[
-5.65588593,
3.05705215,
-0.22667404
],
[
1.32621757,
0.52698747,
-0.43405634
],
[
2.45614405,
-4.22096065,
1.08816926
],
[
2.3910322,
0.20632022,
-1.72937401
],
[
-0.18117253,
-1.16597447,
0.81893564
],
[
-0.02300054,
0.52375... | [] | null | null | null | null | null | -29.254145 | 6.433195 | 2.381535 | null | CO_1262893712303982349805076 | 12628937123039823498050769226588792873535965662106029477961000041549333317338950565779587514374533800598080713834115574040473681029007853303249185668012843 | 5938554850808877153503547693356406842816851574676647227049007130978394948257726971494421435317919253841416282869020010489240283907063056483803058966816970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.87204259,
-0.03534388,
-0.07123122
],
[
-0.0924468,
-0.2335221,
0.16709169
],
[
1.25028987,
-0.82367363,
0.12640465
],
[
3.18085682,
0.62715764,
-0.26995081
],
[
3.82506388,
-0.51081835,
0.29600069
],
[
2.50103188,
1.2534428... | [
false,
false,
false
] | CH6O2 | CH6O2 | A6B2C | [
"C",
"H",
"O"
] | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
8,
1,
1,
6,
8,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4170"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4940356961461607354469344 | 4940356961461607354469344037333179913031316600351486831681581615038192602495896761834794275537159105873019072887004243232613139057131640286458741909569570 | 2025-04-17T18:06:06 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,235.551466 | [
[
-1.08957029,
5.73572395,
0.56270874
],
[
-2.18859543,
-5.46054479,
-1.75390508
],
[
-0.53011864,
-0.09817882,
2.36771218
],
[
1.245853,
-0.2343641,
-0.649269
],
[
-1.47514836,
-0.08793782,
0.152289
],
[
-0.00005043,
-0.0001689... | [] | null | null | null | null | null | -20.615373 | 6.138704 | 3.02396 | null | CO_1148643234059338176729382 | 11486432340593381767293820950922860647911343785442246481349612417828263114003658876389918218694140862196808986211580687913539223533757197740528067251033340 | 8727339764350751452069454898169107311657299883067702549510381685381181696695745830430797374684538119821511213781607733264373269867674799004681597125683250 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.90636423,
0.65667137,
0.46641137
],
[
1.01624361,
-0.48720607,
-0.02545043
],
[
0.98215078,
0.77525532,
1.50579428
],
[
1.58272719,
1.478095,
0.16588719
],
[
0.12842272,
1.22959238,
-0.03186288
],
[
7.92614895,
4.00999237,
... | [
false,
false,
false
] | CH4O3 | CH4O3 | A4B3C | [
"C",
"H",
"O"
] | [
0.125,
0.5,
0.375
] | [
6,
8,
1,
1,
1,
1,
8,
8
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_7885"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4947579444394487679681872 | 4947579444394487679681872284483524279289965239761731002442237268743133626128108767274211929627320704833533046032043203619802794328751848460552094330639331 | 2025-04-17T18:48:22 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,482.01026 | [
[
-0.29999851,
2.38057095,
0.75332784
],
[
0.32396481,
-1.13836161,
-1.93059163
],
[
0.11789375,
-0.4937615,
0.13386786
],
[
-0.43672034,
-0.35188285,
1.27166603
],
[
2.1649727,
2.11131123,
-1.01636383
],
[
0.26154822,
0.2948334... | [] | null | null | null | null | null | -74.466696 | 5.168824 | 2.105623 | null | CO_3158684471918077174426426 | 3158684471918077174426426316681791484055509179120929573384236035024096685627620360667756691935209137680112863283400908975240468096768208806556624408380950 | 2824339205347720400193911094001004037045665257412657912015155837282660308616314390058766213404733435400535909114973622727729446095523483864270907808402071 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.32383378,
0.6199503,
-0.8738866
],
[
-0.21605128,
1.95291064,
-1.09886129
],
[
-0.66386468,
2.76923762,
-0.50047068
