xxMD -- ColabFit
Collection
Datasets from xxMD -- Pengmei, Shu & Liu, Sci. Data 2024 (https://doi.org/10.1038/s41597-024-03019-3) in ColabFit format
•
6 items
•
Updated
Datasets:
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_1001095515211382253172157
|
10010955152113822531721576430199116174248676977357589276102717386853028646765361210696457732453250211745456291052326089537381512125854426730096644862928100
| 2025-04-16T15:41:31
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,151.934887
|
[
[
0.83658472,
1.67272284,
0.06355359
],
[
-0.89648416,
-0.31814109,
3.02153634
],
[
-2.73444613,
2.16689776,
1.36790567
],
[
5.69317831,
-9.03167484,
-1.25657351
],
[
1.91330028,
0.19790562,
-0.63560685
],
[
-0.41130232,
-0.92627624,
-0.06404818
],
[
-0.47809058,
0.15301987,
-1.28822328
],
[
-1.68275149,
6.55038065,
-0.64793683
],
[
-0.22163934,
1.80334797,
-1.03140644
],
[
-1.10124022,
-3.49649082,
2.50644466
],
[
-1.19131514,
1.20911155,
-2.05181478
],
[
1.57966024,
0.5917224,
1.28187526
],
[
-0.12274452,
-1.58568699,
-0.57462926
],
[
-0.40624431,
-1.29210276,
-1.67277552
],
[
-1.75052103,
-1.59671362,
1.14387124
],
[
1.04947812,
2.57118893,
3.74939684
],
[
0.81440776,
0.53145254,
-1.68081573
],
[
-0.6247818,
-0.02644958,
-1.43293927
],
[
-1.57518813,
0.83754759,
0.1252902
],
[
1.30430723,
0.02222163,
-0.91828867
]
] |
[] | null | null | null | null | null | null | 10.749996
| 3.004772
| null |
CO_2932334632518889358630448
|
2932334632518889358630448814849745646612818370150771723051890396421684282991123078309195350796977264061765780511616564155859402556624873425688529349931346
|
8926704947357835057267130148888949785803565995276711196312122515519477492905373766490597449668075983228710221747292145869689373180615879078725648565966114
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.50769397,
-1.17668562,
0.38934225
],
[
-1.21790876,
-0.66117083,
0.2384288
],
[
-1.06852349,
0.68770665,
0.72506928
],
[
-2.46918748,
1.30218927,
1.21146785
],
[
-3.76002214,
0.0048062,
1.01909606
],
[
-2.7793327,
-2.19426256,
0.29733673
],
[
-0.3414116,
-1.3195784,
0.42272172
],
[
-2.68272682,
2.216398,
1.01915626
],
[
0.24670361,
1.38658595,
0.6462008
],
[
0.48181714,
2.79413652,
0.84956785
],
[
0.16854251,
3.53083817,
2.08777464
],
[
0.4842632,
4.90900224,
2.04244134
],
[
-0.47643287,
3.10557161,
3.33367294
],
[
0.2683554,
5.6704159,
3.76205564
],
[
1.18190254,
5.53952951,
1.3436956
],
[
-0.48424606,
4.06605032,
4.23286374
],
[
-0.91731516,
2.15948348,
3.76935324
],
[
-0.56698284,
3.97911916,
5.35349933
],
[
1.09718777,
0.81012772,
0.13342368
],
[
1.1667708,
3.35385227,
0.27547162
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_147",
"xxMD-CASSCF_dithiophene_val_state0_147",
"xxMD-CASSCF_dithiophene_val_state2_147",
"xxMD-DFT_dithiophene_val_147"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001066143953044670841576
|
10010661439530446708415762943209882569141500973009192929171049796051655173196293204933508684876177929863461991525553490315444765750844818575158108729640210
| 2025-04-16T20:04:30
