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_4893124146518997493512240 | 4893124146518997493512240164855256816745491356888891467809632052499256016069331605291060024442515296689948716653803269898031556689303133712041888655096948 | 2025-04-16T20:20:45 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -6,308.373333 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1544187031098252645049100 | 1544187031098252645049100984722236382587046454595464458099763487541982032629757551782064217964603978877766488269235509367147475029003564851819504766350485 | 10091680870916875014833076842523105048945751629980476927479976305836489866442871775722789900012917792727404181641859174549410672527870130257483802591767486 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4561401381,
-2.1212748902,
-0.6416726573
],
[
-1.0547643381,
-1.0166082302,
-0.1617385373
],
[
-0.3837252281,
0.2304534698,
0.2248166627
],
[
-1.1204591481,
1.3068670598,
0.5901819927
],
[
1.0938884619,
0.2722595498,
0.2386147127
],
... | [
false,
false,
false
] | C6H8 | C3H4 | A4B3 | [
"C",
"H"
] | [
0.42857142857142855,
0.5714285714285714
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 2 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8737/MD_1148995512400111108218737.json | null | {"aniso_di_pol": 45.16829504431147, "di_moment_1": 0.0085, "di_moment_2": 0.0113, "di_moment_3": 0.0004, "di_pol_1": 85.43651146397254, "di_pol_2": 101.9255105190258, "di_pol_3": 57.85283019980927, "di_pol_4": -0.155038828389966, "di_pol_5": -7.091531569083032, "di_pol_6": 11.5709326891276, "homo_energy": -0.247, "iso_... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4893392666009564111223605 | 489339266600956411122360579032769579985682286798276986616768363522339417352521156904374679122939054549809291491352617882314185844736955797126829476998381 | 2025-04-16T21:35:56 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,393.984515 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1194471759306556848414367 | 11944717593065568484143671352713030093050157398311325652040589520520747964199888445586011742671173037323965135645224938580726814263267434848636421380396851 | 8090501944022973057847381771360797435420362173016448981291219056947850774933003751552916289292385597137655097383808653431041388677484708795663709530023434 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0725105378,
0.0229320292,
1.1340429425
],
[
-1.0269300178,
0.0070361492,
0.3016216825
],
[
-0.3255575778,
-1.2420356408,
-0.2145012475
],
[
1.0409236522,
-0.7507236908,
-0.6472828475
],
[
1.7341861922,
0.0029636692,
0.3755404125
],
... | [
false,
false,
false
] | C6H8O | C6H8O | A8B6C | [
"C",
"H",
"O"
] | [
0.4,
0.5333333333333333,
0.06666666666666667
] | [
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7360/MD_1290626579679813700777360.json | null | {"aniso_di_pol": 25.069611366114767, "di_moment_1": -0.407, "di_moment_2": -0.0113, "di_moment_3": -0.7286, "di_pol_1": 78.14293690646201, "di_pol_2": 72.13567970074428, "di_pol_3": 66.27893905207638, "di_pol_4": -0.232744655899874, "di_pol_5": -13.20019906283424, "di_pol_6": -0.072204115751542, "homo_energy": -0.267, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4891139927625078628461577 | 4891139927625078628461577803014458045955256131200358531037214000090167179541518302361956182766240049570915536459452584514319409521476239357854264953431527 | 2025-04-16T16:08:33 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,355.832206 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7135701900805727316649840 | 7135701900805727316649840215026125982101386408996204673188827660246112362987342942123342233194461216432927630593520630099836991605823149357922541739809608 | 11615924327927739118172483647725694197449160979867707672893840671817229057346909656111748363520014321267747412263715361486497431378227619400173630856935862 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2784524364,
-2.6709652133,
-0.640143506
],
[
-0.6442844064,
-1.4333685033,
0.052255144
],
[
0.4290762136,
-0.4749454533,
0.104118494
],
[
0.6052238436,
0.4481482267,
-1.094533886
],
[
0.1410978136,
1.0223600767,
0.217921014
],
[
... | [
false,
false,
false
] | C5H12N2 | C5H12N2 | A12B5C2 | [
"C",
"H",
"N"
] | [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] | [
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7974/MD_5225827732281426636757974.json | null | {"aniso_di_pol": 18.709385108520006, "di_moment_1": 0.2419, "di_moment_2": -0.6517, "di_moment_3": 0.3824, "di_pol_1": 77.09250639990412, "di_pol_2": 91.88901256453657, "di_pol_3": 74.78314289146905, "di_pol_4": 1.047263067609402, "di_pol_5": -0.518312533439102, "di_pol_6": 5.400759261763717, "homo_energy": -0.241, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4891030871257096779560965 | 4891030871257096779560965680455063228283746988730875883032538023992479067859437694319695940110143608001614893688565724322666729692399772531769438909892370 | 2025-04-16T19:02:01 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -7,838.083259 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1293212152726785561029325 | 12932121527267855610293250160973371173304779115232756062586945631013234213995938519244294464399055031012952535389134490728999558109400785357078863305815034 | 3978347723263816361924692064395592244442792539209322536036852403927088516205968877543682711966921230702409061123865800310213954933298228701053077814912930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7672541422,