],
[
0.21752696,
2.30322442,
-2.10169027
],
[
-0.57523336,
-0.26098712,
0.19983518
],
[
0.31131751,
-0.2893... | [
false,
false,
false
] | C7H11O | C7H11O | A11B7C | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5789473684210527,
0.05263157894736842
] | [
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_2527"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4943749300285809782318620 | 4943749300285809782318620535146425445413352764352762432162296389395710081320811576254639325382085543710708734778596709019284651408831277682141453590792744 | 2025-04-16T18:07:48 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,210.690631 | [
[
0.88208988,
0.14747629,
-2.21996883
],
[
0.1920912,
-0.41575936,
0.71924619
],
[
1.46009728,
0.24303892,
-0.22369175
],
[
-2.85880363,
0.31038366,
2.21891307
],
[
1.31313804,
0.56464663,
-3.71740627
],
[
-2.1166001,
-0.552001,... | [] | null | null | null | null | null | -22.168965 | 3.982746 | 2.433579 | null | CO_3841330775349991370250735 | 3841330775349991370250735244179701238092720109775591485778421641848119241686020710544576966409497056385440186387042646535842893675273699159712310931594599 | 2862354642748331973654702444832185443000153737935981422680626452693002082206569955238504873597765710305349363008180256153861224294236195085470055619974214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.15095176,
0.2295428,
-0.18378617
],
[
0.13540317,
-0.30718321,
0.81119902
],
[
-0.75175102,
-0.27354639,
0.33583042
],
[
3.74235021,
0.05500669,
-0.87823463
],
[
2.67556162,
0.03240195,
0.06458241
],
[
4.54820673,
0.26223899... | [
false,
false,
false
] | C2H3O2 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
8,
8,
1,
6,
6,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6978"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4943602138248298040913285 | 4943602138248298040913285232287667774718418715198420329114659891939484295187595215755073732532692672897415725272820107811421860496154822703619424618162735 | 2025-04-16T18:47:54 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,346.413492 | [
[
-1.55458269,
-0.36508388,
-1.67642819
],
[
1.6980936,
1.60907899,
0.27166982
],
[
0.86771803,
-1.07622617,
1.10455584
],
[
-1.47851229,
-0.28875383,
-0.3594609
],
[
-0.94172886,
-0.55387167,
0.46616622
],
[
1.09500113,
0.08381... | [] | null | null | null | null | null | -39.996246 | 2.355093 | 1.556353 | null | CO_5665526993383558843171083 | 566552699338355884317108372840430136795849998815686488894341825728929578078808480890863699553266412189986264824139216880015017239914122936493204359506150 | 4317967673395770333116030972545574096922426699483668901345307062507191647148496725879597113233235460241235524238999662865680268179936167253591962131380936 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.22374378,
-0.44777201,
0.43615096
],
[
-0.02100715,
-0.21026366,
0.01688377
],
[
1.813503,
-1.10849819,
0.97813703
],
[
-0.99813598,
-0.2890621,
0.40614766
],
[
1.08917308,
0.58798824,
-0.54755198
],
[
4.54363475,
-0.2410942... | [
false,
false,
false
] | C4H4O3 | C4H4O3 | A4B4C3 | [
"C",
"H",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
6,
6,
1,
1,
6,
6,
8,
1,
1,
8,
8
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4514"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4943485420922505658184116 | 4943485420922505658184116780525383533994186983370781165925805000953688891387245282291910847319937551277157828522201040559278531563839005865826467699798804 | 2025-04-16T16:29:35 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,231.316018 | [
[
6.0044524,
8.60714944,
4.18417191
],
[
-6.56068511,
-8.53405904,
-4.26554684
],
[
2.77079565,
1.70042954,
1.82061808
],
[
-0.80963742,
-3.12293991,
-6.08074385
],
[
-0.55697132,
