WS22 -- ColabFit
Collection
Datasets from WS22 (https://doi.org/10.5281/zenodo.7032333) in ColabFit format • 10 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001618673826723572765215 | 10016186738267235727652159611175860545227149586714845917645345081175728053266863768356282853951557789461854237022226210221674426522835688619112730837430832 | 2025-04-16T17:41:23 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.197571 | [
[
-0.36676542560426795,
1.977932194907481,
0.11058008556055163
],
[
4.032078280335668,
-1.0992359536397516,
0.43006851880809205
],
[
-2.3515235923489772,
0.6970404102773814,
-0.11145940303189955
],
[
-3.315805037232785,
-2.082606712339556,
-0.2209458953372... | [] | null | null | null | null | null | null | 8.215534 | 3.08536 | null | CO_3449878891751602201741282 | 3449878891751602201741282220407752683413782975918261026897074469393288979420372049633993358847765361954444722288442885504087392918155273878823520106151743 | 10287796012403352772641948788627452374312807326965142156772477228554004926602839530120287379223754761406761538028299538749175600479116520947013617415534524 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.134401,
-1.315382,
-0.077536
],
[
-1.691002,
0.043316,
-0.012472
],
[
-2.846318,
0.211208,
0.073783
],
[
-0.662376,
1.045172,
0.025304
],
[
0.686043,
0.828475,
0.044135
],
[
1.33892,
1.955382,
-0.075512
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/4585/MD_4006444829066613063374585.json | null | {"conformation-identifier": "S1", "dipole-moment": [-0.5068920951630531, -4.824707902295199, 0.07577284447042676], "electronic-spatial-extent": 1146.2422, "isotropic-polarizability": [102.91314, 9.05227968, 85.8247913, 102.91314, 9.05227968, 85.8247913], "mulliken-charges": [[-0.653248], [0.619486], [-0.321562], [-0.691328], [0.558777], [-0.436407], [-0.198766], [-0.74836], [0.140397], [0.383222], [0.388753], [0.237847], [0.221009], [0.264127], [0.236053]], "quadrupole-moment": [[-58.9926, -3.0412, 0.3812], [-3.0412, -47.1698, -0.4668], [0.3812, -0.4668, -53.2027]], "rotational-constants": [3.0600687, 1.4113587, 0.9734106], "hash": "4006444829066613063374585524502442737917043170532475391220220828466141733384788670719439448397782216287024455257099013858914296751662113286471316303885883", "id": "MD_4006444829066613063374585"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001682255262682538136160 | 10016822552626825381361601767841874780048068948772669141298593934590992626106750357109357589503622471681224454881667583764402069249695909472615302972489142 | 2025-04-16T18:57:59 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.823608 | [
[
2.9950648364293952,
-3.5409784955684396,
-0.35157056258900404
],
[
-0.6664877276932454,
2.6430381600409256,
0.5352439900884637
],
[
-1.3676154215501641,
0.1833006174604377,
-0.1914394462778408
],
[
-2.768081423920846,
3.2602785043325837,
1.64492746941761... | [] | null | null | null | null | null | null | 7.287217 | 3.883867 | null | CO_6127966557340020059192873 | 6127966557340020059192873017146763758979003864972237824536646223014019780480738916362920868772898680747130887743331785916159168469122626992922464960631834 | 5891738376400183797221458984761315750390497962526281723565541332936336397093858595994818190105684275112242096075604720489578667017250410229693777578304556 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.174693,
-1.287772,
0.005103
],
[
-1.61755,
-0.03456,
-0.014188
],
[
-2.788807,
0.220045,
-0.007932
],
[
-0.683232,
1.020831,
0.010713
],
[
0.641771,
0.869824,
0.057694
],
[
1.43637,
1.94033,
-0.035931
],
[
1.047... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/2539/MD_1913934807897429916222539.json | null | {"conformation-identifier": "S1", "dipole-moment": [-0.06939315176778588, -4.844749231121165, 0.0466339165798236], "electronic-spatial-extent": 1121.0882, "isotropic-polarizability": [106.190238, 10.8129854, 85.0107603, 106.190238, 10.8129854, 85.0107603], "mulliken-charges": [[-0.642507], [0.64751], [-0.37862], [-0.650702], [0.552081], [-0.431911], [-0.195174], [-0.667818], [0.070237], [0.38454], [0.378351], [0.156791], [0.241504], [0.268514], [0.267205]], "quadrupole-moment": [[-62.4732, -3.2325, -0.1579], [-3.2325, -45.6735, 2.0449], [-0.1579, 2.0449, -53.1232]], "rotational-constants": [3.0924373, 1.4552196, 0.9975344], "hash": "1913934807897429916222539542399748515940180013245097473958852544789465583331228526771733153685166351158804312967677690571517240119981533777492883599811377", "id": "MD_1913934807897429916222539"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001686016450056168349154 | 10016860164500561683491546113125782506261787793806943510182815610072656856879329277873517516349139068981350629481613955969794354275619792783381341419113248 | 2025-04-16T18:05:35 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.335776 | [
[
-1.7332080639047813,
-2.8110251809164306,
-1.174697127836154
],
[
4.384413746280597,
-0.6956508829843542,
2.091270971912645
],
[
-3.304831617989032,
0.432383180640711,
-0.714245207912679
],
[
-0.08749404243794379,
-1.5786170076176302,
-0.0098746837811628... | [] | null | null | null | null | null | null | 7.694294 | 3.626828 | null | CO_9433168224373397753579193 | 9433168224373397753579193675838753650123131457495805821832160023122562881172275665359353107606291395517319635198107784699884130643518242369685912247506396 | 402610615707697158928613963277339595216442738601923578843147212381009576834477691310143800948825642056554134209556981334113238562295884848864617662311019 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.117018,
-1.258506,
0.076656
],
[
-1.709097,
-0.024288,
-0.071391
],
[
-2.846181,
0.23805,
-0.035727
],
[
-0.697104,
0.927138,
0.039414
],
[
0.659291,
0.894593,
0.077815
],
[
1.390764,
1.951766,
-0.048245
],
[
1.... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/4783/MD_2994006620158835035654783.json | null | {"conformation-identifier": "S1", "dipole-moment": [-0.12524026561268842, -4.9672876750629085, -0.5796100373636988], "electronic-spatial-extent": 1120.167, "isotropic-polarizability": [98.1345147, 9.08208978, 77.9229938, 98.1345147, 9.08208978, 77.9229938], "mulliken-charges": [[-0.62458], [0.608064], [-0.332579], [-0.68738], [0.53723], [-0.408496], [-0.205488], [-0.721139], [0.071909], [0.366619], [0.383079], [0.263876], [0.262602], [0.229329], [0.256955]], "quadrupole-moment": [[-60.5002, -3.0861, 0.6449], [-3.0861, -47.9936, 1.3304], [0.6449, 1.3304, -51.9121]], "rotational-constants": [3.2106838, 1.4181991, 0.9916334], "hash": "2994006620158835035654783715779159025622061416645414657054832387678598991059286475603654719178708246390168751466772321637300268811800014845570937622358874", "id": "MD_2994006620158835035654783"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001669269821382946175874 | 10016692698213829461758748196484541223409809145178978302372793730491284844229590737417724324425550098869460127785536618991971514867498489467077543599857758 | 2025-04-16T16:23:37 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.844318 | [
[
0.23301805004363893,
-2.8317883346745236,
-0.4723200832608804
],
[
-3.6452129943103193,
-1.0099010523622298,
-1.4377801735108142
],
[
2.942252206347049,
1.072714658840337,
0.7602160281588973
],
[
-1.2345957711857056,
0.41966295353136224,
-0.7696597435349... | [] | null | null | null | null | null | null | 5.712631 | 2.646484 | null | CO_3380329980258198471521675 | 3380329980258198471521675880598433139902980267550000861782399790095652396077409614173591442728231819661548485282044084159756112817023191241087945644794480 | 1774419854539200458077163327146898864835368473693963018077810458896616358476963299855641078531390000173203091174346957524467751062991582552901777580736599 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.550715,
0.89887,
0.168525
],
[
-2.032292,
-0.415128,
0.09119
],
[
-3.245873,
-0.698499,
-0.045534
],
[
-1.073532,
-1.421254,
0.034477
],
[
0.257353,
-1.200152,
-0.075122
],
[
1.007392,
-2.178355,
-0.022108
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/2845/MD_5296387436242709398382845.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [0.6888276770963069, 4.19496052665023, -0.3259773936913809], "electronic-spatial-extent": 1191.2842, "isotropic-polarizability": [99.1325372, -4.56894591, 78.6064549, 99.1325372, -4.56894591, 78.6064549], "mulliken-charges": [[-0.622351], [0.60026], [-0.397027], [-0.643686], [0.506702], [-0.373244], [-0.176543], [-0.6728], [0.069525], [0.386948], [0.386592], [0.222852], [0.214658], [0.281483], [0.21663]], "quadrupole-moment": [[-63.0494, -0.0801, 0.6445], [-0.0801, -49.3889, 0.984], [0.6445, 0.984, -52.0663]], "rotational-constants": [3.1193759, 1.4369417, 0.992347], "hash": "5296387436242709398382845052928007377159906143243507680220334019830114582467755763209854734714419475289666012797254951116094938786110174156313984941181272", "id": "MD_5296387436242709398382845"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001642624321003035667887 | 10016426243210030356678876254899742406147532209224272212467107500004535267899642506141343987718405219472810943582708959533012906561010166581534934001420021 | 2025-04-17T17:56:16 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.949393 | [
[
11.40243561549784,
-14.158907580537324,
0.6117661045228105
],
[
-1.625676844554387,
-1.0337493763149699,
-0.5118586704931513
],
[
2.3783900835334895,
0.6129450584213831,
0.4218202123944025
],
[
0.9749229860597193,
2.291688403839171,
0.10390616879716957
... | [] | null | null | null | null | null | null | 18.281661 | 6.342847 | null | CO_1155374250136176457985506 | 11553742501361764579855063556418364625211860124400343654716218237768807127250215705503025898474208751278211223692704635501078707058222957441163967936368531 | 950812602573501084413158597124850109952791146868951377504807755705978071403443815106206716210996919284429427089401691099169863000422267813578751241009130 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.106622,
1.239434,
0.174289
],
[
-1.6367,
-0.030495,
0.022944
],
[
-2.845733,
-0.270195,
-0.093146
],
[
-0.648481,
-1.009374,
-0.016226
],
[
0.733551,
-0.886121,
-0.093776
],
[
1.487015,
-1.763586,
-0.13146
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9268/MD_5332452546495860130439268.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.1422215413161172, 3.636927966855603, 0.35645448745647257], "electronic-spatial-extent": 1131.4792, "isotropic-polarizability": [97.7787876, -3.42991589, 71.6277897, 97.7787876, -3.42991589, 71.6277897], "mulliken-charges": [[-0.632059], [0.606219], [-0.380802], [-0.702326], [0.543245], [-0.318192], [-0.249281], [-0.713611], [0.044273], [0.399751], [0.382131], [0.295036], [0.205102], [0.246637], [0.273877]], "quadrupole-moment": [[-62.2226, 1.8493, 0.0665], [1.8493, -45.498, 0.7319], [0.0665, 0.7319, -52.0493]], "rotational-constants": [3.2418057, 1.3918174, 0.9804224], "hash": "5332452546495860130439268238730760046725776653309954169493534196294727156265214821826401842338285417038317810696363259702449425048251530943648466966951987", "id": "MD_5332452546495860130439268"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001862464462058388990606 | 10018624644620583889906066097462292309797110792945373821865507445197018402797465019586659994866343972824236752448877940307103227590339331331768717316124007 | 2025-04-17T17:35:57 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.319991 | [
[
-1.1013549030574026,
0.605505775503408,
0.1593303717694189
],
[
4.92694876944669,
0.06943347864134958,
0.8064989289743325
],
[
-4.046300237704271,
-0.21183488078227267,
-0.22072699156679712
],
[
-1.9161608110322559,
1.3799133191628943,
-0.917018593597525... | [] | null | null | null | null | null | null | 10.551303 | 3.480866 | null | CO_6754814672526720167188940 | 6754814672526720167188940412456377952610637923213958658334128977100832510404144038603550010398410221986666705508114692777205385863015677457550970653840427 | 8068891752239041945749870924641531482138365398833889792002966552151498589710546121649702377112400977241002665095368438297689983208785386033591740327386246 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.569179,
0.95198,
0.062909
],
[
-2.141049,
-0.359203,
-0.030203
],
[
-3.265461,
-0.631093,