0.8548226945,
0.4933734569
],
[
-1.1875192422,
-0.2506837055,
-0.3563124531
],
[
-0.3478169722,
-1.3580709355,
0.2606456169
],
[
1.0801276578,
-1.3196497655,
-0.3134732731
],
[
1.6749454378,
0.0413059745,
-0.2958352731
],... | [
false,
false,
false
] | C6H11N | C6H11N | A11B6C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.6111111111111112,
0.05555555555555555
] | [
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5367/MD_1011919900175203301665367.json | null | {"aniso_di_pol": 14.557488924284122, "di_moment_1": -0.0345, "di_moment_2": -0.1474, "di_moment_3": 0.3535, "di_pol_1": 81.21300658639343, "di_pol_2": 79.82087167463649, "di_pol_3": 67.8905922438085, "di_pol_4": -2.627263304439206, "di_pol_5": -2.012451707746376, "di_pol_6": 2.462038134501654, "homo_energy": -0.231, "i... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4894837304402494468866877 | 4894837304402494468866877037784273890731916360795245375547002879075656976872245718621942481303669805255472418428568047023824813798716304335750743012870801 | 2025-04-16T16:55:24 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -7,293.606563 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8309518749468779890673221 | 830951874946877989067322112617735554204889749308878654269022987816770936778002783421292079990537706203559839196022447875440280314796879284288011862116759 | 4819146396837780981047436562576994397463113825338946835489515269902897931370590000710034120388623952215202016309947146120948587734236105902403455125831315 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5971417835,
-0.6507492985,
0.2271096865
],
[
-1.1578340135,
-0.7864774285,
0.1275322865
],
[
-0.4829201135,
0.2942761015,
-0.0214055735
],
[
0.8771724165,
0.3285496015,
-0.2310603135
],
[
1.6401575865,
-0.9061445185,
-0.1530340235
],... | [
false,
false,
false
] | C4H10N2 | C2H5N | A5B2C | [
"C",
"H",
"N"
] | [
0.25,
0.625,
0.125
] | [
6,
7,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9426/MD_1109645045345594623879426.json | null | {"aniso_di_pol": 38.151588702879636, "di_moment_1": 0.4885, "di_moment_2": 0.7558, "di_moment_3": -0.0, "di_pol_1": 94.25749308693001, "di_pol_2": 72.37841531188357, "di_pol_3": 54.54482363990197, "di_pol_4": 9.185290561172271, "di_pol_5": -2.113761423328252, "di_pol_6": -0.840137885657475, "homo_energy": -0.228, "iso_... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4894839930847726050883071 | 4894839930847726050883071952286213333538036910685845819551853889435658665634046369703293810323932311263319306261269224258937113009339889945578725158882417 | 2025-04-17T17:56:16 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -7,867.623321 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4731654212188995283641324 | 4731654212188995283641324165997458730357217834769067392001582726018151030466321715685864804734133960381291455627669221984696129345001629968993600056623834 | 12276090940574752222514581032678427017540725664179225626650796323910799653983287830683784888379660628792008231362151310551726481956551003704568484992165658 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4078163182,
-0.9574082054,
0.0099667634
],
[
-1.0161386682,
-0.6417336954,
-0.3094473066
],
[
-0.5344706182,
0.5548291446,
0.3821838634
],
[
0.9792288118,
0.7394566046,
0.1885160334
],
[
1.8070733518,
-0.3122904254,
0.9208890534
],
... | [
false,
false,
false
] | C4H11NO | C4H11NO | A11B4CD | [
"C",
"H",
"N",
"O"
] | [
0.23529411764705882,
0.6470588235294118,
0.058823529411764705,
0.058823529411764705
] | [
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4648/MD_1680292499350275483884648.json | null | {"aniso_di_pol": 12.66571919626696, "di_moment_1": -0.3289, "di_moment_2": -0.256, "di_moment_3": 0.2876, "di_pol_1": 75.00919507956776, "di_pol_2": 63.65185946160533, "di_pol_3": 62.85032623005175, "di_pol_4": 2.477624657646058, "di_pol_5": 0.869292758579889, "di_pol_6": 0.578143997568388, "homo_energy": -0.25, "iso_d... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4894305674543841327770148 | 4894305674543841327770148675487670294516253341172895842484878637949373512988797527407102266841865795440444796154007795085654524402066841252791381477291470 | 2025-04-17T17:56:16 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -7,370.427638 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1379877894457550470694062 | 1379877894457550470694062177041227009252395967997670239363929585295167154231036803823290027486841380459274880025206493773922746999682187132664480642008645 | 3743052971796743454600118091871670364917931481098623359657425236885052757563005337675317437284688369252953501948634788661557438807149046337384904395052553 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.3856537544,
-1.8219322371,
0.8773994675
],
[
-0.7079635644,
-1.3369247571,
-0.1688181025
],
[
-0.0839025344,
0.0458837929,
-0.2723952725
],
[
-0.1229633844,
0.8168434129,
1.0238103975
],
[
-0.8032290144,
1.9508862429,
1.2196154775
],... | [
false,
false,
false
] | C7H10 | C7H10 | A10B7 | [
"C",
"H"
] | [
0.4117647058823529,
0.5882352941176471
] | [