-1.69011708,
1.47045739
],
[
0.09759465,
0.43769... | [] | null | null | null | null | null | -29.076413 | 11.578758 | 5.372906 | null | CO_1071501667962585124965513 | 10715016679625851249655138399771835108222750767422729637847399711425945035111940295504054373907539703920779229378562674564962864995505561443095739691585945 | 2198955351845031798181736987991537462874342361615357658781677940409914808566527646502939380797439728577170769665250837323367357040671684661357116835739121 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.66305859,
-0.05760755,
0.08193157
],
[
0.06003686,
-0.84348582,
-0.30605411
],
[
2.60221687,
-0.82191859,
0.31004317
],
[
3.64458151,
-0.18487821,
0.54042948
],
[
3.47888769,
1.07688249,
-0.22203815
],
[
4.24425769,
-0.10204... | [
false,
false,
false
] | C2H4O2 | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
6,
8,
1,
6,
8,
1,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_8905"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4943509393315990211844971 | 4943509393315990211844971079762609017369493486903015029104090572496983761139393082148826120214463998853258410669078325236294228952712461080606269690272516 | 2025-04-16T16:20:59 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,334.626084 | [
[
-1.93529602,
-1.32871225,
-0.74761289
],
[
-1.52887443,
1.04593027,
0.05095066
],
[
1.54063902,
1.70374107,
0.21030933
],
[
1.34782589,
-0.85253284,
0.41783855
],
[
-0.61488414,
-0.32443774,
0.5392745
],
[
-1.92950135,
0.87669... | [] | null | null | null | null | null | -32.288127 | 2.463691 | 1.649333 | null | CO_1026555862064197275181517 | 10265558620641972751815170065737972097478949879750342412983871074669261562178148857310179120310035293810461625390428296831399560746642209015214407846528696 | 11112785791865979765592741880000040897491251688702756548888996668144661900217551310729198093272061531697652588051146875780554059133610897388478382352542765 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.23678122,
0.12272469,
0.59796993
],
[
1.42724313,
-0.82854642,
-0.53946132
],
[
1.56576496,
0.61526137,
-0.68040616
],
[
2.11279244,
-1.61949725,
-0.4687267
],
[
0.55397615,
-1.14321364,
-1.11392559
],
[
0.87048971,
0.955797... | [
false,
false,
false
] | C2H5O4 | C2H5O4 | A5B4C2 | [
"C",
"H",
"O"
] | [
0.18181818181818182,
0.45454545454545453,
0.36363636363636365
] | [
8,
6,
6,
1,
1,
1,
1,
8,
8,
8,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5461"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4943781666156451439585474 | 4943781666156451439585474206252431234189118927422621761566687805832821855774996910522614156404439866456261550610810690832963942397971495125633234565371486 | 2025-04-16T17:18:18 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,310.405804 | [
[
0.13399877,
6.64010846,
-0.76742668
],
[
-1.36608636,
-0.11565496,
-2.54596686
],
[
0.89075467,
-2.45486277,
-0.29714728
],
[
0.55823651,
-1.85459156,
0.53461971
],
[
0.99126809,
0.95982097,
1.53928441
],
[
-0.24441439,
0.0477... | [] | null | null | null | null | null | -51.251538 | 6.685652 | 2.521315 | null | CO_1200839958440171992180395 | 12008399584401719921803950534029124860380862576051269148547727549869219764854092979357881804053719620115960160036643930559326638306403031955433879427872938 | 4854229210572710594339183570490536924654157892727931739106933852855525246556605188495972109551757603334374523472144844221144742383772431639981965293255754 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.38469843,
-0.02912576,
0.50905746
],
[
0.26057295,
0.57503486,
-0.39443555
],
[
1.15391393,
0.7937994,
1.33630222
],
[
0.28265863,
1.71603526,
-0.67074756
],
[
-0.02401695,
-0.00317909,
-1.39768761
],
[
-0.6780833,
0.4713352... | [
false,
false,
false
] | C4H10 | C2H5 | A5B2 | [