-0.038136
],
[
-1.129257,
-1.391818,
0.021245
],
[
0.185319,
-1.177462,
0.011533
],
[
0.922424,
-2.245193,
0.075233
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/4862/MD_1006569315990584724894862.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [-0.25424363164984876, 4.837111735251506, -0.1610330129883334], "electronic-spatial-extent": 1203.7947, "isotropic-polarizability": [97.7933855, -7.63088529, 78.4306642, 97.7933855, -7.63088529, 78.4306642], "mulliken-charges": [[-0.686368], [0.622473], [-0.314433], [-0.678552], [0.526407], [-0.432701], [-0.188337], [-0.705055], [0.076065], [0.375078], [0.385334], [0.246725], [0.215639], [0.259941], [0.297785]], "quadrupole-moment": [[-58.8986, 0.9674, -1.0011], [0.9674, -50.2506, 1.9126], [-1.0011, 1.9126, -52.2725]], "rotational-constants": [3.0605091, 1.434809, 0.9834812], "hash": "10065693159905847248948622027456948782539626820885526432681785270750245237140647719644502615733748623533761572180998046441723805125374992027271090324119399", "id": "MD_1006569315990584724894862"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001871422956224612248427 | 10018714229562246122484270878687906178949223583161184590637173185098138478393845504082382175879148465591952342951932204431853120234000084704951508133035403 | 2025-04-16T21:12:08 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.366363 | [
[
-6.789427557385601,
1.6517571436441945,
-0.046408062144397855
],
[
10.688272631482043,
3.5428512875161866,
-0.10532017299758625
],
[
-12.78745699783815,
-1.6680156722673436,
-0.8054706931756731
],
[
6.382725126317015,
8.033094542440784,
1.647759025941576... | [] | null | null | null | null | null | null | 12.920918 | 6.777724 | null | CO_6524308417680274311550727 | 6524308417680274311550727838218960158302277458455765080239504027666724816167624249351431316272910596834155201007132389357174600908506458525478511414795161 | 9618892459049238694682277847518989527321508885524111468549290641388105795840721629899383606149951085619834539728905687710413180502523061819817189342838396 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.058648,
1.220079,
0.075984
],
[
-1.660792,
-0.069334,
0.064422
],
[
-2.731863,
-0.274342,
-0.067431
],
[
-0.727473,
-1.028219,
0.019395
],
[
0.640345,
-0.824561,
-0.085145
],
[
1.563803,
-1.80169,
-0.199434
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/7567/MD_4539432869277062348127567.json | null | {"conformation-identifier": "S0", "dipole-moment": [-1.2386298401240374, 4.409505680807259, 0.22502098162316042], "electronic-spatial-extent": 1118.106, "isotropic-polarizability": [96.5374096, -6.7856078, 76.0670532, 96.5374096, -6.7856078, 76.0670532], "mulliken-charges": [[-0.686531], [0.633074], [-0.294509], [-0.663104], [0.483759], [-0.431958], [-0.244238], [-0.732259], [0.173155], [0.367375], [0.393283], [0.234142], [0.225327], [0.315547], [0.226936]], "quadrupole-moment": [[-58.5966, 3.522, 0.8397], [3.522, -46.997, -0.4803], [0.8397, -0.4803, -51.9965]], "rotational-constants": [3.2144257, 1.4277088, 0.9950148], "hash": "4539432869277062348127567305043306923318710749931911151608865224493409467814873176395914104725122761433317944365885004453469040947291466476179735376270615", "id": "MD_4539432869277062348127567"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001815794281695863233053 | 1001815794281695863233053626507932352507446761969473169216188970431506164636873995357295301875324856892733565320332978813841983714074147532692739399466244 | 2025-04-16T21:22:14 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.154191 | [
[
0.8716389729400842,
-5.176396789309353,
-0.1165818643901332
],
[
4.355604426283075,
0.866257858547881,
-1.470579435101133
],
[
-4.121641084246699,
0.44852636955109776,
0.33303434460469244
],
[
-2.32429051319644,
-1.3475701713720412,
0.4411174256569877
... | [] | null | null | null | null | null | null | 8.059513 | 3.435206 | null | CO_3295645185319409039664349 | 3295645185319409039664349713726581083465700241118837785412675845163564181489198061010581799750674110415248879233624600159746700194218258343273441520760134 | 7215676785285225900751725673050031816643414173347475173601382374885778860807250805133091038322085334622756790765222805556826623368067720520172778459113457 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.145625,
-1.256472,
-0.045428
],
[
-1.703174,
-0.037376,
0.085433
],
[
-2.82009,
0.272031,
0.001856
],
[
-0.683959,
0.960337,
0.027645
],
[
0.638813,
0.837715,
0.006287
],
[
1.352669,
1.989725,
-0.042727
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/7363/MD_4946304198382997771037363.json | null | {"conformation-identifier": "S1", "dipole-moment": [-0.19492911903006888, -5.582639351345856, -0.4999087766565844], "electronic-spatial-extent": 1128.4717, "isotropic-polarizability": [98.7860851, 7.43324265, 81.6878573, 98.7860851, 7.43324265, 81.6878573], "mulliken-charges": [[-0.658233], [0.625698], [-0.335966], [-0.6771], [0.545169], [-0.458042], [-0.191511], [-0.651507], [0.093464], [0.374421], [0.387255], [0.209571], [0.202177], [0.278715], [0.255891]], "quadrupole-moment": [[-60.0371, -3.6576, 0.4836], [-3.6576, -48.5341, 0.6649], [0.4836, 0.6649, -52.0563]], "rotational-constants": [3.1127534, 1.4277153, 0.9870348], "hash": "4946304198382997771037363657993909913808596040783508371726552880213604327828475087705328999385076162973698492198339932328801810917654827257622665545316501", "id": "MD_4946304198382997771037363"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001834525221118909546555 | 10018345252211189095465559100658410139812155014710788950170520100165217872314964184996450053227109415034017599228334898133048963083041359200444878821671177 | 2025-04-16T21:44:51 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.456601 | [
[
-3.476768419817268,
-1.0170296945290698,
-0.028765456968102822
],
[
4.489831261264922,
2.4553815786624833,
1.0679951922787674
],
[
-3.0180403735142294,
-0.2392055654057649,
-0.2794463210632555
],
[
-0.5896613488449823,
-4.144994470733841,
-1.114053275785... | [] | null | null | null | null | null | null | 6.768796 | 3.375594 | null | CO_6077639219140831759930109 | 6077639219140831759930109214935938266839760916656366708632253273242243073819248078669687584903095282788584282281010610989747786012523015120894258692057170 | 8915883891644492243986012554616266781451223939787370025033866831245651502236449524965647724272677006160635021460142529978567209229340656441727262624240105 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.087903,
1.255786,
0.025915
],
[
-1.684773,
-0.065247,
-0.051313
],
[
-2.822297,
-0.317623,
0.016067
],
[
-0.655572,
-0.942737,
-0.010659
],
[
0.707688,
-0.808527,
-0.082481
],
[
1.488106,
-1.787688,
-0.191938
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/1594/MD_1198426358926089951861594.json | null | {"conformation-identifier": "S0", "dipole-moment": [-0.3777099966957273, 4.054644358589838, 0.4293229875708512], "electronic-spatial-extent": 1136.1161, "isotropic-polarizability": [104.565309, -7.3900956, 77.5212078, 104.565309, -7.3900956, 77.5212078], "mulliken-charges": [[-0.662933], [0.612417], [-0.325361], [-0.675731], [0.537677], [-0.394345], [-0.210371], [-0.705292], [0.088723], [0.373188], [0.370616], [0.224566], [0.248463], [0.271988], [0.246396]], "quadrupole-moment": [[-60.0588, 2.4636, 0.1051], [2.4636, -46.8241, 0.9755], [0.1051, 0.9755, -52.671]], "rotational-constants": [3.275812, 1.3802722, 0.9769951], "hash": "11984263589260899518615941600469651164550917224676208849393082139997384789448924119276203371632743389010852623016376223174420173616024449725655033708163904", "id": "MD_1198426358926089951861594"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001869231081322570335719 | 10018692310813225703357199870809812706239686124842341979787661336711432567849155039184497112844352297619774006916294850308678017799774408241308597250094687 | 2025-04-16T18:14:37 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.303871 | [
[
2.267871344507635,
3.2796858636784214,
0.5963229243105209
],
[
2.9349936205983327,
-2.027383929632527,
-0.011504146473096952
],
[
-1.719400928409942,
0.30908070824368794,
-0.03616910438855496
],
[
-2.7579197535427475,
-1.082673366290984,
0.37358563816916... | [] | null | null | null | null | null | null | 8.455927 | 3.635797 | null | CO_8422314260945731999273671 | 8422314260945731999273671932704056050090494586713138747265488680358003466758213363509916060137433526804139451740369678329488724862121813589518078710481658 | 11783263354930791228581604786327651987007548353643390958564710898021845716099902584327585419194089983732639841820521562346751828063705426433883029986015071 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.575308,
0.82832,
0.022201
],
[
-2.139335,
-0.391846,
0.007068
],
[
-3.272119,
-0.727368,
0.099721
],
[
-1.091342,
-1.344413,
-0.134142
],
[
0.233545,
-1.164564,
-0.06166
],
[
0.941603,
-2.254006,
-0.24565
],
[
0... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/0844/MD_6264010723922747399060844.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [0.3885596421218514, 5.254781384236077, 0.49260355590575194], "electronic-spatial-extent": 1211.8113, "isotropic-polarizability": [100.713557, -4.74085739, 80.6925353, 100.713557, -4.74085739, 80.6925353], "mulliken-charges": [[-0.648136], [0.624384], [-0.347668], [-0.682583], [0.537829], [-0.439577], [-0.155588], [-0.647198], [0.022981], [0.374326], [0.385713], [0.2371], [0.205254], [0.259296], [0.273867]], "quadrupole-moment": [[-61.2196, 1.1656, 1.1009], [1.1656, -50.9403, -0.2682], [1.1009, -0.2682, -52.3004]], "rotational-constants": [3.1013941, 1.4068571, 0.9763123], "hash": "6264010723922747399060844013564446058822016396099982820249136374290412264735545896024527974363523772958424065534089166102734710636430390558774755696296255", "id": "MD_6264010723922747399060844"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001822024783232458866662 | 1001822024783232458866662418158093661094607965908587469856016548941690805325523100653990138940400515052764057708680699384941562664925832802791949333942655 | 2025-04-16T21:51:46 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.141842 | [
[
-0.12362401462792005,
3.776992961306401,
0.39078853318771634
],
[
-2.9085264218211315,
0.724250606606834,
1.388312446520646
],
[
0.42597480746926125,
-0.20577165257384541,
-0.5728207223402161
],
[
4.090368852576214,
5.582452484948867,
0.48713709687383644... | [] | null | null | null | null | null | null | 7.073743 | 3.66299 | null | CO_8925681333044470039254319 | 892568133304447003925431997460199186752104508131758936175192495822546296474386676577734448275957905886119265761912631866546028888691323085894387504984825 | 8097307774802530925913685368977845698823153676070489688535783098892251204059556564360790723529157961064112949284121827555895009558910495479469788136462978 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.115777,
1.22808,
0.116138
],
[
-1.584076,
-0.035909,
-0.055353
],
[
-2.785187,
-0.25908,
0.003659
],
[
-0.661921,
-1.01403,
-0.094618
],
[
0.745347,
-0.858762,
-0.095693
],
[
1.464146,
-1.818592,
-0.094367
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9970/MD_3694613924391675686849970.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.3246624558371247, 4.36090089723712, 0.168491254098569], "electronic-spatial-extent": 1115.9268, "isotropic-polarizability": [93.1151301, -5.82679979, 75.1328326, 93.1151301, -5.82679979, 75.1328326], "mulliken-charges": [[-0.657674], [0.636807], [-0.403772], [-0.687915], [0.548338], [-0.32858], [-0.289253], [-0.747972], [0.136768], [0.373697], [0.388828], [0.264846], [0.241108], [0.294425], [0.230349]], "quadrupole-moment": [[-62.3216, 2.3198, -0.0391], [2.3198, -45.494, 2.1603], [-0.0391, 2.1603, -51.0188]], "rotational-constants": [3.1878802, 1.4380881, 0.9985539], "hash": "3694613924391675686849970252998072098620858057321368399175047905045880079375266849435967808547441986304874916298881981134010976780129656723913284967386024", "id": "MD_3694613924391675686849970"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001846380757271020085534 | 10018463807572710200855346674800175452852876011544650817767049233301007231776595714067957051753719105334384181504095385459316625315669948554602439178932673 | 2025-04-16T17:42:15 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.547746 | [