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,149.694454
|
[
[
1.9375502,
1.13802919,
0.71043611
],
[
2.37710682,
-0.38438283,
1.94999431
],
[
-0.74820658,
0.4281825,
-1.17463177
],
[
-0.48315159,
-4.26880668,
-0.09279186
],
[
-1.04784441,
1.41226555,
-0.28715735
],
[
0.58314874,
0.95791962,
-0.82763725
],
[
-2.13960429,
1.9301458,
-1.38406486
],
[
0.42033437,
0.43172554,
0.24826218
],
[
-8.14766096,
2.69753258,
-1.41231997
],
[
0.37726896,
3.54645517,
-1.46959551
],
[
2.88367824,
3.65317611,
-0.46069895
],
[
-2.32709363,
-0.91906495,
-3.78853568
],
[
-0.82972082,
-3.09496063,
0.05881272
],
[
1.0282628,
-1.24783403,
-1.40622461
],
[
0.25992329,
-1.67279302,
2.27591646
],
[
1.07470071,
-0.11235525,
4.94542826
],
[
0.46854061,
0.54974319,
0.78905535
],
[
-1.56873084,
0.76762382,
-3.21706092
],
[
7.11867957,
-3.99072742,
3.00143503
],
[
-1.22519781,
-1.8301689,
1.55877555
]
] |
[] | null | null | null | null | null | null | 8.698029
| 3.468799
| null |
CO_2231797893311558101456622
|
2231797893311558101456622001413506998115366160996438196365713112032950140749763076780312498370304689373473343867101911507271708113854934149724254425351525
|
647711621056779537895295441204330376934066905911641823319822649149655777896074985140528604606129738492577550712429962116600451310447716246586541673257179
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.69841442,
-1.38200795,
0.73151276
],
[
-1.37398447,
-0.96406405,
0.65080865
],
[
-1.10640789,
0.57232859,
0.65000862
],
[
-2.31665119,
1.32559121,
0.65771335
],
[
-3.70585322,
0.07876175,
0.73220843
],
[
-3.13545209,
-2.341773,
1.10700785
],
[
-0.48350839,
-1.71381762,
1.00082988
],
[
-2.65027252,
2.34167429,
0.57833832
],
[
0.1263471,
1.37653295,
0.76432961
],
[
0.07441009,
2.79675734,
0.80304528
],
[
0.15095656,
3.64347116,
1.98586462
],
[
0.56596605,
5.14268893,
2.2146103
],
[
-0.021079,
3.14410471,
3.2769176
],
[
0.14379278,
5.72144893,
3.9059003
],
[
0.51596798,
5.92076205,
1.30746043
],
[
0.01685471,
3.9679416,
4.32526091
],
[
-0.27738521,
2.06393394,
3.28838206
],
[
0.31981099,
3.67383433,
5.48085518
],
[
0.94826302,
0.96480353,
0.94113486
],
[
0.04945582,
3.48890046,
-0.16331262
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_3809",
"xxMD-CASSCF_dithiophene_val_state0_3809",
"xxMD-CASSCF_dithiophene_val_state2_3809",
"xxMD-DFT_dithiophene_val_3809"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001173802785916397595334
|
10011738027859163975953349697489596882357106909338657646951334896925105534058916005130789955930181811768640424028207552281843459302273601892305646353519575
| 2025-04-16T20:19:31
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,258.080371
|
[
[
1.52620917,
6.78826652,
-6.8496405
],
[
2.43359569,
3.48163957,
5.04330064
],
[
-1.34450484,
-6.79360137,
-4.90526402
],
[
-0.47301419,
-4.71178591,
3.18926747
],
[
0.5816047,
2.55246369,
0.09422609
],
[
-0.12000534,
-2.1135215,
-0.00341161
],
[
-0.54089642,
-0.98442812,
1.14844009
],
[
-1.62645943,
1.21250567,
0.93741107
],
[
-0.44334704,
0.59252526,