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 2 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0607/MD_4030597891869791135590607.json | null | {"aniso_di_pol": 35.06797653237909, "di_moment_1": 0.0043, "di_moment_2": 0.0028, "di_moment_3": -0.0323, "di_pol_1": 85.65084614745984, "di_pol_2": 92.28659868555253, "di_pol_3": 95.11156071035391, "di_pol_4": 1.875390430466134, "di_pol_5": -19.41167293306139, "di_pol_6": -2.450387791114555, "homo_energy": -0.275, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4896968612769068521439672 | 4896968612769068521439672486215681854718915418427028400774169990698363559994994033134272732082942297775436045957391833734490980365852684531508681706511832 | 2025-04-16T16:28:27 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,364.437013 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1213996300016184316779039 | 12139963000161843167790396599745404500392318219910101876522993426977607437520911632851719355935102805938145749403610669957591249081762476999217450567055227 | 5139584880115779724244315385261681466705583388140360774741552887496664396522286239722043005986647544872759190666466496390241039844965435005720098362153095 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5611006387,
-1.4001842339,
0.0584462894
],
[
-0.0381877287,
-1.2115148839,
-0.0123520006
],
[
0.6213135913,
-2.2298371339,
-0.9435416106
],
[
0.3389863413,
0.1375849561,
-0.4308245206
],
[
0.2550450813,
1.2584754461,
0.3807908894
],
... | [
false,
false,
false
] | C5H12N2 | C5H12N2 | A12B5C2 | [
"C",
"H",
"N"
] | [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] | [
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8878/MD_5974479877720262929418878.json | null | {"aniso_di_pol": 22.368237437714676, "di_moment_1": -0.0303, "di_moment_2": -0.8476, "di_moment_3": -1.1718, "di_pol_1": 70.40370528983864, "di_pol_2": 92.05821848375803, "di_pol_3": 82.44167540908514, "di_pol_4": 3.358553163279054, "di_pol_5": -3.826894182380257, "di_pol_6": 4.810016191469209, "homo_energy": -0.248, "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4896359700033058141955441 | 4896359700033058141955441106872122970148509977708241316503764149568287325002788879237722340765924283764720430865559885029419381030637393920238626236191438 | 2025-04-16T16:51:12 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -9,300.574278 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1211743651435981371723541 | 12117436514359813717235412081530123049013991216306908533534220692873104451146338445084317505857061635995809225680267965059883274337653573712296836540029391 | 1147842348687866321478848914983819019223816561567119141976763504155496728164688244378057530858786232328202596065665378060741433129671563246088225582636425 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0257398642,
-0.4286915757,
1.769969647
],
[
-0.0144980142,
-0.3754330857,
0.611024537
],
[
-0.0562593042,
-1.7158145857,
-0.119557493
],
[
0.7558447158,
-2.6087094757,
0.029840337
],
[
-0.3811017442,
0.6659249243,
-0.335228543
],
[... | [
false,
false,
false
] | C4H8N2O | C4H8N2O | A8B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] | [
6,
6,
6,
8,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2792/MD_4896304114160572342912792.json | null | {"aniso_di_pol": 30.15751955965571, "di_moment_1": -0.1196, "di_moment_2": 1.8392, "di_moment_3": 0.0466, "di_pol_1": 66.87516135297172, "di_pol_2": 87.38211116143542, "di_pol_3": 69.01201077540892, "di_pol_4": 3.221520612081926, "di_pol_5": -2.034823514789639, "di_pol_6": -12.71008823170179, "homo_energy": -0.256, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4896056262140264200694100 | 4896056262140264200694100228639227183072463836844528497898229521292775590392589563777086957269061029284792559671999251230886180167624541228672618624086534 | 2025-04-16T20:26:41 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,869.897444 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2171585857004175689893451 | 2171585857004175689893451483095982205675012299587308135848344742984461374168094631003344095699165263187624510347723296342127995323406001671258348855842025 | 5304656363190441550702973308774823602678919864168133464923020668730576538123404384403039923105479970035342809212522194203913837733168796401746721318493672 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4568313379,
-0.1867571962,
1.1763417888
],
[
-1.1784147079,
-0.6195514362,
0.6379145088
],
[
-0.0556820079,
0.1654730738,
0.6878622988
],
[
-0.0232538779,
1.2676508238,
1.2348333988
],
[
1.1748009621,
-0.4252694662,
-0.0124296512
],
... | [
false,
false,
false
] | C5H9NO | C5H9NO | A9B5CD | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.5625,
0.0625,
0.0625
] | [
6,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8381/MD_8687736328346642842898381.json | null | {"aniso_di_pol": 27.718837061519633, "di_moment_1": -0.4507, "di_moment_2": -1.275, "di_moment_3": -0.5163, "di_pol_1": 78.60134936974765, "di_pol_2": 68.95122314513453, "di_pol_3": 81.74476054981498, "di_pol_4": 3.25218167744697, "di_pol_5": -12.35533984304422, "di_pol_6": 6.959413732035028, "homo_energy": -0.271, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4897059291724095972410419 | 4897059291724095972410419804828725006738671073209546442953334833029461647622331394088020740479346954028435776034240745122665396659537001079618043092551301 | 2025-04-16T21:44:51 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -9,789.30798 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5967876868425403936839522 | 5967876868425403936839522179643777014040327232331808148535232312443711740398287228125109576922056422921807047673934197698142241297851236664991627130585729 | 4419479039382783125156889992604397506887636762129116895192624822189447745053168272253697288001643831185383570223698317343376118828719004759346231841530314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.5934700009,