[
1.009590308766946,
-5.004558872130088,
-0.660691174362386
],
[
-2.533752213825486,
4.803538053583165,
2.4854736737266854
],
[
1.6243292262519533,
-0.8821908854404079,
-0.7302635440265491
],
[
1.1556444265370929,
-2.9577412550496565,
0.274980262484072
]... | [] | null | null | null | null | null | null | 8.800965 | 3.486581 | null | CO_1257522682254331701829981 | 12575226822543317018299819819127475547192673082100288565299304434731898727413784615185072083156130785598035090954092745225469997763356842219096988155873140 | 13232765864824096546843668200974735424711786029361824393644653098487496768635112116224305715793271072223255035059944562106796065372701550255286850848608775 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.115958,
-1.194047,
0.080836
],
[
-1.68678,
-0.000845,
-0.084992
],
[
-2.897781,
0.220667,
-0.058768
],
[
-0.733089,
1.060569,
0.049476
],
[
0.684216,
0.785421,
0.043232
],
[
1.2399,
1.917384,
0.01334
],
[
1.2258... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/6514/MD_3229684923015401588216514.json | null | {"conformation-identifier": "S1", "dipole-moment": [1.4640570546221692, -5.458717205093664, 0.5577947309559514], "electronic-spatial-extent": 1150.3806, "isotropic-polarizability": [104.51618, 7.7306764, 82.7555204, 104.51618, 7.7306764, 82.7555204], "mulliken-charges": [[-0.61908], [0.610373], [-0.380924], [-0.695871], [0.513765], [-0.409361], [-0.151404], [-0.673466], [0.102332], [0.375642], [0.393137], [0.237313], [0.212244], [0.246717], [0.238583]], "quadrupole-moment": [[-61.7799, -1.3821, -0.9178], [-1.3821, -46.5669, 1.59], [-0.9178, 1.59, -52.0707]], "rotational-constants": [3.1867247, 1.3774314, 0.9708091], "hash": "3229684923015401588216514682588078845848105461058677870200754249064721152003867309793816312709099001741187582470773946664994203875474639423568039935970368", "id": "MD_3229684923015401588216514"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001838082823866267624970 | 10018380828238662676249707286466227211150770758253547600251258086628500565119910383360135161954637590095609433303266626175755599609125673848881983294907194 | 2025-04-17T17:35:57 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.6607 | [
[
-0.5513927840049541,
-0.3090854904966023,
0.3848215671024683
],
[
0.6835217011975594,
3.41776359496403,
0.20771324725707085
],
[
0.5885730520634848,
-1.3239494929424387,
0.08246300952790063
],
[
0.029511899799335946,
-4.19552699461753,
-0.192958145821629... | [] | null | null | null | null | null | null | 6.293801 | 3.101206 | null | CO_4295791606099693733571858 | 429579160609969373357185871532240999399886652414476758699242487818557600841621787350161496188745271498699941886853027824551337234690203734211284483633719 | 9489727483260245005839038382914185202491134749946188782221231798241177155028140486175508825603639252285824251591427927084306346586080007484062911527314502 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.110131,
-1.282951,
0.040482
],
[
-1.690244,
-0.041609,
-0.024085
],
[
-2.864531,
0.268519,
-0.040529
],
[
-0.70601,
1.020428,
-0.030518
],
[
0.680005,
0.838833,
-0.009227
],
[
1.341084,
1.9168,
0.040769
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9154/MD_1110855669453548065389154.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.6248466614137204, -5.044825686907455, 0.5089105152123631], "electronic-spatial-extent": 1126.9017, "isotropic-polarizability": [96.9794692, 7.42705158, 77.100421, 96.9794692, 7.42705158, 77.100421], "mulliken-charges": [[-0.645889], [0.619577], [-0.366862], [-0.699564], [0.541631], [-0.40242], [-0.25718], [-0.680138], [0.111072], [0.378846], [0.388199], [0.231903], [0.258346], [0.257973], [0.264506]], "quadrupole-moment": [[-61.5989, -2.0836, -1.4052], [-2.0836, -46.93, -0.4838], [-1.4052, -0.4838, -51.9554]], "rotational-constants": [3.1750545, 1.4128474, 0.9853085], "hash": "1110855669453548065389154383122436802696377705488571914847476069067807270608990874475387264804048836895360185312100971202186684875871673151831056046196640", "id": "MD_1110855669453548065389154"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001837268789091469873495 | 10018372687890914698734957732937193329968339550733456404339075968334630914951051645819327083501083062962523589213569836494099524192688464047179309750167658 | 2025-04-16T17:06:25 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.01425 | [
[
1.499580508013897,
4.380188651541806,
0.525604870829888
],
[
-0.7427783399488783,
-3.1340705818907595,
-0.8691855229288005
],
[
1.0090235346634842,
-0.6342684042574217,
0.23014689852242776
],
[
-4.5273016526669245,
0.8009391742958449,
-0.1231887781906400... | [] | null | null | null | null | null | null | 9.973614 | 3.619487 | null | CO_1246201968677210260013958 | 12462019686772102600139589039214912810848361356442912308627810554627572544759533924730363958183524720149979091775003273690607567299251721067087219734322311 | 2481447671047199540451477603169013906294279849623996070953948942889484145629978661681616121777406858746992609164145890131094740840155146229381900317571813 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.130423,
1.17667,
0.052327
],
[
-1.63073,
-0.022856,
0.036911
],
[
-2.830052,
-0.241266,
0.018121
],
[
-0.571411,
-0.987112,
-0.070183
],
[
0.758979,
-0.853074,
-0.140596
],
[
1.454395,
-1.778959,
-0.142572
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/5382/MD_5178921427250583739825382.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.9319289073024426, 4.3556669038965, -0.13912925247185012], "electronic-spatial-extent": 1113.8511, "isotropic-polarizability": [95.8464508, -2.70668978, 72.6726871, 95.8464508, -2.70668978, 72.6726871], "mulliken-charges": [[-0.60986], [0.613864], [-0.380051], [-0.721918], [0.564535], [-0.32795], [-0.263903], [-0.736544], [0.088571], [0.381408], [0.375845], [0.312303], [0.22923], [0.236553], [0.237917]], "quadrupole-moment": [[-61.223, 3.0181, 0.08], [3.0181, -46.46, 0.4346], [0.08, 0.4346, -51.2039]], "rotational-constants": [3.3430302, 1.4139292, 1.0008619], "hash": "5178921427250583739825382471080669314087929874186276707261168560869921395110112548750172185794334633684760286954319788139366831010902500596764901306210051", "id": "MD_5178921427250583739825382"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001887440490595011754729 | 10018874404905950117547294216305895036419925439351978233807580850338368860115369693977493765339801209486681209556801663213290860687517725139905240263298837 | 2025-04-16T16:41:55 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,342.410336 | [
[
9.825731097669355,
4.1576010550588824,
-0.6979248699561641
],
[
-4.6196545154879205,
0.5952068596088755,
-0.7325749148464097
],
[
3.5200853982284683,
0.6599379952394133,
0.2369748758205559
],
[
1.893953365471955,
-1.4284371425563338,
0.7214743288127946
... | [] | null | null | null | null | null | null | 19.373702 | 6.787652 | null | CO_1760955542966312802301941 | 1760955542966312802301941028872747863215966281295504082346606023533027173048196780521938781284690748066445465659012019169621800500654839906453178787647428 | 2174057795695231928444876245629189020123605846101170575622526335543949960737471056636641575088344787563005005644068046432043110937924355037876673302360624 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.144853,
-1.216742,
-0.012655
],
[
-1.669234,
0.039937,
0.036172
],
[
-2.929284,
0.114335,
0.056863
],
[
-0.776999,
1.118807,
-0.086044
],
[
0.64884,
0.843666,
0.00094
],
[
1.45012,
1.970781,
0.000252
],
[
1.1578... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9000/MD_3424522604507789643039000.json | null | {"conformation-identifier": "S1", "dipole-moment": [1.4122581196146708, -4.509668632285286, 0.07789669623567089], "electronic-spatial-extent": 1160.6908, "isotropic-polarizability": [102.967571, 6.15047027, 79.3327826, 102.967571, 6.15047027, 79.3327826], "mulliken-charges": [[-0.668027], [0.645525], [-0.409678], [-0.67016], [0.487332], [-0.439795], [-0.138748], [-0.741286], [0.021818], [0.396259], [0.404105], [0.208505], [0.257477], [0.306159], [0.340516]], "quadrupole-moment": [[-63.5637, -6.3318, 0.3222], [-6.3318, -45.3691, -0.1777], [0.3222, -0.1777, -52.9668]], "rotational-constants": [3.0464235, 1.3742427, 0.9532425], "hash": "3424522604507789643039000410066001404500957235628624158437461846985188381872795079598565692377240803602433440877118415921433364863096581140938204562209886", "id": "MD_3424522604507789643039000"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001893768648199699190404 | 10018937686481996991904043662927895152121862661893399606069182592620929440165159014396752271738514317427307431672817653852505340132899441195832870736212214 | 2025-04-16T18:30:27 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.880808 | [
[
-1.5822839671614484,
-2.497047857065044,
0.24571138340810386
],
[
-3.2364231355556576,
-2.288573151731031,
-0.7888939133343857
],
[
3.8790560601147948,
1.5998519589078648,
0.347464252841958
],
[
-0.319781076272654,
0.22146402415842462,
0.8790271937382319... | [] | null | null | null | null | null | null | 5.971001 | 2.651783 | null | CO_1206350208669707775217595 | 1206350208669707775217595379343825331156422585905989504913681773709274397279306762235195861116580938944708453408496578857085124230274426207125018933988350 | 641204889724144744317782085471342587387134607984867547929253911913965215683349563911031964859005518589868411688775810606174064822191732949790742448208163 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.057324,
1.25813,
0.027979
],
[
-1.610726,
-0.019645,
0.047594
],
[
-2.843658,
-0.302158,
0.017559
],
[
-0.648376,
-1.037964,
-0.029077
],
[
0.711638,
-0.795774,
-0.049077
],
[
1.492444,
-1.846423,
-0.242545
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/0330/MD_1229006969122548513860330.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.37278901202246906, 4.8252114226164755, 0.33647399283227003], "electronic-spatial-extent": 1141.0436, "isotropic-polarizability": [101.893102, -5.02913325, 80.7887042, 101.893102, -5.02913325, 80.7887042], "mulliken-charges": [[-0.638151], [0.618464], [-0.395711], [-0.658182], [0.521903], [-0.425602], [-0.220925], [-0.693547], [0.150996], [0.389791], [0.395598], [0.256928], [0.22163], [0.240615], [0.236194]], "quadrupole-moment": [[-63.2068, 3.1357, 1.0046], [3.1357, -45.4912, -2.1171], [1.0046, -2.1171, -52.73]], "rotational-constants": [3.0910533, 1.411558, 0.976754], "hash": "12290069691225485138603304520015695389872167072942120694145439270154578026605687678695072385621361023219707853229067195693181102216933123916280177501688369", "id": "MD_1229006969122548513860330"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001816837240889784785470 | 10018168372408897847854707798971023251549915443663222334341179751596582235904228109866306220369837567450915355373787563601341171819729667125938192945152701 | 2025-04-16T21:43:16 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.001531 | [
[
-2.2698318625142204,
6.74584482969417,
-0.6009596013323905
],
[
-0.869500071757586,
-4.278366002353063,
0.5532585311285164
],
[
2.258904877403603,
0.850827019633435,
-0.26818951476777164
],
[
-2.1599663895208803,
-1.4824940325716744,
0.18260199715834802
... | [] | null | null | null | null | null | null | 9.652325 | 4.576995 | null | CO_8424679575678903025760856 | 842467957567890302576085688251193060751786098224750953501216263183999023132057139025877728015279047749837018507013638020309669895719831336522285006913722 | 6594482731761945942332888008992519493919536420770591300008382531905960776535527720896779669052322781035090056692611281024771791347961339505993409408581885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.55671,
0.835316,
0.015961
],
[
-2.106035,
-0.370021,
-0.006108
],
[
-3.317644,
-0.629812,
0.037484
],
[
-1.080604,
-1.346314,
0.010666
],
[
0.302238,
-1.087507,
-0.0003
],
[
0.932277,
-2.16719,
-0.117425
],
[