"C",
"H"
] | [
0.2857142857142857,
0.7142857142857143
] | [
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
] | 14 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_2629"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4946826886783749923969648 | 4946826886783749923969648366474830496030793985114646893548300111959291587576017719546063224666011343502795856376714151432712346442499119704833581198908865 | 2025-04-16T16:54:17 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,130.938386 | [
[
4.80325614,
0.10839705,
1.29158888
],
[
0.57482252,
-0.30003592,
-0.92882253
],
[
-8.27142978,
-0.49624981,
1.35535858
],
[
2.89335112,
0.68788868,
-1.71812493
]
] | [] | null | null | null | null | null | -13.042805 | 8.396417 | 4.484715 | null | CO_7801674601829603179186296 | 7801674601829603179186296644874139762808194122804665261852823847680978427330868856825850901963208505733833819030597047041934512924011822492551765473806911 | 1521767403826132916981657735214248475259881255979277892628467057364989736578895882503835513013011802051122425639327303348801448554300504082529595284449279 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.07819409,
-0.03543999,
0.30087288
],
[
0.66008361,
-0.25877679,
-0.54340203
],
[
2.7679428,
-0.11088227,
0.17926873
],
[
3.74047519,
0.1798067,
-0.53443616
]
] | [
false,
false,
false
] | C2HO | C2HO | A2BC | [
"C",
"H",
"O"
] | [
0.5,
0.25,
0.25
] | [
8,
1,
6,
6
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_5796"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4946663598586283976442433 | 4946663598586283976442433070422889839580502309530580404071448746486320693746113152547366641482804150807696814963844761222160864195186471392821555166182367 | 2025-04-16T21:21:36 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,165.337143 | [
[
2.25638582,
0.46862103,
0.61465918
],
[
1.03651681,
0.50681741,
0.37584862
],
[
-3.28050957,
-0.97237817,
-1.00265378
],
[
0.24008271,
-0.20339614,
0.52367202
],
[
-0.33996035,
0.09500279,
0.36070461
],
[
0.08748459,
0.1053330... | [] | null | null | null | null | null | -20.005684 | 3.56547 | 1.527094 | null | CO_1747109563765187637125593 | 1747109563765187637125593852132990715741816358725119568288046006809302289664399413273285987993021248325142475383104324121447294533341440259883126124813627 | 6103133649380244039471345653243223923245525734364567882162870746565754289708998006325097526983849064860154199937401091636671225095874342003761292876391209 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.05077603,
0.09974569,
1.25707367
],
[
-1.22555176,
-0.04294377,
0.95221391
],
[
-2.12106891,
-0.37651089,
0.66033097
],
[
5.02046737,
-0.04787371,
-1.47825396
],
[
4.20178885,
0.30929158,
-1.11217575
],
[
4.93070433,
0.1502... | [
false,
false,
false
] | C2H3O | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
6,
1,
8,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_2737"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4948096094454009244067440 | 4948096094454009244067440555046939651486079711024167276411609319845932551895443576076028027248624503880624068520659093832102135796638805443053518909722925 | 2025-04-16T18:14:52 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -9,367.635763 | [
[
-1.84144997,
-2.82657439,
-0.39310063
],
[
-0.86950449,
1.43919267,
-0.81528977
],
[
-0.32940209,
0.35523435,
-0.11239975
],
[
0.45771501,
-0.73253843,
1.17086848
],
[
0.01006868,
-0.53098835,
2.39900504
],
[
-3.90087311,
0.29... | [] | null | null | null | null | null | -46.479126 | 4.395905 | 2.364879 | null | CO_1098537438706619176510115 | 10985374387066191765101159685902513003129977984849708272317987308281738389160885521588453364622908152805912860775376414746887887439456874784366495206441011 | 3771516956149673321491848314434548370291961624084590303276793606449177588631333377186996727109608744749314356236253595371281830571805910592865831461694212 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.26294214,