-1.5435433977,
0.5197278054
],
[
-0.2866600709,
-1.3773636177,
0.1937744454
],
[
0.3437527291,
-0.1649309277,
0.0775084354
],
[
-0.3689854809,
1.1361578123,
0.3351139954
],
[
-1.6759112809,
1.2170756223,
-0.2908273446
],
... | [
false,
false,
false
] | C4H7NO2 | C4H7NO2 | A7B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] | [
7,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5056/MD_6884563953168382870665056.json | null | {"aniso_di_pol": 45.391146659459665, "di_moment_1": -1.4698, "di_moment_2": -1.4905, "di_moment_3": -0.0259, "di_pol_1": 89.18609433300587, "di_pol_2": 78.63611940704695, "di_pol_3": 51.1101613647434, "di_pol_4": 14.53428740039763, "di_pol_5": -8.542909791245961, "di_pol_6": -4.01236576099806, "homo_energy": -0.249, "i... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4876563588634200160187802 | 4876563588634200160187802887169407936667769696923991607991723520969859180732710533440343771166154774954442677260345353406120505676507079601172181391555405 | 2025-04-16T21:13:01 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -8,811.79681 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1445869040955217022086769 | 1445869040955217022086769098645383106073413777422833152505215607892091093673519468647480432354411477153883069440893590293759058386419814715550721145262550 | 10782148456208926155601303031265968709094735391268858107530842162161076519193256305864308164234612776526382241031181237482661410689761550299026552846791555 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.438473989,
-0.6468751137,
0.9209846477
],
[
-0.988494829,
-0.7182517837,
0.7540220277
],
[
-0.520209269,
-1.2779343037,
-0.5180353523
],
[
-0.416201659,
0.1875803663,
-0.2483452523
],
[
0.851051561,
0.8921175763,
0.1303314177
],
[
... | [
false,
false,
false
] | C5H9NO | C5H9NO | A9B5CD | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.5625,
0.0625,
0.0625
] | [
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9712/MD_8348849204508288721759712.json | null | {"aniso_di_pol": 20.239731957351225, "di_moment_1": -0.4409, "di_moment_2": -0.4365, "di_moment_3": 0.2029, "di_pol_1": 82.31216439799609, "di_pol_2": 67.1339130216148, "di_pol_3": 64.0433728110711, "di_pol_4": 4.311469762002646, "di_pol_5": -4.675300394923442, "di_pol_6": 0.698900085626574, "homo_energy": -0.268, "iso... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4876202608130373585896522 | 4876202608130373585896522843203090070795443440587116972484278277339685255928884285883254661424018627652835226133406403673938554064378590699883537804122623 | 2025-04-16T21:21:56 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -9,722.108462 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8165860252241763836052641 | 8165860252241763836052641296486663432080221570988512652386165226323259982532558042400059007056413501895556789505141642031957713047873117270604827260737103 | 13344979731804501053243924768081527035060049188497567909515041100828227348260931577768921080299878343896629296023468457627504178803247610232803911273318580 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6125121776,
-0.0229499236,
0.6483645966
],
[
-1.4007544876,
-0.0289849936,
0.6757315666
],
[
0.0599686724,
-0.0063080236,
0.7589162666
],
[
0.6410050524,
-1.1403758136,
0.0554349966
],
[
1.1643648824,
-0.5729318036,
-1.0700750034
],
... | [
false,
false,
false
] | C4H3NO2 | C4H3NO2 | A4B3C2D | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.3,
0.1,
0.2
] | [
6,
6,
6,
8,
6,
7,
8,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9079/MD_6688451947208934747439079.json | null | {"aniso_di_pol": 26.459410997307703, "di_moment_1": -0.411, "di_moment_2": -0.8265, "di_moment_3": 0.2361, "di_pol_1": 72.07682292070592, "di_pol_2": 51.74504269046052, "di_pol_3": 53.5394805987885, "di_pol_4": -0.691627446958179, "di_pol_5": -10.21119749961879, "di_pol_6": 1.383539430919912, "homo_energy": -0.277, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4882819680686064039487194 | 4882819680686064039487194881368433553164308271925368817504380731799148735092922557003245266403219672576931980704097640300384242951925080658272284861994037 | 2025-04-16T15:14:03 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,257.254428 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9529496730969436628410690 | 9529496730969436628410690081195129355056395747560374186446680980608436831442332675383768300434963615919041966518824695736376778687613983771146688847958891 | 4147133609547728980103515585913328746015838498486010863993432595087965570485085482322777999539740347343490505858387544927081964466396482110406528268499052 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0267975182,
0.0112811338,
0.0724124054
],
[
-1.8582252482,
-0.0625045862,
0.0473945954
],
[
-0.4419827882,
-0.0791810362,
0.0151020154
],
[
0.3531274218,
-1.1655687562,
-0.0358591146
],
[
1.7987519318,
-0.7414231562,
0.0226746954
],
... | [
false,
false,
false
] | C5H6N2 | C5H6N2 | A6B5C2 | [
"C",
"H",
"N"
] | [
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] | [