0.... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/3116/MD_6705957926933348692453116.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [1.0807932160740157, 4.72395246930839, 0.30181157003787207], "electronic-spatial-extent": 1207.7826, "isotropic-polarizability": [106.206443, -5.98998544, 83.8550421, 106.206443, -5.98998544, 83.8550421], "mulliken-charges": [[-0.617499], [0.634728], [-0.398908], [-0.690575], [0.537402], [-0.399349], [-0.177085], [-0.630858], [0.03357], [0.364653], [0.382447], [0.230369], [0.200832], [0.243075], [0.287198]], "quadrupole-moment": [[-63.5466, 0.1734, 0.5334], [0.1734, -49.3218, -0.1827], [0.5334, -0.1827, -52.5061]], "rotational-constants": [3.1994868, 1.3890353, 0.9768546], "hash": "6705957926933348692453116548721830017482306106343515434429690230786614217261880032328996644870780275246021425828684084581403680742987550906019959294551845", "id": "MD_6705957926933348692453116"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001834458373076188834014 | 10018344583730761888340140542736857486006815672515127197445432814820106811881420379327738355504255619997291675134199341326360004126274173182547224977327596 | 2025-04-16T17:48:04 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.053495 | [
[
-1.6070438502261526,
0.17231326283453643,
0.9723375355835847
],
[
0.2570556586520534,
2.392115406508041,
-1.5203748235490455
],
[
-0.5673359410461276,
-1.5370678687004333,
0.6527649758224111
],
[
2.3358016530716488,
-1.6370625145681865,
0.945491150430143... | [] | null | null | null | null | null | null | 7.319034 | 3.512448 | null | CO_2868849112463514859109087 | 2868849112463514859109087205781556033131522233360359293357936243987626220222877134510307586792484175619285728509264365847032490117003120068237474141599529 | 3594580939786488657563652974648027877940644122775022922114466566976878509010234424664901545672397551795827197974732351723641866260333707796144330558073666 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.110649,
-1.310909,
0.021573
],
[
-1.681259,
-0.029372,
0.038825
],
[
-2.847366,
0.258705,
-0.097824
],
[
-0.796433,
1.064424,
-0.004917
],
[
0.596227,
0.870403,
0.083922
],
[
1.397682,
1.939053,
0.043892
],
[
1.... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9789/MD_8135971850260681796529789.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.20946291792695015, -4.7863387896195, 0.5080347736573215], "electronic-spatial-extent": 1157.1363, "isotropic-polarizability": [103.96422, 7.18841624, 82.2146097, 103.96422, 7.18841624, 82.2146097], "mulliken-charges": [[-0.657322], [0.622915], [-0.368525], [-0.659734], [0.50733], [-0.431484], [-0.165511], [-0.712747], [0.071727], [0.381964], [0.396814], [0.222168], [0.228037], [0.290191], [0.274177]], "quadrupole-moment": [[-59.5756, -4.3596, -1.8248], [-4.3596, -47.1359, -0.7688], [-1.8248, -0.7688, -52.9414]], "rotational-constants": [3.037565, 1.389186, 0.9605618], "hash": "8135971850260681796529789358836697284376792949870007316927050896551913033125215514717982620544700898479813712961362462111897827523587565756658743395537170", "id": "MD_8135971850260681796529789"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001880779276702479002970 | 10018807792767024790029703593322692245122554005235441187258020907759879106277150841985733688103100111737051120708982996084084846583075156485301821829103113 | 2025-04-16T16:59:46 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.408215 | [
[
4.677852270884268,
0.4006805976300088,
0.4035965892000513
],
[
-4.980825322247292,
2.6951775209038353,
-1.3390399691467767
],
[
2.058728100785025,
-1.0050460886347536,
0.5829921629124403
],
[
-0.9381528090441126,
0.8829792886843089,
-0.0715750023496394
... | [] | null | null | null | null | null | null | 13.142414 | 5.719554 | null | CO_7394041828217099114758391 | 7394041828217099114758391661391751684180488671972283987248510866754059568170359128220775397907073034789703688269694811113418235410375216830046353011155561 | 11052492000240731580102495352988603627355069174116174010047581147427358216882879506729032904092132539917617293830519937014226029139561503433728706235133020 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.139026,
-1.241854,
-0.075036
],
[
-1.612938,
-0.000275,
0.072217
],
[
-2.84,
0.25169,
0.055901
],
[
-0.727311,
1.014599,
0.008036
],
[
0.629848,
0.751652,
-0.06035
],
[
1.315864,
1.934571,
-0.017228
],
[
1.18881... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/8692/MD_8550497754983552292328692.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.6595976132984266, -5.4163133975548385, -0.006682149098950259], "electronic-spatial-extent": 1123.9364, "isotropic-polarizability": [101.049252, 6.5136159, 82.8094434, 101.049252, 6.5136159, 82.8094434], "mulliken-charges": [[-0.619145], [0.617559], [-0.422151], [-0.644818], [0.527822], [-0.4711], [-0.197555], [-0.644943], [0.060657], [0.392361], [0.404162], [0.196792], [0.208158], [0.311448], [0.280754]], "quadrupole-moment": [[-62.6987, -4.4357, 0.268], [-4.4357, -46.7165, -0.2993], [0.268, -0.2993, -52.0362]], "rotational-constants": [3.1909236, 1.4222725, 0.993595], "hash": "8550497754983552292328692111049729115393192336283322005886886016053365950353189719300580769990565989672920831166118713755361096321848369396765147943949428", "id": "MD_8550497754983552292328692"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001866590647501243026745 | 10018665906475012430267451050853622206255049834808348295646228707764268298654788912103037747942047645532570568635032755141207699068965176681125569837885232 | 2025-04-16T21:14:40 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.628304 | [
[
0.08950001755825274,
1.489869552117458,
-0.6066550074430078
],
[
-5.1951448662399775,
4.999473383243311,
1.204697948718389
],
[
3.085896737135331,
0.10175888581655282,
-0.4208615506623358
],
[
0.039161406316929645,
-7.210966850987841,
-0.719884563962257
... | [] | null | null | null | null | null | null | 9.691721 | 4.088055 | null | CO_1255700478162244670307201 | 12557004781622446703072019254167551056413357867731841281380081299846316040657129721805750072544978282389207060129511729350844828097104051256471114533180765 | 6910907067398712488048226526785090092241319623303562804616437943571966592087493125542543273567266409733883146352203776155615436099807930151240356359040322 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.10762,
1.221078,
0.125172
],
[
-1.60404,
-0.10005,
-0.019303
],
[
-2.841892,
-0.312447,
0.020986
],
[
-0.657191,
-0.956808,
-0.112811
],
[
0.735165,
-0.796706,
-0.032273
],
[
1.536008,
-1.747626,
-0.1572
],
[
1.... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/6689/MD_7459757233080236461866689.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.8477584678341763, 3.93204859822586, 0.008122528658211118], "electronic-spatial-extent": 1120.756, "isotropic-polarizability": [102.745542, -6.58273261, 76.8134999, 102.745542, -6.58273261, 76.8134999], "mulliken-charges": [[-0.66061], [0.63851], [-0.414692], [-0.653374], [0.548412], [-0.366042], [-0.257388], [-0.694452], [0.10065], [0.376841], [0.376075], [0.242939], [0.27176], [0.236032], [0.255339]], "quadrupole-moment": [[-63.2447, 2.6792, 1.4247], [2.6792, -45.0574, 0.4789], [1.4247, 0.4789, -52.4054]], "rotational-constants": [3.3357231, 1.4010434, 0.993106], "hash": "7459757233080236461866689130829756392970553315034478369127911281279294747729698134375771910487877845368299244514069652241790271095912192529372511207974353", "id": "MD_7459757233080236461866689"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001770729361522510412468 | 1001770729361522510412468768738404485475671933839909176532700393998655219103294087826165991281369025181970580313042514162130542416037373155344568742760075 | 2025-04-16T16:52:27 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.701397 | [
[
-5.794566639016923,
2.655418590082984,
1.6890541398114949
],
[
2.22311449659262,
0.31352923189551896,
-0.2832026007502159
],
[
-2.5045517775304753,
-0.4670845447611559,
0.15334818475016387
],
[
3.131704189451346,
10.849191174017696,
0.46163287928294733
... | [] | null | null | null | null | null | null | 12.134261 | 5.704813 | null | CO_7349437177330931368539234 | 7349437177330931368539234782753024508269381064552859931157563792706329649226513641326532566051649330596132237198265550007691899594539119088050439108553754 | 8458069761963476162076107654593805489252744529272287776303376662745759369969760035574504954905907997912081608320927288850846683297655374741731567796062084 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.069167,
1.234918,
0.02113
],
[
-1.618028,
-0.050981,
-0.000581
],
[
-2.783377,
-0.228197,
-0.003054
],
[
-0.666812,
-1.038547,
-0.055268
],
[
0.721324,
-0.914891,
-0.073187
],
[
1.42781,
-1.798732,
-0.162693
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/3836/MD_9975899265590479507703836.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.24220204305721474, 3.4523998169941286, 0.9377085326487559], "electronic-spatial-extent": 1129.287, "isotropic-polarizability": [104.373802, -7.07465783, 78.7398028, 104.373802, -7.07465783, 78.7398028], "mulliken-charges": [[-0.617973], [0.631293], [-0.350034], [-0.699255], [0.519201], [-0.303083], [-0.234162], [-0.662675], [0.080917], [0.354846], [0.385876], [0.189753], [0.179792], [0.290763], [0.234739]], "quadrupole-moment": [[-61.0462, 0.752, -0.1956], [0.752, -45.9635, 1.6084], [-0.1956, 1.6084, -52.212]], "rotational-constants": [3.1358618, 1.4288892, 0.9883785], "hash": "9975899265590479507703836902931612602236668220561013076396145842186916995557215681626988849663243510800493432558560223215463375325774408382630515373017626", "id": "MD_9975899265590479507703836"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001765944978487935232583 | 10017659449784879352325832725668919711528617239080800105522163987511113805280920670359205395690145529636005958850956598912609427951974770832656110375061378 | 2025-04-16T17:47:45 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.338715 | [
[
6.696302746384496,
5.438459106808208,
-0.3347977618003027
],
[
-6.495947740856227,
0.6526440311035451,
-0.27920653993057154
],
[
2.3978477336680397,
-1.0244084536655376,
0.382740001532868
],
[
0.02870421327755455,
-1.89598566869433,
0.37389643318652793
... | [] | null | null | null | null | null | null | 13.435886 | 4.399068 | null | CO_2390626558428304001072543 | 2390626558428304001072543572061446724725545558315971794703005742551926409354051013217837373189702671332560915139238381708219531104551278849139574428129582 | 2725599337217112618002055334102875685945344537191080973551044387048061444160000771561336462180021507221301386902667486318721111235078517903166808404816278 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.161854,
-1.32061,
-0.003428
],
[
-1.586548,
0.012205,
0.006017
],
[
-2.817024,
0.261366,
-0.053918
],
[
-0.725022,
1.040519,
0.066052
],
[
0.618468,
0.771747,
-0.055754
],
[
1.235186,
1.988426,
0.001487
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/3113/MD_1231612898773938021093113.json | null | {"conformation-identifier": "S1", "dipole-moment": [1.1463030780570875, -5.379696439010751, 0.7285739343720611], "electronic-spatial-extent": 1133.9578, "isotropic-polarizability": [96.2272924, 5.47471934, 83.8471027, 96.2272924, 5.47471934, 83.8471027], "mulliken-charges": [[-0.632911], [0.605943], [-0.417549], [-0.632412], [0.508245], [-0.4779], [-0.17237], [-0.710434], [0.096451], [0.401202], [0.410213], [0.246585], [0.240236], [0.297578], [0.237124]], "quadrupole-moment": [[-60.1608, -4.4808, -1.9957], [-4.4808, -48.4948, 0.8904], [-1.9957, 0.8904, -51.8171]], "rotational-constants": [3.0616811, 1.433399, 0.9842229], "hash": "12316128987739380210931133476145384960659621699656153067978404685253578850666060461895732581329882004133230990821758928853580847226946451166272912233576767", "id": "MD_1231612898773938021093113"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001783070962367283420183 | 10017830709623672834201839693234033175067596649816876612372094696239070072217751988708530892759795601138943959290713249413168237822003337088587988735906329 | 2025-04-16T15:44:43 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.101968 | [
[
-2.195669404227546,
-1.4010972083333013,
0.34853563176099506
],
[
-0.742364495094527,
-0.9808116877478101,
-1.362598735398864
],
[
2.3780504407324217,
-0.5454935407916222,
0.2669904548381289
],
[
1.789244086717621,
-6.080162217418989,
0.5125287001219037