-0.20125565,
-0.64779196
],
[
0.90810061,
0.97661295,
-1.11885139
],
[
1.41140995,
-1.03509641,
-1.3600613
],
[
0.72226402,
1.05862522,
-2.10364894
],
[
1.54030588,
-0.66820191,
1.91196325
],
[
1.38816414,
-0.50428... | [
false,
false,
false
] | C5H6O2 | C5H6O2 | A6B5C2 | [
"C",
"H",
"O"
] | [
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] | [
6,
8,
1,
1,
6,
6,
6,
1,
1,
1,
6,
8,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4312"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4948430789453786188292328 | 4948430789453786188292328140575325949397111791355534360883427525823941909941703716466677279940464788229239499553902479988525418328886109753744991694860204 | 2025-04-16T16:46:17 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -6,230.529134 | [
[
1.44546412,
-1.90371042,
-0.50432762
],
[
-2.3784967,
-0.16605274,
-0.72941558
],
[
1.09616342,
1.08270035,
1.28384447
],
[
-0.15736291,
0.98940988,
-0.04577521
],
[
0.65740058,
-0.75586844,
-2.7017851
],
[
3.81090085,
-2.0000... | [] | null | null | null | null | null | -28.289529 | 4.303918 | 2.710812 | null | CO_7142736339777179934391886 | 7142736339777179934391886081441372141664922544054411638158011251871966042143064364469048434440128291745967223382478609764725167426960102124704196012690579 | 2779004012715749633785481889617735264213778270914039533216687297240886513753628297149960981370984367152053834610726463628268660600780506935126485030831885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.92482042,
-1.17082267,
0.76344233
],
[
0.0877747,
-1.16319098,
1.48430208
],
[
-1.71504822,
-2.05652189,
0.58528145
],
[
-0.99567511,
-0.50651169,
-0.10653678
],
[
5.5304052,
2.01883201,
-1.18239304
],
[
4.44837955,
1.75268... | [
false,
false,
false
] | C2H4O2 | CH2O | A2BC | [
"C",
"H",
"O"
] | [
0.25,
0.5,
0.25
] | [
6,
8,
1,
1,
1,
6,
8,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_3299"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4950441511242758195031311 | 4950441511242758195031311957471878585421190000131881921094769049875157697961468909190559167032985293942970957900368746878180000304698784828750653867222844 | 2025-04-16T17:19:09 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,162.176852 | [
[
-2.8537028,
1.50279402,
-1.1136022
],
[
2.45633472,
-2.29266311,
1.22123356
],
[
0.36658427,
0.80042338,
-0.16296874
],
[
10.63027845,
4.10327819,
-11.04961881
],
[
1.99213335,
-1.06577718,
4.96484023
],
[
-12.59162798,
-3.048... | [] | null | null | null | null | null | -16.845393 | 15.872422 | 7.257722 | null | CO_1941064004196342770410442 | 1941064004196342770410442890335488159777903469222411789759646759426376825788392604423820656304191815040436466596211674569216243330505692635755820853063518 | 12968062748722773924603303590412293744688296930061813828041591430348181699352338993708897763044087356173450475851946768517970185884260798937577327087616624 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.53087008,
0.61597613,
-0.13548121
],
[
0.77268696,
1.50453737,
-0.55674832
],
[
1.49695962,
-0.62369663,
0.19912877
],
[
4.6753698,
-0.08478778,
0.04155556
],
[
4.13106737,
0.19100506,
-1.24912567
],
[
3.96082497,
-0.2577937... | [
false,
false,
false
] | C2H3O | C2H3O | A3B2C | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
6,
1,
6,
8,
1,
1
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_8528"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4960264953126060306275829 | 4960264953126060306275829155899334750400418893567880889494645414826545785266251821733802756504973568280729618639021171180416541977767555692062716038503804 | 2025-04-17T18:26:41 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -5,210.253748 | [