7,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1847/MD_7884711530230375216691847.json | null | {"aniso_di_pol": 44.277271857314545, "di_moment_1": 1.5403, "di_moment_2": -0.3607, "di_moment_3": -0.3366, "di_pol_1": 98.8140294162521, "di_pol_2": 68.73127753350538, "di_pol_3": 51.2805224830397, "di_pol_4": -8.479416385256037, "di_pol_5": -1.820100501095062, "di_pol_6": 0.350928245576652, "homo_energy": -0.277, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4882012947303812019711604 | 4882012947303812019711604118784083526602413759184488163803637215230089293479849920236108836409467958172309055323041584877290036221070275172812854130278373 | 2025-04-16T17:09:42 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,872.014736 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1277662096611132300538580 | 12776620966111323005385803016863842991346651105736598953038864351330086907912714888046121722746740967876982294285721364797049629546107490947188461970566044 | 5459924771675846247864472381835004249188872962510892321884185831011571152465316795438757407866254542974033047959980950791355293306835837502352180581812756 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9091929725,
-2.6200961985,
0.0394180295
],
[
-0.7149103025,
-1.9294891185,
-0.4175596005
],
[
-0.4428211625,
-0.6319701985,
-0.0957432905
],
[
0.7641001675,
-0.0101608085,
-0.2217305505
],
[
1.0038466475,
1.3980875415,
0.0670321195
]... | [
false,
false,
false
] | C5H9NO | C5H9NO | A9B5CD | [
"C",
"H",
"N",
"O"
] | [
0.3125,
0.5625,
0.0625,
0.0625
] | [
6,
7,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2685/MD_1101861677890680874532685.json | null | {"aniso_di_pol": 64.22928278540293, "di_moment_1": -1.879, "di_moment_2": -1.7426, "di_moment_3": 0.1595, "di_pol_1": 90.2556213228281, "di_pol_2": 105.6346497567967, "di_pol_3": 56.34961812396874, "di_pol_4": 26.52706746810606, "di_pol_5": -3.480358505141941, "di_pol_6": 4.845382682189944, "homo_energy": -0.237, "iso_... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4882976314833961269251563 | 4882976314833961269251563992498572794762665988766463443791034674142257360456464053027511813339974803934689959749243490015009652149286956842813312260574278 | 2025-04-16T16:04:50 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,400.366023 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1309840645528571490826039 | 13098406455285714908260398481619345928469219071891300488621522237648991558760015689999409627853588384867684198605861591073501475831745011524507543092372416 | 1595461498260702212319515822193246409861929455603880373780888625948851723724297519192743711320076643289714577319907523507260046373711018804639297150996761 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.768313235,
-0.2097260337,
-0.1071026992
],
[
-1.605807995,
-0.0438790537,
-0.4166447392
],
[
-0.202930225,
0.1611512663,
-0.7911282392
],
[
0.473933675,
1.3024635963,
0.0380125908
],
[
1.603687285,
0.5808863063,
0.8035660308
],
[
... | [
false,
false,
false
] | C6H8O | C6H8O | A8B6C | [
"C",
"H",
"O"
] | [
0.4,
0.5333333333333333,
0.06666666666666667
] | [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1127/MD_9118502723952637629741127.json | null | {"aniso_di_pol": 27.658619602972433, "di_moment_1": 0.2167, "di_moment_2": 0.5706, "di_moment_3": 0.428, "di_pol_1": 91.09486606723144, "di_pol_2": 65.3213922532894, "di_pol_3": 63.17649833399688, "di_pol_4": 2.49677524699636, "di_pol_5": 2.155511679211109, "di_pol_6": -1.653783240200101, "homo_energy": -0.283, "iso_di... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4882925206647672239639574 | 48829252066476722396395742918417992893896819424676401538138259672868256298163922977615786266505776364703856764626834266250718369573643958647133147889672 | 2025-04-16T21:51:46 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,291.210508 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3575915270471040565057126 | 3575915270471040565057126750651397978611516081928150018355849035677547215903993872983151643073514888074507305919231031604711097236183510295273377205251855 | 8118358393046529282245737458906766941833200162061814206773888735397033860020960709456738595127437926189474882858158192053274205172999613149430604917130121 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.13064759,
0.4309821534,
-0.0057583342
],
[
-0.63310409,
0.4156982034,
-0.0166835142
],
[
0.22118865,
1.5080068134,
-0.0690073742
],
[
1.51473136,
1.0468276034,
-0.0492985442
],
[
1.51937802,
-0.3381926066,
0.0112239958
],
[
0.1... | [
false,
false,
false
] | C5H8N2 | C5H8N2 | A8B5C2 | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4018/MD_6156723187977724171634018.json | null | {"aniso_di_pol": 36.23707781281055, "di_moment_1": 0.413, "di_moment_2": 0.1673, "di_moment_3": -0.42, "di_pol_1": 90.95784902214929, "di_pol_2": 88.00569220612871, "di_pol_3": 53.56109335975619, "di_pol_4": 2.057689370944837, "di_pol_5": -0.040908947711127, "di_pol_6": -1.093473720224166, "homo_energy": -0.199, "iso_d... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4875399264833473973685085 | 4875399264833473973685085162843469742192153987125751525727735298812793502303791714538475004793104353493106612197441721210213804414954373008622384644520667 | 2025-04-16T21:17:22 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -9,847.581874 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8788057539706158406858021 | 8788057539706158406858021833376090991641762830308578089357499987538570568450851020389739675672770316149452050293094885505829247071145544863186372361246062 | 1292960037053114475918019069555166433210097398912073157905470433173846315285140444542088602746917069063277989067404741424737114454987181216970946592821957 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.66180882,
-1.0193310981,
-0.3773396413
],
[
-1.26571026,
-1.1736258881,