... | [] | null | null | null | null | null | null | 8.11559 | 3.30304 | null | CO_6742159905051176831186179 | 6742159905051176831186179344757514538151459373598124738219016082878474468115456395698204456076240989375761896372866617735559462708325259394253025351551045 | 1680862590314023042747803729132817939123738604813777739616612479683992878894149908561137956276976872263685739902840059496832873165011544246144439463916887 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.074232,
-1.240311,
-0.133037
],
[
-1.697082,
0.056445,
0.058311
],
[
-2.914842,
0.240227,
0.059103
],
[
-0.731329,
1.041155,
0.026008
],
[
0.656054,
0.796142,
0.02368
],
[
1.311836,
1.985405,
-0.084366
],
[
1.18... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/8665/MD_2059606274401486790598665.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.7915684746968965, -4.9861938083013495, -0.02236234222097959], "electronic-spatial-extent": 1156.2253, "isotropic-polarizability": [101.545096, 7.97559476, 83.9837729, 101.545096, 7.97559476, 83.9837729], "mulliken-charges": [[-0.684052], [0.624854], [-0.373958], [-0.658934], [0.528815], [-0.450148], [-0.205686], [-0.661364], [0.144636], [0.370787], [0.401754], [0.252637], [0.210149], [0.251935], [0.248575]], "quadrupole-moment": [[-61.5683, -3.5027, 0.9485], [-3.5027, -47.3274, 1.3145], [0.9485, 1.3145, -52.5577]], "rotational-constants": [3.0311895, 1.3890575, 0.9607998], "hash": "2059606274401486790598665582667357746228437382117323413358981808140830815250007433515804796315253953375892940809093996170143027778136418990459340573835763", "id": "MD_2059606274401486790598665"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001743278371320661496789 | 10017432783713206614967898837766512731934071569358958191071604926030568223091876833590616515889766415740309065595445650796766454529737796477274421047825902 | 2025-04-16T18:05:35 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.857898 | [
[
3.7705515751632195,
-1.0716377777593447,
-0.8079349932446444
],
[
-5.867259968639479,
0.2328392040690572,
1.886268387882746
],
[
3.2365573985917804,
0.4501312524914934,
-0.94308218051317
],
[
0.6012451995333185,
-3.2005338186736294,
-1.0254838435063738
... | [] | null | null | null | null | null | null | 10.061727 | 3.400451 | null | CO_7970887538164725147175420 | 7970887538164725147175420831275501871196300429266778631371485552801581483762479304360707053811611864384796832848559449063637039984355379191734351593673632 | 4591962589417456692082955322542381708685197230047010466928983364860286862092627901198894189973500101409652800702484048574379667722564825188291119719322825 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.155783,
-1.236834,
-0.009356
],
[
-1.587884,
0.044042,
-0.060716
],
[
-2.849734,
0.168618,
0.084234
],
[
-0.719925,
1.068566,
-0.025818
],
[
0.656639,
0.820626,
-0.100315
],
[
1.33516,
1.959837,
0.031552
],
[
1.... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/3354/MD_1205200970838057167993354.json | null | {"conformation-identifier": "S1", "dipole-moment": [1.1576355666827642, -4.898952520143355, -0.26406990570114125], "electronic-spatial-extent": 1139.3791, "isotropic-polarizability": [100.714465, 6.92574099, 86.9178071, 100.714465, 6.92574099, 86.9178071], "mulliken-charges": [[-0.627286], [0.632131], [-0.445985], [-0.636551], [0.518], [-0.429684], [-0.215096], [-0.675919], [0.100672], [0.397493], [0.403173], [0.260992], [0.216916], [0.258388], [0.242757]], "quadrupole-moment": [[-62.5329, -4.4294, 0.8104], [-4.4294, -46.9698, -0.2032], [0.8104, -0.2032, -52.4554]], "rotational-constants": [3.0786844, 1.4198182, 0.9796786], "hash": "12052009708380571679933542882141520894350169239490871923866007024061312648399994771449166336349625708264422858281245379839387157493319061249175160364456183", "id": "MD_1205200970838057167993354"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001799636670305722885950 | 10017996366703057228859505785347193695853338468290897782598238124461984320470763594257387230975875186022859024133314077496168696139985893107731232044929342 | 2025-04-16T18:09:37 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.552761 | [
[
-2.8075902377720694,
-0.9342197916876185,
0.5675251228576533
],
[
3.8381554563992735,
2.209391898988009,
0.1697795429651957
],
[
-0.40635306949546685,
-0.6820876423881471,
0.03692099795966896
],
[
-4.0071971954417265,
0.6945177975760998,
-0.3446207663967... | [] | null | null | null | null | null | null | 4.431893 | 2.619584 | null | CO_7492736137733423047998175 | 7492736137733423047998175947945236798683661911709650087791523687641447092472643003035790175081822740843587860566279218619672984253991128401651692559361674 | 9746642475351359774759824393451949992466787990172936396147908283657590203503334875763284769857927281510468229789470056421564443426190269085226096817181675 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.130917,
-1.275143,
0.02929
],
[
-1.716738,
-0.039065,
-0.003486
],
[
-2.87761,
0.251419,
-0.102064
],
[
-0.695701,
0.975172,
0.079474
],
[
0.72223,
0.909561,
0.081555
],
[
1.33572,
1.912947,
0.001438
],
[
1.1781... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/2743/MD_9351591510122693829512743.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.6989824238110972, -4.366358284828305, 0.2980312304603106], "electronic-spatial-extent": 1141.1495, "isotropic-polarizability": [99.7686189, 5.23162713, 78.5888054, 99.7686189, 5.23162713, 78.5888054], "mulliken-charges": [[-0.618685], [0.606584], [-0.363335], [-0.710753], [0.551806], [-0.336664], [-0.244658], [-0.692641], [0.073116], [0.377137], [0.364972], [0.276045], [0.222605], [0.263893], [0.23058]], "quadrupole-moment": [[-58.4644, -2.1393, -0.5386], [-2.1393, -48.0986, -0.8826], [-0.5386, -0.8826, -52.4654]], "rotational-constants": [3.2010754, 1.3806912, 0.9724711], "hash": "935159151012269382951274343181567080962149214736135720922823236914159559453035434231383139223390431633085504313619177410227996016437571060643230015605423", "id": "MD_9351591510122693829512743"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001746992001253514742231 | 10017469920012535147422319278068678970899142168021356358608719870642394236239438539375362585685227309867050206170731514517217107471178139076111559482810644 | 2025-04-16T20:41:36 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.626216 | [
[
-0.04640050309946873,
-1.588498787645053,
-0.14042196081097758
],
[
-0.14298524837306834,
3.5202847616107156,
-0.23901787483439527
],
[
-1.367011623553172,
-0.8270795857905653,
0.35365259095727347
],
[
2.7116236886762795,
1.471883653172817,
0.31779505291... | [] | null | null | null | null | null | null | 11.147463 | 4.170555 | null | CO_1500081210520570939901293 | 1500081210520570939901293265559557525895468921899027855079227869969494801867005811869550246293914044475423980398280160575461684335976748823426797185394336 | 6828022576213512424263230394248075132150710449293953740764404872520832974926407964526879419055268908248168885425177468380499803042726585470860218373998423 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.109799,
1.242545,
0.104694
],
[
-1.608261,
-0.082612,
0.001142
],
[
-2.783589,
-0.272602,
0.047572
],
[
-0.666582,
-0.993513,
-0.249978
],
[
0.721467,
-0.823259,
-0.080898
],
[
1.535625,
-1.834949,
-0.046863
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/5436/MD_1121150753189704465515436.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.2861037058688966, 4.296732531835397, 0.8227317769361767], "electronic-spatial-extent": 1120.1961, "isotropic-polarizability": [94.1416156, -6.51448044, 73.172138, 94.1416156, -6.51448044, 73.172138], "mulliken-charges": [[-0.65688], [0.598935], [-0.359561], [-0.64702], [0.522076], [-0.392292], [-0.293454], [-0.721851], [0.139677], [0.376118], [0.384626], [0.219331], [0.300631], [0.283282], [0.246383]], "quadrupole-moment": [[-62.131, 4.7509, -1.0544], [4.7509, -47.1715, 1.8865], [-1.0544, 1.8865, -50.7702]], "rotational-constants": [3.1806658, 1.4212394, 0.9929785], "hash": "1121150753189704465515436840143696417005765709635275355853681851639287246072302416262908715607048585407429212480067394145859472844063970231441476769827147", "id": "MD_1121150753189704465515436"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001712206515615652999127 | 10017122065156156529991273650418758197669337070035644224095687118646231612246611588761986777613513491386684359219043127326681268738712135667225339857237784 | 2025-04-16T22:04:30 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.331318 | [
[
6.23367109615149,
-2.2720354012441732,
0.5997621354870526
],
[
-0.017196158726807163,
2.8750362532398754,
-1.4367194903832414
],
[
-2.1158309773743595,
-0.2462026184843487,
0.5880990948042208
],
[
1.178274458704384,
-6.810620393996945,
0.0053258870843536... | [] | null | null | null | null | null | null | 10.251928 | 4.475623 | null | CO_9238816932593311279769239 | 9238816932593311279769239400915047386893760006890940603038612632749952747621032002190389265123343438099676385918122652327521780138133470938626494611140244 | 8365129793839746336059507622805317193159714884723073337773748461249740433653615957245355124133506595790323840929510429724940498996216308903566732901630398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.162188,
-1.252315,
-0.072875
],
[
-1.643995,
-0.039379,
0.046866
],
[
-2.78997,
0.28765,
0.059336
],
[
-0.693567,
0.981724,
-0.08672
],
[
0.638438,
0.81318,
-0.02205
],
[
1.343248,
1.945592,
0.038002
],
[
1.1260... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/1213/MD_1330617875775720974831213.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.5605345118572554, -5.807920722873193, 0.1594955290648908], "electronic-spatial-extent": 1111.6542, "isotropic-polarizability": [98.2419719, 8.5633343, 82.40909, 98.2419719, 8.5633343, 82.40909], "mulliken-charges": [[-0.635782], [0.616817], [-0.372549], [-0.654562], [0.535522], [-0.436705], [-0.170614], [-0.667399], [0.052099], [0.386391], [0.394668], [0.259708], [0.223551], [0.207681], [0.261173]], "quadrupole-moment": [[-61.6954, -3.4907, 0.3721], [-3.4907, -47.0036, -0.468], [0.3721, -0.468, -52.0169]], "rotational-constants": [3.1437162, 1.4598074, 1.0059206], "hash": "13306178757757209748312132037877243986812897167132059352936350263509223211462539788441950888487650291548751616321982333754201339249130442698488356730361741", "id": "MD_1330617875775720974831213"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001721919461834482457288 | 10017219194618344824572889684614045232565088630055371992283029171957635589585463065280090293531817375694226019600254390697899489827210104415712537336731839 | 2025-04-17T18:26:41 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.432812 | [
[
0.2738576157569101,
8.291620872419186,
1.8666751891602145
],
[
5.784455825070355,
-2.02387771549312,
0.466444288513451
],
[
-7.567507768439158,
-1.8515053686951581,
0.13306829564679157
],
[
0.9290803096227759,
-2.354148020757468,
-0.5935114223955532
],... | [] | null | null | null | null | null | null | 9.010211 | 4.482088 | null | CO_5108172580226533629236498 | 5108172580226533629236498447021608375971055474239310541772094688735606922449067869303268043039232898949746146640944732191329285523472052006053713772262464 | 12700946375983247225762211298477123752619411595792168008674621371058929253418931424978673777182096993998572778736126558169381127202886805308916820259456271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.154075,
1.170294,
0.037549
],
[
-1.657919,
-0.029682,
-0.050913
],
[
-2.77324,
-0.238339,
0.051878
],
[
-0.670493,
-1.019868,
-0.104227
],
[
0.782685,
-0.86298,
-0.017971
],
[
1.467583,
-1.817825,
-0.187056