[
-0.33944496,
0.13349648,
1.79081526
],
[
-2.90218267,
-1.71923659,
-0.61835883
],
[
-0.76232065,
0.88626542,
0.18289098
],
[
-1.0517678,
-0.71365694,
-0.5796408
],
[
0.95880446,
1.21298077,
-0.72545606
],
[
4.68006475,
1.76539... | [] | null | null | null | null | null | -24.789921 | 6.239238 | 2.588227 | null | CO_1288285688029986465277087 | 1288285688029986465277087870558337713616843360399778182263724620932428712486108125611116613996668610893829914589246358066379615405982822868333076430557822 | 3613277541180370196057989393314489183373193253452884523553590878223258766510187079240807802255389858627468103003159402416880312530025924090755501813108368 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.44386025,
0.59139805,
-0.22963885
],
[
0.93430696,
-0.61358278,
0.22028378
],
[
0.16830254,
1.08981624,
0.70036044
],
[
-0.32573173,
0.64640739,
-0.97566151
],
[
1.25622891,
1.15893461,
-0.59167016
],
[
2.84701325,
0.0383556... | [
false,
false,
false
] | CH5O2 | CH5O2 | A5B2C | [
"C",
"H",
"O"
] | [
0.125,
0.625,
0.25
] | [
6,
8,
1,
1,
1,
8,
1,
1
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_4244"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4966747879874851517676247 | 4966747879874851517676247238871245084573659605476254495238743706214907587579411215116845039462682251990261414837033667929144532882601066801074609497713055 | 2025-04-16T21:13:40 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -12,429.150588 | [
[
-0.0212638,
0.01358495,
-0.37432314
],
[
-0.02476327,
0.00698025,
-0.34648439
],
[
-0.01154169,
0.01504093,
-0.01587876
],
[
0.01346602,
-0.00213308,
0.5078348
],
[
-0.01008764,
0.08145877,
0.2579397
],
[
0.04385667,
-0.045407... | [] | null | null | null | null | null | -52.107257 | 0.673205 | 0.26548 | null | CO_2820788043086732131630288 | 2820788043086732131630288680189076599339768440673569009350887839484789955178533185853092669666508292757138272569479649404699388999001034326660531717460290 | 1083935628741299732014849478930998245467401712383461281636430745630171855254137088166835041757646737229257488642080682794025008144668130595790938304467088 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03345498,
-0.01341622,
-0.5404839
],
[
0.08027209,
0.08773324,
2.06253839
],
[
0.69458127,
-0.61347983,
2.62885442
],
[
0.03095903,
0.02666444,
0.69202604
],
[
-0.03571287,
-0.12814568,
-1.85126082
],
[
-0.48486324,
0.84589... | [
false,
false,
false
] | C4H6O4 | C2H3O2 | A3B2C2 | [
"C",
"H",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
6,
6,
1,
6,
8,
1,
1,
8,
8,
6,
8,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_8455"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4967006003474604733120227 | 4967006003474604733120227675140939237762189383849203444387706069853065300219080047791623251991190705762132962807251648555919251195205353279372870918897956 | 2025-04-16T21:29:37 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,275.029552 | [
[
4.3084645,
2.63203555,
-0.19450618
],
[
-1.04404534,
-1.25879219,
-0.76475436
],
[
-0.49963241,
0.09272809,
-0.20648504
],
[
-0.89259587,
-0.42093721,
3.76539969
],
[
-0.16289029,
-0.20213036,
-0.73168539
],
[
0.6588853,
1.368... | [] | null | null | null | null | null | -43.311165 | 5.052555 | 2.426829 | null | CO_4928686873951634263396422 | 4928686873951634263396422605174111860030185922046054310950015229361688778465497498040056133127500789046900906482818798000566980216746518439926556568741232 | 8577594898509079093449898881051195720871430641463490643136517921104020156571993611622323994625062703985944102626560380626287228451008137645173682441316206 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.64487954,