-0.0576357413
],
[
-0.53902528,
-0.0034205781,
-0.1100941213
],
[
-1.04334118,
1.0742517019,
-0.4067139413
],
[
0.85761807,
-0.2582025081,
0.2257899287
],
[
... | [
false,
false,
false
] | C4H7NO2 | C4H7NO2 | A7B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] | [
6,
8,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1676/MD_7210792441522887797951676.json | null | {"aniso_di_pol": 57.12294156987102, "di_moment_1": 1.3734, "di_moment_2": -0.2909, "di_moment_3": 0.1149, "di_pol_1": 103.97484877001, "di_pol_2": 66.37886621454821, "di_pol_3": 49.21567885070754, "di_pol_4": 14.65611769813047, "di_pol_5": 9.398011020413682, "di_pol_6": -0.345188212971806, "homo_energy": -0.246, "iso_d... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4875742581265938427812583 | 4875742581265938427812583566133164085610166968493396532322433129641767555259105713244802702957009699424782792200672685527185101641740051423440185984282190 | 2025-04-16T16:08:27 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -8,345.585725 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4239373467987470973610745 | 4239373467987470973610745464022337167828795770071934217892659435136770482114154422066887968433564750508357905054003713930023519324937502861206128939573717 | 1788002039330128405421289549149068045970728686506121657161457365531451001444980474292406463642990891446613652428875864686557212075905090729907183969346108 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9979032678,
0.4525929827,
2.1692772807
],
[
-1.6335895678,
0.1777787827,
1.1667141107
],
[
-1.1388092278,
-0.6818007073,
0.0309053407
],
[
0.3026240422,
-1.1685804073,
0.1596833507
],
[
1.3505101022,
-0.0534480573,
-0.0560003593
],
... | [
false,
false,
false
] | C6H8O | C6H8O | A8B6C | [
"C",
"H",
"O"
] | [
0.4,
0.5333333333333333,
0.06666666666666667
] | [
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0483/MD_9633097216580162973890483.json | null | {"aniso_di_pol": 21.38343703178456, "di_moment_1": -0.3956, "di_moment_2": -0.5278, "di_moment_3": -0.6983, "di_pol_1": 71.65423176649067, "di_pol_2": 65.95170643184119, "di_pol_3": 85.44945754247728, "di_pol_4": 0.392774586891516, "di_pol_5": -2.901114538893087, "di_pol_6": -6.583932286840532, "homo_energy": -0.283, "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4875254399679701903107271 | 4875254399679701903107271321117822677208316411873320165467854828129019133082568950314253296703641338855887336794715387770594970305825189857414907009097162 | 2025-04-16T15:23:14 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -7,856.544397 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4717753622402482632191723 | 4717753622402482632191723133071660798386970405981070984271066349511399903969944896843482362445900061258112120126571840415717284145754528381385758492819830 | 1913161593083182725681621121384607549352560771523184023233412146527006909786130062160864994375681814638415542573767110953171393136571355027799451882344111 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.2849683632,
-1.0046687317,
1.152273758
],
[
-0.8350993332,
-0.9408314717,
0.984351518
],
[
-0.3192485232,
-1.4368915517,
-0.300194842
],
[
-0.3458918732,
0.0237134883,
-0.000560412
],
[
0.9116835768,
0.7981960083,
0.370985468
],
[
... | [
false,
false,
false
] | C6H9N | C6H9N | A9B6C | [
"C",
"H",
"N"
] | [
0.375,
0.5625,
0.0625
] | [
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2953/MD_8883983929541528822562953.json | null | {"aniso_di_pol": 36.79897343071281, "di_moment_1": -0.4304, "di_moment_2": -0.0681, "di_moment_3": -0.1749, "di_pol_1": 83.6477580710869, "di_pol_2": 76.9861674520885, "di_pol_3": 81.2743722181059, "di_pol_4": 12.46279265591292, "di_pol_5": -14.66168897911825, "di_pol_6": -8.348777295538707, "homo_energy": -0.264, "iso... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4875115715191647516565982 | 4875115715191647516565982877024010098965631545619427977326640984955575501001919161440675835766181857221866224506457717901729384532173226253925819605932120 | 2025-04-16T21:09:01 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,362.756719 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8228794548350175887364508 | 8228794548350175887364508128828706186332528139972801735732998250481900775414814438655388448732903165588355835567368802667765338940338389963977668457444670 | 3390285351961877268829534647489493047474950061638650108383911710768951102401369157874993306375870580277827786617907103408085308559643343549931186072818527 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.2057784798,
-1.8283979523,
-0.9591579283
],
[
-0.6454745098,
-1.2482035523,
0.2618434817
],
[
0.2210115802,
-0.0830795323,
0.0552194317
],
[
1.4695372002,
-0.3427337423,
-0.7973859283
],
[
-0.5400258798,
1.2091386977,
-0.3650451083
]... | [
false,
false,
false
] | C5H12N2 | C5H12N2 | A12B5C2 | [
"C",
"H",
"N"
] | [
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] | [
6,