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/3586/MD_2173188440240289249563586.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.9398653407213481, 3.889114937854256, 0.5772403197519254], "electronic-spatial-extent": 1141.0063, "isotropic-polarizability": [98.1864267, -5.8562306, 80.090211, 98.1864267, -5.8562306, 80.090211], "mulliken-charges": [[-0.628808], [0.656023], [-0.348847], [-0.734715], [0.537725], [-0.324714], [-0.219232], [-0.716212], [0.081779], [0.343221], [0.363216], [0.304195], [0.207129], [0.245716], [0.233522]], "quadrupole-moment": [[-59.4836, 2.0852, -0.1384], [2.0852, -45.6407, 1.9722], [-0.1384, 1.9722, -51.9549]], "rotational-constants": [3.1779923, 1.39447, 0.9759364], "hash": "2173188440240289249563586650669779933394405623794325907560711797561444600408260335985607196113665773578684652739082746995600849541954836717516578281913311", "id": "MD_2173188440240289249563586"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001729098704516667011710 | 10017290987045166670117104929542007656236898943888869487614568233309275120367806495896889234883738583479894381932047657406718136058654899852013222779217903 | 2025-04-16T20:04:32 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.945957 | [
[
-1.063660568521617,
3.942718953572831,
1.1996391478881983
],
[
0.8440254218594472,
-0.8103878776131103,
-1.4378687737449156
],
[
0.05639556595667984,
-0.3723987652711473,
0.5948163089542038
],
[
-0.5528825329208851,
-1.0202376606372592,
1.337521218180913... | [] | null | null | null | null | null | null | 7.248001 | 3.214748 | null | CO_2545414603553917178857174 | 2545414603553917178857174076179236981900703616515270819636126614082523278289416216095013633252940576441095559034425522278548471172664632857493959575055928 | 8964362118145750711153434927442233946576557358174553010918304567989795942468972911708770374874610663586340893995520786521173036051682754541932973970208815 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.574341,
0.833862,
-0.056471
],
[
-2.159739,
-0.391376,
-0.014062
],
[
-3.350214,
-0.568084,
-0.019071
],
[
-1.155814,
-1.366121,
-0.188246
],
[
0.217594,
-1.176013,
-0.045839
],
[
0.963751,
-2.267465,
-0.072953
],
[... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/0634/MD_3687536431447645427380634.json | null | {"conformation-identifier": "S0-S1", "dipole-moment": [0.6043395877284397, 4.77709839107338, 0.7886908115802049], "electronic-spatial-extent": 1233.886, "isotropic-polarizability": [104.873654, -7.81604825, 82.9122408, 104.873654, -7.81604825, 82.9122408], "mulliken-charges": [[-0.638617], [0.616423], [-0.35964], [-0.674409], [0.494178], [-0.423948], [-0.097491], [-0.754839], [0.107065], [0.370126], [0.382986], [0.290762], [0.247194], [0.221506], [0.218702]], "quadrupole-moment": [[-60.6792, 1.6497, -1.6034], [1.6497, -50.6646, 0.1772], [-1.6034, 0.1772, -52.9527]], "rotational-constants": [3.1654996, 1.3636314, 0.9601493], "hash": "3687536431447645427380634081752600096143101573316236564641335057856510859968355094803492298918024089120827801005819095928901709299325414170889192974055241", "id": "MD_3687536431447645427380634"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001711637523464319063150 | 10017116375234643190631507004846916552158771942665791253034334408231489431052457218785608682646022089646329792335054328612004719042471728458115055612961476 | 2025-04-16T19:00:56 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.223214 | [
[
0.6203491686405045,
0.7238407726742818,
0.1453147711851738
],
[
-0.3837768248179434,
-1.1897775253139196,
-0.1707034433750032
],
[
-0.31716220144819324,
-0.04678848265042311,
0.11948057814319482
],
[
-3.2253827647711035,
-2.330871253161104,
1.05613597638... | [] | null | null | null | null | null | null | 9.18935 | 3.287069 | null | CO_6024493960978209321949435 | 6024493960978209321949435659162516682203162955561856914134542433489730190582465369495522256865177517192887984721191172314140495934358290049328858381950129 | 2811538132089873339541612327088827252413375630037212077312596971298259914790079535129036086065835900076907323512160931116325482578536153480171842468876615 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.126592,
1.247793,
0.015474
],
[
-1.608123,
-0.02659,
-0.008636
],
[
-2.774626,
-0.300376,
0.117813
],
[
-0.620719,
-1.013561,
-0.198569
],
[
0.764687,
-0.828376,
-0.205859
],
[
1.426166,
-1.731653,
-0.078292
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/2505/MD_2501676847960821689992505.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.0085012988333375, 3.682114276999721, 0.5814938972625371], "electronic-spatial-extent": 1112.6964, "isotropic-polarizability": [97.5039626, -3.36693263, 75.6332476, 97.5039626, -3.36693263, 75.6332476], "mulliken-charges": [[-0.626357], [0.613281], [-0.374365], [-0.691305], [0.545679], [-0.299378], [-0.256542], [-0.696957], [0.103589], [0.378635], [0.355778], [0.27697], [0.206645], [0.223825], [0.240501]], "quadrupole-moment": [[-61.2611, 0.9373, -0.2473], [0.9373, -44.6634, 0.7615], [-0.2473, 0.7615, -52.2396]], "rotational-constants": [3.300257, 1.4276334, 1.0062945], "hash": "2501676847960821689992505345893805804774825679282674229334546229381112263731053161233524840695047074426802332252646190527235266488197816644636896347755056", "id": "MD_2501676847960821689992505"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001777549051058830042388 | 10017775490510588300423888950166537492852316677429903064014773687520541460999953696720013477834340786931126875995273347160219704175698084617833843546541002 | 2025-04-16T18:43:26 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.120817 | [
[
0.003106664621724264,
0.8655020568991165,
0.9067352585915203
],
[
4.163414423408053,
0.5939833227718433,
-1.921750236247642
],
[
-3.156354543497689,
-0.15136210997262753,
0.6137777360712977
],
[
-0.03499220737295613,
1.5273722880042238,
1.663984387326770... | [] | null | null | null | null | null | null | 16.283538 | 3.752631 | null | CO_1682262430555431147079018 | 1682262430555431147079018502070482216939021414904837282991329949872059082360123147262310548305666459335934743610393825669690959849718202817873197294960083 | 11704619846133128708576581071059814510782998807827374240152873670630975863020533004831387958837383829494589612619033797622453369213339262774567411127891688 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.131757,
-1.275551,
-0.051567
],
[
-1.711679,
0.01853,
0.079161
],
[
-2.851882,
0.268978,
-0.02412
],
[
-0.70468,
0.971072,
-0.026359
],
[
0.713421,
0.713637,
0.037022
],
[
1.289512,
1.947368,
-0.058581
],
[
1.19... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/2628/MD_1819009983373007317592628.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.35315725542027804, -5.47708166637013, 0.24857074498640164], "electronic-spatial-extent": 1125.75, "isotropic-polarizability": [98.3875675, 7.84898533, 84.2488785, 98.3875675, 7.84898533, 84.2488785], "mulliken-charges": [[-0.666708], [0.603371], [-0.341617], [-0.680379], [0.516741], [-0.470688], [-0.172034], [-0.72441], [0.14706], [0.385545], [0.383086], [0.246882], [0.246707], [0.281406], [0.245039]], "quadrupole-moment": [[-59.0056, -3.2711, -0.5917], [-3.2711, -48.4077, 1.2005], [-0.5917, 1.2005, -51.761]], "rotational-constants": [3.2377949, 1.4071289, 0.9892712], "hash": "1819009983373007317592628107902516733093862375107808892789167308928982224587617747162750586599081261785859999166436242740980409137369549277919332062309177", "id": "MD_1819009983373007317592628"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001712981025872855288543 | 10017129810258728552885434645938830247187038663845106964742666881688444278732162900358822725047984841276005577320448825783317026144810308858798132135952389 | 2025-04-16T18:33:38 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.799634 | [
[
0.4370090590269677,
-6.317426136719454,
-0.3165583006070523
],
[
8.537842414226892,
5.33458595098277,
1.118529464512984
],
[
-8.191937227257089,
0.8425178809057917,
-0.30973417996450026
],
[
-0.37982524409260987,
-0.15010941681943998,
-0.696351148792823
... | [] | null | null | null | null | null | null | 10.129347 | 4.293287 | null | CO_4587985627241022311081128 | 4587985627241022311081128604529006049984108667149068843367350035840846253605754885550439317559646708693881615633677838194789352006801652614194273185330452 | 5985156780321096936791290962019251454512659045105912992146777678125180461868662911870119479235168249212996159389386040482740631113329308981243365857165305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.125127,
-1.195391,
-0.00228
],
[
-1.740141,
-0.054908,
-0.041754
],
[
-2.842354,
0.183879,
0.00295
],
[
-0.735383,
1.029393,
0.076238
],
[
0.694075,
0.840281,
-0.025768
],
[
1.432416,
1.923911,
0.005791
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9348/MD_1246470300485121360809348.json | null | {"conformation-identifier": "S1", "dipole-moment": [-0.3117643087715731, -5.333722720687288, -0.13127075947436648], "electronic-spatial-extent": 1139.3989, "isotropic-polarizability": [101.430906, 7.54693274, 83.2085073, 101.430906, 7.54693274, 83.2085073], "mulliken-charges": [[-0.624215], [0.624593], [-0.314712], [-0.733239], [0.540472], [-0.420818], [-0.189332], [-0.683855], [0.087282], [0.368532], [0.373217], [0.228573], [0.209637], [0.26471], [0.269155]], "quadrupole-moment": [[-59.0711, -4.2805, 0.3693], [-4.2805, -47.2934, -0.0569], [0.3693, -0.0569, -52.4012]], "rotational-constants": [3.2265018, 1.3855436, 0.976636], "hash": "12464703004851213608093481937330057318049583528810655130843156526070916590277367420897843113905942436022496078098053047244923381873009336866103972235874819", "id": "MD_1246470300485121360809348"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001960429792061540678321 | 1001960429792061540678321388709219417311350736962696274202830235672888075265151967569347380328706339868442950176307746453631895915691995077505516564949998 | 2025-04-16T18:41:33 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,342.1148 | [
[
14.376962321166488,
-19.64893336056643,
-2.326260287176408
],
[
4.916892102944409,
-0.5427363405871656,
-0.15441159324767703
],
[
-4.985592199961411,
-0.28062902877325563,
0.009687250320165009
],
[
2.9098828332982785,
0.7490221624824152,
-0.1249297753618... | [] | null | null | null | null | null | null | 28.074231 | 6.835922 | null | CO_6319847474605111843643754 | 6319847474605111843643754753779862815221177981075486358465979704646940162568235902359906176631264940576699597192750482256422769508476128218879195054462991 | 11295905957411999073657912639039629248303123383099443494651152777885672873394835495487441156191754110983783911723379121636355655733798202723610860508839105 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.036347,
1.217658,
0.141398
],
[
-1.649732,
-0.030039,
0.001365
],
[
-2.787712,
-0.210424,
0.010099
],
[
-0.70382,
-1.033058,
-0.12256
],
[
0.6697,
-0.833767,
-0.090391
],
[
1.529439,
-1.86024,
-0.088328
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9062/MD_9603606700909496392659062.json | null | {"conformation-identifier": "S0", "dipole-moment": [-0.35974251836413085, 4.112291767277534, -0.24192280405663014], "electronic-spatial-extent": 1125.0784, "isotropic-polarizability": [97.8480312, -3.57003704, 74.8465358, 97.8480312, -3.57003704, 74.8465358], "mulliken-charges": [[-0.686233], [0.590105], [-0.314643], [-0.670913], [0.483562], [-0.425368], [-0.172818], [-0.704175], [0.158333], [0.409057], [0.391084], [0.227043], [0.197231], [0.249302], [0.268434]], "quadrupole-moment": [[-60.8854, 4.3702, 0.7497], [4.3702, -48.4226, 1.4631], [0.7497, 1.4631, -51.7107]], "rotational-constants": [3.1673818, 1.4263195, 0.9910828], "hash": "9603606700909496392659062255962758893439483707697303559544767958307182729607010201241031351714339702828100472863394276311968453262542432773982580203696037", "id": "MD_9603606700909496392659062"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001957040381620910438167 | 10019570403816209104381677944946632137567837849585481400356220232284399244814607396756265374891218136885351414911733105808371368461058312534457819670152432 | 2025-04-16T19:57:36 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.284549 | [
[
1.0692706139888166,
-0.5819509687510453,
0.4153833513937639
],
[
8.763848344524165,
5.387442186984164,
-0.5627631302405979
],
[
-10.558649666238631,
-2.203456248946039,
0.3105341017530551
],
[
-0.8520300904848768,
-4.294105373713596,
1.79857858160776
]... | [] | null | null | null | null | null | null | 10.790585 | 4.73624 | null | CO_1629970941399707472940736 | 162997094139970747294073627266131525325913882267785694803457457320149488350396340976783562574711749372470742839500895481924402506686726840823784178392980 | 7295486745340780896800497792824316440119946414820787034664787154843814880341897780786114811591092746386982150429001707330684876857780865957896971201180560 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.114371,