-0.0191209,
-0.28181892
],
[
-1.0691101,
-0.14539682,
-0.58249122
],
[
-3.05305255,
0.97894166,
-0.33086953
],
[
-2.48300885,
-0.4005566,
0.64746965
],
[
-0.76164416,
0.11095432,
-1.59189421
],
[
-0.94463417,
-1.2... | [
false,
false,
false
] | C4H8 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_8132"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4961810307095863906302477 | 4961810307095863906302477530816607775319183922384312533090489322597998052130464507439319688644775885401869346858933493973889610336463323794039958295231248 | 2025-04-16T20:22:20 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -10,407.214968 | [
[
0.53038005,
-2.63161698,
2.9589779
],
[
-0.27448958,
2.07253228,
-0.94893953
],
[
-0.40931009,
0.16544852,
-0.92379638
],
[
0.2016132,
0.20773928,
-0.29813981
],
[
0.19081189,
-0.46423613,
0.32593771
],
[
-1.30851055,
-0.73053... | [] | null | null | null | null | null | -55.564613 | 3.99528 | 1.638555 | null | CO_2781029120157303128225898 | 2781029120157303128225898273124666623239810792509920946425490164085851232356874189411310454434999105823921212328154259103563043577877038667378206818310949 | 6454413993645484275990590638541503297404303002146679073707591723709574518965162926093775824438297870944144864195663939470361303133139767403977052691192875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.60502115,
2.75079104,
0.12839706
],
[
0.25869957,
1.87764162,
-0.65374826
],
[
-0.14707496,
2.83789295,
1.16455388
],
[
-1.58962966,
2.27015791,
0.29061298
],
[
0.14894098,
0.6051817,
-0.40005109
],
[
-0.39169526,
0.0992622... | [
false,
false,
false
] | C6H6O2 | C3H3O | A3B3C | [
"C",
"H",
"O"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
6,
8,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
6,
6
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6697"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4970676345941830323763680 | 4970676345941830323763680809688995517143463712235656097664908385334007673327163620081183105829735640359755326446391652502968094474376112099412480237073115 | 2025-04-16T15:44:54 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -4,233.089903 | [
[
3.65126437,
2.00513865,
0.55535915
],
[
1.97500301,
-2.15599653,
-0.58497212
],
[
-1.7181635,
-0.03608481,
-0.59744314
],
[
-0.45014438,
-0.60601756,
0.00489307
],
[
-0.86171555,
-1.10066712,
0.46315525
],
[
-2.5959327,
1.8935... | [] | null | null | null | null | null | -32.886685 | 4.272688 | 2.423308 | null | CO_1089308597631035607280157 | 10893085976310356072801577862948782015308596127022862305299302563440677100626095141299651339753853289213809519610217592894054470214208873886619873267877635 | 10461078012401375852113987769177754011301364209607753996737288414494689368778695553567677288447527668963740443533520561371927060724987812137912370374345590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.40760284,
0.03679466,
-0.68439286
],
[
-1.6334817,
0.36411085,
0.70538743
],
[
-0.39519196,
-0.51409567,
-0.59936045
],
[
-2.20375669,
-0.42109874,
-1.25287196
],
[
-1.04424631,
0.99853184,
-1.23964962
],
[
-2.36871975,
0.9... | [
false,
false,
false
] | C2H7O | C2H7O | A7B2C | [
"C",
"H",
"O"
] | [
0.2,
0.7,
0.1
] | [
6,
8,
1,
1,
1,
1,
6,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6667"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4975550255568182976305188 | 4975550255568182976305188342934858511440592631164439700065595235595129706119186117886513325738334279896984599002434628917483360965792142245387402536322466 | 2025-04-16T16:08:09 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,206.520169 | [
[
-1.26512489,
4.51649311,
-2.61346777
],
[
1.28470519,
-3.25186997,
2.33397923