7,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4321/MD_5459853910168726143594321.json | null | {"aniso_di_pol": 11.735560172310207, "di_moment_1": 0.6793, "di_moment_2": -0.5054, "di_moment_3": -0.5454, "di_pol_1": 76.35367983458346, "di_pol_2": 82.45219673499727, "di_pol_3": 77.01004741954053, "di_pol_4": 2.998339774521896, "di_pol_5": 2.461939294296166, "di_pol_6": 4.432830363684292, "homo_energy": -0.236, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4874030542983056139344359 | 487403054298305613934435909051824002018475139928003066343623520760675313645080504925213567410840595838280959184652106692147460784917581458803702414752779 | 2025-04-16T16:29:35 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -9,300.017075 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3348299067051428061780580 | 3348299067051428061780580780103392522169965236948482146764082374232210597736544363450716783597378752006458817066249693903385736207035174870347401016344524 | 4654968685757316942244755509084710018982546183766458002246509570526326215351086328869170122227054694375952060381069067181313087382613498759937617422442383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9902029151,
-0.0131784653,
1.25260239
],
[
-0.5522104251,
-0.0551401153,
0.75176999
],
[
-0.1671628151,
1.2291156547,
0.02171414
],
[
1.1688057149,
1.1427146847,
-0.52177328
],
[
1.5475588749,
-0.1198551953,
-0.9025428
],
[
0.8... | [
false,
false,
false
] | C4H8N2O | C4H8N2O | A8B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] | [
6,
6,
6,
8,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2487/MD_7437764046612672822392487.json | null | {"aniso_di_pol": 23.706830727275122, "di_moment_1": -0.5947, "di_moment_2": 0.3599, "di_moment_3": 0.7928, "di_pol_1": 74.68118065584292, "di_pol_2": 68.57035085509938, "di_pol_3": 60.8202761608447, "di_pol_4": 2.331802261023243, "di_pol_5": -11.49675431216961, "di_pol_6": 1.212511527799894, "homo_energy": -0.233, "iso... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4878629847282085261230360 | 4878629847282085261230360198408183403170664331102401264146404049421890617841085649310959524694068841113619529625152449170277542745560258072913224377683082 | 2025-04-16T16:08:10 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -7,363.639081 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4654246476291549979972981 | 4654246476291549979972981479907371565814628589483300075847347968740806451275343311616898493469214386456219998072893800208200976091668127254419217935321108 | 10345775214095910477248920795656079917509918105926318871011683949397227643195277531460230528498396233944022067140506031528568932856000475990949724839339722 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7512096439,
-2.1813410041,
0.0957117686
],
[
-0.2139174839,
-2.1102313541,
0.0907890886
],
[
0.2892144461,
-0.7412087141,
0.0826206586
],
[
0.6665994161,
0.4145842859,
0.0713195286
],
[
1.1649475761,
1.7820503759,
0.0689360686
],
[... | [
false,
false,
false
] | C5H8O | C5H8O | A8B5C | [
"C",
"H",
"O"
] | [
0.35714285714285715,
0.5714285714285714,
0.07142857142857142
] | [
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2731/MD_3993900193462415183552731.json | null | {"aniso_di_pol": 42.296040391209054, "di_moment_1": 0.4903, "di_moment_2": -0.028, "di_moment_3": 0.187, "di_pol_1": 63.8025915545545, "di_pol_2": 92.16893996720178, "di_pol_3": 52.64566917114931, "di_pol_4": 13.37115168059181, "di_pol_5": 0.427366883922953, "di_pol_6": -1.464721445716671, "homo_energy": -0.267, "iso_d... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4883865279378346450063146 | 4883865279378346450063146257916560346265011078395700101312993959271302462130269554893748496887467174072802471246763310653463933989323301855751906862600332 | 2025-04-16T21:56:50 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -6,776.095483 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3716738139268199852404212 | 3716738139268199852404212627770882696084163301057666342934015429522363122670276137189491307125118183008800915526810938943774166979150289921001376382036632 | 9825472665674537176423231524803420913793016563160864584392934949381663186199867686997323718929942525339064462320024967901447296277862585317128767211485006 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.688356763,
-2.2660681067,
-0.3892022274
],
[
-0.318933313,
-1.8850662267,
0.0003377026
],
[
-0.283977923,
-0.4543109667,
0.4429910726
],
[
0.545011267,
0.4830281133,
-0.0605976974
],
[
0.575878557,
1.8679133333,
0.3716910726
],
[
... | [
false,
false,
false
] | C5H9N | C5H9N | A9B5C | [
"C",
"H",
"N"
] | [
0.3333333333333333,
0.6,
0.06666666666666667
] | [
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1794/MD_8035500839625332881241794.json | null | {"aniso_di_pol": 69.18137079900542, "di_moment_1": 0.2183, "di_moment_2": -0.2917, "di_moment_3": -0.3598, "di_pol_1": 76.3346504419292, "di_pol_2": 113.5758447728742, "di_pol_3": 61.10979172457524, "di_pol_4": 28.40742629620704, "di_pol_5": -6.792314549761732, "di_pol_6": -3.697523863555998, "homo_energy": -0.244, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4883391646187132138776436 | 4883391646187132138776436350937083894808655021295827924127440622302959878395132681460612238413174482070157721658977703554371988739990758430195005128164213 | 2025-04-16T21:43:16 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -8,209.015415 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1014950031284740293626560 | 10149500312847402936265600252391020767032678752092367454551879619691292082744136892750828274039249995104600499572209165537016302155214191889901122504766111 | 811732338092973254342019620236037842892077298956060972648062124154778790139576279464810108802474402461290621344910620757747908602636205394640099232382892 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8751104744,
-1.1572684408,
0.414209106
],
[
-0.4266494556,
-1.4461031208,
-0.271933644
],
[
-1.4184781656,
-0.5158605808,
-0.264892574
],
[
-1.2515194756,