1.27411,
0.000004
],
[
-1.647973,
-0.097049,
0.023391
],
[
-2.757485,
-0.179385,
0.00781
],
[
-0.703707,
-1.044079,
-0.045607
],
[
0.723229,
-0.890106,
-0.055815
],
[
1.460277,
-1.86612,
-0.225074
],
[
1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/7273/MD_1006003581308792461977273.json | null | {"conformation-identifier": "S0", "dipole-moment": [-0.5010146150522329, 3.6281620364486695, 1.1099751671199451], "electronic-spatial-extent": 1148.1799, "isotropic-polarizability": [99.6381591, -3.79266205, 81.1844539, 99.6381591, -3.79266205, 81.1844539], "mulliken-charges": [[-0.684009], [0.648249], [-0.309429], [-0.67785], [0.514974], [-0.353968], [-0.264121], [-0.676153], [0.089448], [0.369321], [0.358177], [0.220365], [0.205597], [0.277477], [0.281922]], "quadrupole-moment": [[-58.98, 4.6851, -0.4755], [4.6851, -46.0358, -1.4269], [-0.4755, -1.4269, -52.2658]], "rotational-constants": [3.0372084, 1.4060543, 0.9691488], "hash": "10060035813087924619772737838396954781327120540757606840357862656388383582756192161730740385550865516701028123764308093206213816457043901691359451026512237", "id": "MD_1006003581308792461977273"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001964931327915091278560 | 10019649313279150912785600276742589863427624155568705552210910861123492887855811012837208687009043361907321713390561673682287965491059291245932528977203738 | 2025-04-16T18:44:03 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.888956 | [
[
6.32652794672317,
-4.463502130757346,
0.22886587180627457
],
[
-2.5260488785557342,
6.983611451193461,
-0.3767822399989283
],
[
0.6856109286562376,
-0.6849051092637392,
0.11060805916899685
],
[
0.09079035166986288,
-1.2051880525089984,
-1.688172148392281... | [] | null | null | null | null | null | null | 11.786862 | 4.520796 | null | CO_8692228736643929305816360 | 8692228736643929305816360896420062461354679376189137823069697956500909116226084563640867834181971498026392133597029533135827550438462570242535387663918905 | 2678218016941246752237874864832773384888704875593288977420299661174021369518793496599556444276440039064421053312880367852898562561142601361841256052518024 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.193536,
-1.246573,
0.055464
],
[
-1.675863,
-0.056804,
0.008032
],
[
-2.860914,
0.22606,
-0.068936
],
[
-0.70278,
1.054179,
0.073282
],
[
0.670366,
0.780707,
0.021636
],
[
1.378087,
1.962459,
0.041608
],
[
1.135... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/0756/MD_1303733759696431020820756.json | null | {"conformation-identifier": "S1", "dipole-moment": [1.0553014411712376, -5.683725364105432, -0.4543953333502783], "electronic-spatial-extent": 1144.9949, "isotropic-polarizability": [103.531687, 9.88673297, 83.2728105, 103.531687, 9.88673297, 83.2728105], "mulliken-charges": [[-0.633086], [0.620284], [-0.379727], [-0.659005], [0.494753], [-0.45762], [-0.118664], [-0.686071], [0.049038], [0.391198], [0.386459], [0.215703], [0.235769], [0.25662], [0.28435]], "quadrupole-moment": [[-61.6938, -2.9182, -0.6911], [-2.9182, -46.9359, -2.1321], [-0.6911, -2.1321, -52.3978]], "rotational-constants": [3.1290888, 1.3937705, 0.9727282], "hash": "1303733759696431020820756984702870583035494554059587713029731737379749658480065660707520320300687520871171198184702004825107602187553911642212678678338496", "id": "MD_1303733759696431020820756"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001908141396067715271196 | 10019081413960677152711963936898034922317267013859648755630503991939422468908729303313067625020230348009060536260620527652677976641865769618393687498469015 | 2025-04-16T20:53:47 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,341.980759 | [
[
14.67863423978229,
-15.153556382849318,
2.7531252107526307
],
[
-3.970011270955017,
-1.995488308154723,
-1.2215864491743733
],
[
2.836129129080596,
0.23339409967334462,
0.40140132942406803
],
[
-0.6704740183187635,
-0.09370114961039623,
0.740647254921681... | [] | null | null | null | null | null | null | 22.684376 | 8.035671 | null | CO_8775555777699815996431772 | 8775555777699815996431772748782996852498334961876090936131257060150126173516938637708869170668253882293246801911733178014056319557528521944884077225744112 | 13085339427008453699284681653413310431395257923240162207045348924032008542742210693922648073699349891142187419816329771615421953471502064423506576004044226 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.14855,
1.218697,
0.052709
],
[
-1.592316,
-0.04596,
0.032275
],
[
-2.821785,
-0.287551,
-0.011251
],
[
-0.616601,
-1.019728,
-0.108221
],
[
0.764981,
-0.850106,
-0.066634
],
[
1.49658,
-1.73804,
-0.138528
],
[
1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/8203/MD_3723633508003569746338203.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.4290880004066797, 3.8063957247795037, 0.219315874742648], "electronic-spatial-extent": 1113.4729, "isotropic-polarizability": [96.918292, -3.03843138, 71.5484373, 96.918292, -3.03843138, 71.5484373], "mulliken-charges": [[-0.614688], [0.609972], [-0.407858], [-0.699415], [0.548065], [-0.317272], [-0.24994], [-0.722162], [0.048865], [0.408085], [0.379964], [0.212379], [0.22581], [0.332526], [0.245668]], "quadrupole-moment": [[-63.1226, 2.5271, 0.0763], [2.5271, -44.9857, -0.9418], [0.0763, -0.9418, -51.7301]], "rotational-constants": [3.3018209, 1.4174521, 0.9980419], "hash": "3723633508003569746338203603367801602708103438261808299553754059757305239633918538986000595468990030365586103584782285109416902997784948143901581972456463", "id": "MD_3723633508003569746338203"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001978479311124570688441 | 10019784793111245706884419641991527073285449265676244458606001162132274649812293044740102252316439255429522227802985088053962390281915062177526341400937333 | 2025-04-16T16:10:07 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.112071 | [
[
-4.8708211639194365,
1.2516340641442647,
0.5379871006445486
],
[
0.25163613197031237,
1.1600906876176524,
-0.4398743484317032
],
[
-0.25182233130152587,
0.48832504963542006,
0.12403431135914142
],
[
4.979326625890425,
11.055109996568325,
1.87131171191586... | [] | null | null | null | null | null | null | 13.674526 | 4.329184 | null | CO_7744145053266865949154149 | 7744145053266865949154149670527831365493160836632528111292361797924314172733318908107286369340828562667741649258386358760035230934419818519507578658556335 | 12140950310497427410536118185876449516185681454053759172922800312316753436431656859122678878939047620925600023876866592864114701134668174875171500794184734 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.09517,
1.265042,
0.000011
],
[
-1.620249,
-0.033629,
0.023737
],
[
-2.786274,
-0.337767,
-0.00479
],
[
-0.641341,
-0.985119,
-0.000942
],
[
0.731262,
-0.854153,
-0.045554
],
[
1.477716,
-1.775393,
-0.200911
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9207/MD_8597112657490022525979207.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.09244843657067331, 4.255805632514043, 0.4264438044887274], "electronic-spatial-extent": 1120.9949, "isotropic-polarizability": [105.337613, -9.11070905, 73.6113211, 105.337613, -9.11070905, 73.6113211], "mulliken-charges": [[-0.655222], [0.610697], [-0.369212], [-0.686475], [0.540908], [-0.335327], [-0.231765], [-0.666996], [0.122744], [0.372035], [0.392889], [0.201488], [0.218142], [0.228049], [0.258045]], "quadrupole-moment": [[-61.1372, -0.1017, 0.5141], [-0.1017, -46.2842, 0.6677], [0.5141, 0.6677, -52.5193]], "rotational-constants": [3.24141, 1.4230245, 0.9966861], "hash": "859711265749002252597920724027955468771948183765315627477222037854292502980648075215536544548647727057175090031630107979957511110059522750128514187056246", "id": "MD_8597112657490022525979207"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001927397737309446394987 | 10019273977373094463949874820951824508021254399784820482123318775835212186176702471575983726850321285076269370261877192555647908867337374866786318542185447 | 2025-04-16T21:29:37 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.923097 | [
[
1.8575406747172145,
-4.586810002472175,
-0.43964464602559145
],
[
0.7861120305342424,
0.29482640639032026,
1.2539166900245653
],
[
1.2356536775212636,
0.42235145384449,
-0.31203022700620525
],
[
1.2379851029501197,
1.2843649857977755,
0.3567906230443499
... | [] | null | null | null | null | null | null | 4.968156 | 2.141296 | null | CO_6442327865954705968999771 | 6442327865954705968999771092650273530091300747456145322018602647755671421209264626199420057384294271697299583969500303732429238226197155667838088619215979 | 13386076267366354121713801296685341646133312892098203057583523367432622651505194942915104321319439621812422091818001486202690917254633003254916634072039968 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.097493,
1.266083,
0.200053
],
[
-1.659219,
-0.05505,
-0.060054
],
[
-2.855519,
-0.269991,
-0.090504
],
[
-0.656588,
-1.02499,
-0.101811
],
[
0.784438,
-0.84008,
-0.015285
],
[
1.472273,
-1.812728,
-0.065585
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/9507/MD_1280549006030687687439507.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.0063098950257987, 3.747752942073558, 0.05640275652593854], "electronic-spatial-extent": 1141.3158, "isotropic-polarizability": [98.118055, -5.2012822, 77.5420622, 98.118055, -5.2012822, 77.5420622], "mulliken-charges": [[-0.656496], [0.611615], [-0.363293], [-0.710856], [0.539894], [-0.334907], [-0.253373], [-0.663549], [0.095314], [0.379508], [0.380495], [0.255844], [0.212393], [0.269367], [0.238045]], "quadrupole-moment": [[-62.1566, 2.1061, -0.5791], [2.1061, -45.6439, -0.3561], [-0.5791, -0.3561, -52.3829]], "rotational-constants": [3.1329448, 1.3888633, 0.9715764], "hash": "12805490060306876874395075315117087429463244355065603268346147677788834964798130639264589610252145099372414386604712135701304564723039920877446994067551396", "id": "MD_1280549006030687687439507"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1001930672901450113818776 | 10019306729014501138187762290937346530591585806656635601539990017456982534257483909640771533150815422598254531044387279585020773708620348921646559958889197 | 2025-04-16T20:26:39 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.665302 | [
[
1.8345808727871302,
-2.2092473001149426,
0.7059859485971534
],
[
-2.8069695733346913,
6.483542988173002,
-0.9628952086035384
],
[
2.432423833615373,
-0.8295577698196104,
0.5746420922136163
],
[
-2.5974471946579145,
-0.20162286819338804,
-2.53899875664912... | [] | null | null | null | null | null | null | 13.07448 | 4.972717 | null | CO_1057384038594186439016390 | 10573840385941864390163900742370321887576493957389603819493893590295367407731088903513891852624874351799087366312552335253294725531526744991151426156084007 | 449305527481538896469524826909803617427151972865383337623646714745877023527045802921622996599421156600317602289036193145556888066044827585553240202958887 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.117451,
-1.209399,
-0.050131
],
[
-1.640942,
-0.027634,
0.047068
],
[
-2.870504,
0.190189,
-0.042463
],
[
-0.71614,
1.047859,
0.131187
],
[
0.62399,
0.773913,
-0.097854
],
[
1.329371,
1.95483,
-0.039871
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/5055/MD_1150496516671448713705055.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.7623037567038609, -5.3675847800116925, -0.26987371832346285], "electronic-spatial-extent": 1130.155, "isotropic-polarizability": [100.263625, 6.85056103, 82.331689, 100.263625, 6.85056103, 82.331689], "mulliken-charges": [[-0.598955], [0.567013], [-0.409456], [-0.60114], [0.47843], [-0.458635], [-0.195113], [-0.689634], [0.088086], [0.382505], [0.380565], [0.267298], [0.224283], [0.270434], [0.294319]], "quadrupole-moment": [[-61.8221, -4.4153, 0.0169], [-4.4153, -49.0169, -1.7415], [0.0169, -1.7415, -51.6038]], "rotational-constants": [3.1948625, 1.4055923, 0.9857267], "hash": "11504965166714487137050559392001749138003824294983207912230100734561693313609027707884035164890995105913307434056451615155268760262622761274819280849753236", "id": "MD_1150496516671448713705055"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1002031350747682634747664 | 10020313507476826347476640579765024300698431747920480787245735943607286442627951632639020103804136316549547093014046794449547406616109362318944560086502368 | 2025-04-16T21:12:08 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.57587 | [