1.35153325
]
] |
[] | null | null | null | null | null | null | 9.763578
| 4.519103
| null |
CO_7198978595021803902221485
|
7198978595021803902221485051997739101516757279688355043478303254297573123128042065486735382894983720806937443700595344663054312053268219958792038633138912
|
9916480618330920083963387523717788689901438465055247171745848534695033718546060248600362728838118174683038240801719687451940356495139964981896174726543737
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.79254806,
-0.43219513,
0.38448523
],
[
-1.46488077,
-0.79556973,
-0.22569815
],
[
-0.30289277,
0.06016171,
0.2244668
],
[
-2.98478432,
0.87296898,
-0.04562314
],
[
-0.21658902,
1.37411024,
0.21460245
],
[
-1.16376503,
-1.43383434,
-1.00993718
],
[
-3.68014211,
-0.99638443,
0.52418804
],
[
0.68558068,
-0.49982581,
-0.15042657
],
[
0.11361427,
1.57214154,
-0.71433058
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_19",
"xxMD-CASSCF_malonaldehyde_val_state1_19",
"xxMD-CASSCF_malonaldehyde_val_state0_19",
"xxMD-DFT_malonaldehyde_val_19"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001145488931716791768715
|
10011454889317167917687156631083456392074381808511822258023969223589125573189380997816860876659872112407185609340228297905532695431000559169571717829557829
| 2025-04-16T20:33:11
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,566.618305
|
[
[
-2.92420499,
0.40377928,
3.28668311
],
[
5.7280627,
1.95697233,
0.71357942
],
[
-1.03675489,
0.70204674,
-0.79999819
],
[
-1.0859891,
-2.64133929,
-1.60534442
],
[
-1.89455394,
-0.46872288,
1.12850949
],
[
1.71376434,
0.50205552,
0.27768253
],
[
2.2788778,
1.62145803,
-0.27876462
],
[
-1.75032925,
-2.83644487,
-2.53601838
],
[
-0.27364671,
-0.42786202,
0.1831694
],
[
0.50543886,
0.99803683,
0.64465396
],
[
0.42372557,
-1.048447,
-2.24111707
],
[
-2.85198629,
1.51187383,
0.57633587
],
[
1.39156804,
0.67934736,
-3.41066876
],
[
-0.73774303,
1.11399123,
0.26952522
],
[
0.87613287,
-1.13815517,
0.64087215
],
[
-0.12227101,
0.31472189,
0.54307681
],
[
2.21240114,
-0.4497828,
-2.49074523
],
[
-0.70064942,
-3.02462757,
0.66413369
],
[
-2.65693586,
2.89506304,
2.76791276
],
[
-1.04859949,
-0.55901395,
1.50213282
],
[
-0.88439702,
-0.25940435,
1.60095207
],
[
1.14258933,
-0.40672646,
-1.47378334
],
[
1.48913227,
2.25812875,
0.25823776
],
[
0.19108778,
-1.74258354,
-0.22660418
]
] |
[] | null | null | null | null | null | null | 6.09505
| 2.615664
| null |
CO_2345130550513240364536823
|
2345130550513240364536823690550124562169048931431713001918548892064070407557077854655474256893951348386638928690551830366544461512508436684988556490772355
|
6312835165185089392475236796138804885105884340418473052376929958297311056975379141460741901508679250896487594407802127557270688468071565144409728265918521
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.71814997,
2.51689872,
-0.91659132
],
[
-5.03931116,
1.85394327,
-1.8709932
],
[
-3.60342262,
2.04907227,
-2.01315124
],
[
-2.88163116,
3.07462209,
-1.32346009
],
[
-3.65437623,
3.7803598,
-0.40371151
],
[
-5.05398885,