0.7761779792,
0.359891326
],
[
-0.1587849456,
1.5103548292,
0.427436966
],
[
... | [
false,
false,
false
] | C5H6N2 | C5H6N2 | A6B5C2 | [
"C",
"H",
"N"
] | [
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] | [
6,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6594/MD_4717416623272770306206594.json | null | {"aniso_di_pol": 31.505203299333356, "di_moment_1": -0.213, "di_moment_2": -1.53, "di_moment_3": -0.087, "di_pol_1": 84.74593293370003, "di_pol_2": 81.4542293739789, "di_pol_3": 53.86483423117618, "di_pol_4": -2.689522713209382, "di_pol_5": -4.26079670912148, "di_pol_6": 4.226421851299785, "homo_energy": -0.261, "iso_d... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4881639557393446070538596 | 4881639557393446070538596576987046778087262188622094698878834823159228214024978525132284349465169881411768880056488592378692059143358723104332763570854679 | 2025-04-16T17:52:39 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -9,409.277416 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2874247295540082970034236 | 2874247295540082970034236844289818466002058651402489974749797102915933446846462773386799354814099793338673089933293407174170742386019262386977812066535626 | 8196187744950066937100869814785787332667142650056825996061544933357295403859638776134973695833335330203358114596133221395862686281008004358625097081666573 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8006642217,
-2.0782082661,
0.5575147567
],
[
0.3879217317,
-0.7616436461,
0.9266770067
],
[
-0.3720363683,
-0.1284332861,
-0.0893156133
],
[
-1.0197580983,
1.1244947439,
0.4368889267
],
[
-0.7766853483,
1.6521281539,
1.6414396967
],
... | [
false,
false,
false
] | C5H8O2 | C5H8O2 | A8B5C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] | [
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5206/MD_7658757139755537348545206.json | null | {"aniso_di_pol": 23.39834009118702, "di_moment_1": 0.0581, "di_moment_2": -0.3929, "di_moment_3": 0.7192, "di_pol_1": 62.44183765116048, "di_pol_2": 71.15587290171852, "di_pol_3": 82.47294473654398, "di_pol_4": -5.813460394637882, "di_pol_5": -0.621320613264969, "di_pol_6": 6.887363977242234, "homo_energy": -0.273, "is... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4881871576393031856675802 | 4881871576393031856675802286977964376266239032601449334437480873168297867653714285592204464217968212869173739798087812854763848411733694651035572986407241 | 2025-04-16T20:34:49 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,431.043794 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3461193628438238740556989 | 3461193628438238740556989583174747039965678406581503627877503510605314716265942231510772054687473930150634727966193376583601741691556885122601390340500858 | 9471967782133430094530348109765414898867805238439930832228531856207735737069633191556316736654576504649565035800985795852343865462442753865274295572759280 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5657839564,
-1.3715781398,
-0.1956535475
],
[
-1.1851942064,
-1.2654254698,
0.1216682325
],
[
-0.7152113864,
0.0702789102,
-0.0151150475
],
[
0.7857043636,
0.0944659702,
0.3236748125
],
[
1.6111362836,
-0.7651143498,
-0.6521856375
],... | [
false,
false,
false
] | C6H10O | C6H10O | A10B6C | [
"C",
"H",
"O"
] | [
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] | [
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 3 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0135/MD_9655185271810117051100135.json | null | {"aniso_di_pol": 33.13424567860496, "di_moment_1": -0.398, "di_moment_2": 0.0491, "di_moment_3": -0.162, "di_pol_1": 83.05792643354647, "di_pol_2": 92.01541739282482, "di_pol_3": 65.05051990920863, "di_pol_4": 12.73507002875549, "di_pol_5": 0.471454302195479, "di_pol_6": 3.866992291214288, "homo_energy": -0.287, "iso_d... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4881119259058356408425864 | 4881119259058356408425864860453290166041896080690418041956962270656579173753113788828200673907324432607072003065035856364867263949197058978019257812449394 | 2025-04-16T21:56:50 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | CCSD | -9,184.521476 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4691500497374638370162825 | 469150049737463837016282513782477143819430597501113994823567223476740496824292310799764721186478085263686410365543017534098632724172185493126805019200554 | 8313520299572628186296503289805170876081042964793849310623887146420850908133615649750500600124589208260184170750661131319438684390113565636630434441137546 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0252741604,
-1.5232679366,
0.0065566268
],
[
-0.6793936104,
-1.4713742166,
-0.0002937632
],
[
-0.0012452404,
-0.2947821366,
-0.0006881832
],
[
-0.4634903904,
1.0817349534,
0.0052417068
],
[
0.5485309796,
1.9100501834,
0.0022589568
],... | [
false,
false,
false
] | C4H4N2O | C4H4N2O | A4B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.36363636363636365,
0.18181818181818182,
0.09090909090909091
] | [
8,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1842/MD_5503125787327032841141842.json | null | {"aniso_di_pol": 53.91208165500508, "di_moment_1": -1.4261, "di_moment_2": -2.8546, "di_moment_3": -0.0002, "di_pol_1": 79.97715915811287, "di_pol_2": 88.27213073438504, "di_pol_3": 40.37824819061055, "di_pol_4": 17.71137735499464, "di_pol_5": -0.161270184140133, "di_pol_6": 0.035197234284128, "homo_energy": -0.281, "i... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.