[
11.281167811738612,
8.582404886700875,
-0.7388317471647565
],
[
4.6923392576240595,
0.8460064572736975,
1.1520771743954348
],
[
-4.110183731861259,
0.16802023953553333,
-0.36650918940779276
],
[
-0.11885410301141518,
-1.555211427725025,
-0.42121872839075... | [] | null | null | null | null | null | null | 14.193953 | 4.63757 | null | CO_1169150774358903454647346 | 11691507743589034546473464700300933497642870481033543448257982933759415925075108599984146912834500270694912859030682046985548340470289876197916530515074356 | 11056832250493533026938409627224374379143416413372308388663644048956976025517197506963614626738567020886560229775536484023641233041598946215880948551797340 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.119706,
-1.250677,
0.016869
],
[
-1.685964,
0.0183,
-0.059635
],
[
-2.830307,
0.233204,
-0.02476
],
[
-0.730076,
1.027394,
0.031014
],
[
0.674633,
0.808263,
-0.017743
],
[
1.28213,
1.947743,
0.044928
],
[
1.1771... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/8404/MD_8855194093091899031618404.json | null | {"conformation-identifier": "S1", "dipole-moment": [0.8057388684136949, -4.845430190885291, 0.2150188679053453], "electronic-spatial-extent": 1126.3495, "isotropic-polarizability": [95.1670675, 4.25400636, 78.5411313, 95.1670675, 4.25400636, 78.5411313], "mulliken-charges": [[-0.6758], [0.605791], [-0.346219], [-0.695095], [0.543718], [-0.413609], [-0.21144], [-0.723591], [0.127827], [0.390293], [0.387514], [0.257725], [0.237669], [0.255138], [0.260077]], "quadrupole-moment": [[-59.1537, -5.0774, -0.9476], [-5.0774, -48.3432, -0.9669], [-0.9476, -0.9669, -51.4954]], "rotational-constants": [3.1419727, 1.4263693, 0.9901211], "hash": "8855194093091899031618404048647915912840564614414028292843822876894953402783419349179664272796227306351414137256205596234665600864607437246383974855171169", "id": "MD_8855194093091899031618404"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1002049637631944552785006 | 10020496376319445527850068605967835541385297714159594426685228327809422081725784165991575632356501439561390765207949904447469684669920748613934886617294086 | 2025-04-16T21:22:14 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.226348 | [
[
0.05128755420133797,
-2.4500750777001583,
-0.9205074270758028
],
[
-3.700491569968016,
-1.0686901616135782,
1.9244317945807328
],
[
5.008982353231712,
1.0900837500031757,
-0.6147933734617417
],
[
-3.64545025576136,
-0.02805356977083143,
-0.60431689714448... | [] | null | null | null | null | null | null | 7.864533 | 3.650146 | null | CO_1145949730378827400592891 | 11459497303788274005928912273328984222454735408230533001799979985341273162542788012063080589962790859743154097116549208036333194382436880904283875146220851 | 9533071562294768349178081556328624281937872339633489544716566197848607859406842159018569634360300650165562018836766643994903567552298411380381428334363855 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.089983,
1.270687,
0.188127
],
[
-1.593996,
-0.030212,
-0.063308
],
[
-2.852283,
-0.281059,
-0.056609
],
[
-0.615264,
-1.054815,
-0.031453
],
[
0.709514,
-0.837426,
-0.020977
],
[
1.479336,
-1.756193,
-0.108497
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/0318/MD_1192325575381019802580318.json | null | {"conformation-identifier": "S0", "dipole-moment": [0.6817716620491575, 3.5037814096535596, -0.14382984749510713], "electronic-spatial-extent": 1128.3034, "isotropic-polarizability": [105.558273, -4.03256961, 79.2466959, 105.558273, -4.03256961, 79.2466959], "mulliken-charges": [[-0.649894], [0.601687], [-0.404978], [-0.65956], [0.548899], [-0.345667], [-0.201672], [-0.633133], [0.136057], [0.389536], [0.383412], [0.19894], [0.220966], [0.21097], [0.204438]], "quadrupole-moment": [[-63.319, 1.8853, 0.7135], [1.8853, -46.5349, 0.1033], [0.7135, 0.1033, -52.3688]], "rotational-constants": [3.2085703, 1.41586, 0.9930969], "hash": "11923255753810198025803182639833605178934749882041249153294663797242209897160065852966470797345633616769295877333776905027557149173755602925450895284868410", "id": "MD_1192325575381019802580318"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1002068514106766307053687 | 10020685141067663070536877803609193962607398269013642073687635211168715452013113340107995666923066960545026375005145462364745174073481543913301449849047169 | 2025-04-16T17:29:10 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,343.579327 | [
[
-3.6465950139804924,
-2.8928624866436667,
-0.6258671685946215
],
[
9.744245981729327,
1.11356312057247,
-1.4110872832493007
],
[
-6.902352232426042,
0.7863456410180046,
0.010181519298796368
],
[
-1.4491982908535275,
-1.7010157370579901,
0.249760408964326... | [] | null | null | null | null | null | null | 14.024775 | 5.092555 | null | CO_2855707124921360325682354 | 2855707124921360325682354959056328033470888209842031159654851852565027697476899029313186129291529013489025609304331939064098879969793327236130873084146158 | 12985286610769790743233582407196472649784397780587573561364912767683559968090306477754025046311225796683186494674267407631767325297665080421113473361727753 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.096105,
-1.238046,
-0.003277
],
[
-1.750333,
0.002249,
0.100309
],
[
-2.8578,
0.199535,
-0.030057
],
[
-0.693531,
1.034629,
0.048168
],
[
0.696183,
0.772148,
-0.033811
],
[
1.322398,
1.966167,
-0.045048
],
[
1.1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/4585/MD_1017266196769292557134585.json | null | {"conformation-identifier": "S1", "dipole-moment": [-0.35654368502656125, -5.3179252471850145, 0.038459828431995524], "electronic-spatial-extent": 1134.8225, "isotropic-polarizability": [101.396952, 10.7438968, 85.4789168, 101.396952, 10.7438968, 85.4789168], "mulliken-charges": [[-0.655721], [0.628486], [-0.304278], [-0.725649], [0.539739], [-0.466858], [-0.191807], [-0.687791], [0.124988], [0.352439], [0.38435], [0.252004], [0.205823], [0.264509], [0.279766]], "quadrupole-moment": [[-58.2995, -3.3012, 1.2697], [-3.3012, -48.4411, 0.804], [1.2697, 0.804, -52.2321]], "rotational-constants": [3.1551067, 1.4051676, 0.9801781], "hash": "10172661967692925571345857098892856226018759936375167166396653055016598598858698892802253162261998265489344222670146394682987526922603096753617512753510041", "id": "MD_1017266196769292557134585"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1002067558852416826615799 | 10020675588524168266157996835188093162633501251486819923413751053423328556190687427819725252765661025381636096766069460371941038503734884410145003189461403 | 2025-04-16T18:08:07 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,344.724437 | [
[
4.450011241019746,
0.2776268538066062,
-0.36754405865404277
],
[
-6.28782260278363,
0.9973434218519689,
0.013849558706175914
],
[
2.0994918703607075,
-0.8939526565059874,
0.05802230327867352
],
[
1.8826052335724293,
-4.9336175440026375,
0.340656535841122... | [] | null | null | null | null | null | null | 6.949278 | 3.87984 | null | CO_6091177818244189664035941 | 6091177818244189664035941179636844300454187183651672531678250167373640476570880310507889329558081281742969306424273451454576789436845699432235531581401701 | 7762836751906207190765112229472033234691162086502243044585786885402003553137549170697794652267305488543797236875001361835175686756464140775768655071320348 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.164236,
1.235176,
0.042995
],
[
-1.577487,
-0.049301,
0.013875
],
[
-2.816958,
-0.214813,
0.051992
],
[
-0.67295,
-1.030589,
-0.113197
],
[
0.739572,
-0.89852,
-0.085495
],
[
1.50303,
-1.878951,
-0.189427
],
[
1... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/7196/MD_2195862763130312833027196.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.5025351905040285, 3.824165289886384, 0.4158115166611595], "electronic-spatial-extent": 1149.3648, "isotropic-polarizability": [97.2588147, -4.68055394, 78.4666693, 97.2588147, -4.68055394, 78.4666693], "mulliken-charges": [[-0.650429], [0.661844], [-0.427427], [-0.676518], [0.513581], [-0.361173], [-0.209122], [-0.748233], [0.089574], [0.390197], [0.381994], [0.298116], [0.22425], [0.266435], [0.246911]], "quadrupole-moment": [[-63.5066, 2.6368, 0.5245], [2.6368, -43.8063, -0.0731], [0.5245, -0.0731, -52.7821]], "rotational-constants": [3.0376621, 1.4029782, 0.9650597], "hash": "2195862763130312833027196781066419898960623943979966159931951540982262894128260595733254776088678642417191758535811672987665311198451491239967709496871478", "id": "MD_2195862763130312833027196"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
PO_1002003628140542474433744 | 10020036281405424744337441369515068843226720807975303165927671018633363710732040135383337373536694992950042103278100576701716706890673105476343870829643602 | 2025-04-16T21:43:16 | DS_ngd7bajt6nvx_0 | 1 | Gaussian 09 | DFT-PBE0 | -12,345.040548 | [
[
-0.3489381637589899,
0.3696697443634336,
0.6119176967979879
],
[
-3.9626962237686665,
0.3079705570805926,
-0.6832342003798808
],
[
4.787707870839333,
0.7136581735119242,
0.23185621969582404
],
[
1.073803778375024,
-1.1453454592204861,
0.6724780394002473
... | [] | null | null | null | null | null | null | 4.846154 | 2.757708 | null | CO_1114135860197155317240472 | 11141358601971553172404727006061958338884953258358683805172051819728766346270655155795213590774657754038501870038161277134310063659705761888968460015598761 | 5067353826215883255714156833173140587094618301706815439951029090031136206407104658061954210267995498229524670067091680613476337328952821832142583213937644 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.070523,
1.218893,
0.035934
],
[
-1.618544,
-0.059369,
0.014268
],
[
-2.885657,
-0.259608,
0.046958
],
[
-0.682507,
-1.016739,
-0.178977
],
[
0.762112,
-0.822746,
-0.116483
],
[
1.519863,
-1.819661,
-0.114246
],
[
... | [
false,
false,
false
] | C5H6N2O2 | C5H6N2O2 | A6B5C2D2 | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] | [
7,
6,
8,
7,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"ws22_thymine_i"
] | null | data/MD/6151/MD_1328053828533783752466151.json | data/MD/6286/MD_1249138221486651994216286.json | null | {"conformation-identifier": "S0", "dipole-moment": [1.1137399283227003, 3.9193802455328774, 0.7590577536029282], "electronic-spatial-extent": 1150.9931, "isotropic-polarizability": [108.539902, -2.75702804, 83.2303975, 108.539902, -2.75702804, 83.2303975], "mulliken-charges": [[-0.622436], [0.605981], [-0.417475], [-0.661758], [0.510177], [-0.35497], [-0.18496], [-0.616312], [0.112917], [0.380485], [0.385574], [0.235984], [0.176171], [0.216249], [0.234374]], "quadrupole-moment": [[-64.885, 3.0937, -0.1594], [3.0937, -45.9465, 1.0368], [-0.1594, 1.0368, -52.7858]], "rotational-constants": [3.1548943, 1.3825028, 0.9692221], "hash": "12491382214866519942162861963019456947624352948618907490537600061079767533685757899786015313459933848241603952602417948050797747636190325422099737532061075", "id": "MD_1249138221486651994216286"} | {"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"} |
End of preview. Expand
in Data Studio
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 thymine. ColabFit, 2023. https://doi.org/10.60732/538deb26
Cite this dataset
Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 thymine. ColabFit, 2023. https://doi.org/10.60732/538deb26This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_ngd7bajt6nvx_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
WS22 thymine
Description
Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
Dataset authors
Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Publication
https://doi.org/10.1038/s41597-023-01998-3
Original data link
https://doi.org/10.5281/zenodo.7032333
License
CC-BY-4.0
Number of unique molecular configurations
119988
Number of atoms
1799820
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 7
Size of downloaded dataset files:
133 MB
Size of the auto-converted Parquet files:
133 MB
Number of rows:
119,989