],
[
0.26531768,
-3.01450535,
1.12024976
],
[
-0.28477211,
1.75003788,
-0.8408228
],
[
0.47603229,
-0.12456604,
1.25371605
],
[
-1.61780824,
-0.5614... | [] | null | null | null | null | null | -32.731379 | 5.369308 | 2.805695 | null | CO_1137221855512778718214048 | 11372218555127787182140487314072276873012897663250799105599900348389578040746092684853191835530035957065947567232256074348111847793233099372884355605807757 | 5291198944617176698825616012503311502841733791524854678455230556596669038616454489671726136267585749853471991774352918613662028990011398351808500330799073 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.88483315,
-2.10388579,
0.91699547
],
[
-1.23608093,
-1.1158269,
0.24827343
],
[
-0.91354648,
-3.09213158,
1.10652975
],
[
-1.31684029,
-0.20572979,
-0.22315352
],
[
6.4590759,
3.49536739,
-1.62246446
],
[
6.43448255,
2.6324... | [
false,
false,
false
] | C3H6 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
1,
1,
1,
6,
1,
1,
1
] | 9 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_8452"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4975052242588285222341150 | 4975052242588285222341150455426691892997225398321080025645512771482568493866591471363181332860689686271309523295681273300580290598321750571892201662114514 | 2025-04-16T15:18:29 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -7,347.798631 | [
[
-3.23147913,
-0.02677516,
-0.66203763
],
[
0.33227047,
-0.67416511,
0.48233395
],
[
-0.19080285,
3.49441358,
-1.06654788
],
[
-1.024359,
-2.09944717,
0.49696358
],
[
0.85221203,
-0.33163992,
0.02493897
],
[
0.75038619,
-0.2036... | [] | null | null | null | null | null | -46.475611 | 5.415938 | 2.365071 | null | CO_8064341989563179370417370 | 8064341989563179370417370807594593864478588002287832549072932321915112092554998668768065925402081107043599171984426740581512768541873640474391207143984481 | 3836935848528117471515001654141853670553679082304931327998237774387461938709972772238423024733613147209362132588901431804291970601914708356322898364017006 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.36427602,
0.36188625,
-0.11940342
],
[
-0.29328716,
0.64565328,
-1.0659202
],
[
0.61729512,
-0.51917875,
0.31895271
],
[
1.7628429,
0.68407614,
0.21344768
],
[
0.26881215,
-0.75728,
1.33490724
],
[
0.77636562,
-1.31526642,
... | [
false,
false,
false
] | C3H9O2 | C3H9O2 | A9B3C2 | [
"C",
"H",
"O"
] | [
0.21428571428571427,
0.6428571428571429,
0.14285714285714285
] | [
8,
1,
6,
8,
1,
1,
1,
6,
1,
1,
6,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"COLL_validation_6410"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4975350983414978145932825 | 497535098341497814593282557644379679590716106966217182413373134315824515011574373530884330448299614126740449892507235913487376779017055476111538829580013 | 2025-04-16T16:09:54 | DS_1y25o4zvyfm0_0 | 1 | ORCA | DFT-revPBE+D3 | -3,079.761726 | [
[
-37.52019377,
6.36389648,
-33.88154043
],
[
37.52019377,
-6.36389648,
33.88154043
]
] | [] | null | null | null | null | null | -6.077803 | 50.953144 | 50.953144 | null | CO_1100077044322027690519164 | 11000770443220276905191647546368170096883856735827037747435654455264896778148068094191608441848247027811665570187160325664338614747895623519440594535105760 | 11000770443220276905191647546368170096883856735827037747435654455264896778148068094191608441848247027811665570187160325664338614747895623519440594535105760 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.89311818,
0.06646511,
-0.35360792
],
[
2.57877102,
-0.04989765,
0.26546564
]
] | [
false,
false,
false
] | CO | CO | AB | [
"C",
"O"
] | [
0.5,
0.5
] | [
6,
8
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"COLL_validation_1460"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.