3.47345695,
-0.09013741
],
[
-6.81392833,
2.08931671,
-0.71396643
],
[
-5.52490293,
1.23000385,
-2.47562102
],
[
-3.04327458,
1.59562037,
-2.83395132
],
[
-3.17187535,
4.49328744,
0.20836831
],
[
-5.46513466,
3.98465461,
0.87900143
],
[
0.71264156,
3.07074181,
-2.85144503
],
[
0.8632855,
4.42322554,
-3.15404882
],
[
1.3874013,
2.08909631,
-3.56781185
],
[
1.67413881,
4.73855322,
-4.34654344
],
[
0.17304559,
5.15560522,
-2.7791078
],
[
2.18386827,
2.37815783,
-4.63776026
],
[
1.00218032,
1.15356049,
-3.45999778
],
[
2.38690291,
3.67732067,
-5.03257867
],
[
1.90834326,
5.70945576,
-4.88250101
],
[
2.67994748,
1.69736604,
-5.3941393
],
[
2.88222015,
4.07055241,
-5.86582112
],
[
-1.53434106,
3.38201763,
-1.70915956
],
[
-0.66478858,
2.60675818,
-2.19545291
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_23",
"xxMD-CASSCF_azobenzene_val_state1_23",
"xxMD-CASSCF_azobenzene_val_state0_23",
"xxMD-DFT_azobenzene_val_23"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001258831028064239349694
|
10012588310280642393496944746570672818253270835510675099156585324323246026585072555700563550927316392523345867063549070236101540870897103871078634339558471
| 2025-04-16T16:57:01
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,566.431226
|
[
[
0.52431499,
1.95275248,
2.19497327
],
[
-1.19795216,
-2.5449029,
-3.16639689
],
[
2.64861313,
-0.40162759,
0.25994049
],
[
0.57086285,
2.27806996,
2.32972614
],
[
3.0984395,
2.90126757,
-0.62839089
],
[
-2.59578356,
-4.1939793,
-2.0890772
],
[
-1.33128667,
-0.40642805,
-0.46713396
],
[
1.12683503,
0.08899087,
1.01313302
],
[
-2.3071602,
2.49111712,
1.09837391
],
[
-0.01291141,
-2.12616818,
-1.22954948
],
[
-0.14187992,
1.72297841,
1.62665236
],
[
-3.12703083,
1.17475498,
0.24171812
],
[
2.26727181,
-2.27381826,
0.15244462
],
[
-0.63623179,
1.71863025,
0.52887379
],
[
-0.7500823,
3.49806955,
0.56620094
],
[
-1.5232197,
1.01908639,
0.65869279
],
[
-1.93876072,
1.75662544,
1.02617455
],
[
-0.54584649,
-1.81920115,
0.57217206
],
[
3.36566116,
-0.29207613,
-0.76111966
],
[
0.04441126,
-0.59132885,
-0.31236891
],
[
3.80754963,
-4.42795576,
-1.42496303
],
[
-3.1490471,
0.27837642,
0.33788784
],
[
1.88162238,
-3.11012788,
-2.75152693
],
[
-0.09246002,
1.30686456,
0.22693605
]
] |
[] | null | null | null | null | null | null | 6.011218
| 3.01243
| null |
CO_9010583174990119434358604
|
901058317499011943435860462189090656672561645314634341966167176502457500802760209227723733427221935004503846480224317676442132180887734274903217028580296
|
12059964624389515928852011720317773380680746082490064139571366742845894270699885762235842444771262852864041622054027535832849463024090443497510258684489635
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.53262719,
2.60802052,
-0.74696703
],
[
-4.96122062,
1.74793476,
-1.61226821
],
[
-3.6199086,
1.77758662,
-2.03874002
],
[
-2.93286316,
2.85946835,
-1.4499778
],
[
-3.52745689,
3.69242385,
-0.39413501
],
[
-4.81087351,
3.65663307,
-0.06962089
],
[
-6.51259481,
2.49995035,
-0.35933997
],
[
-5.69947905,
1.11495709,
-2.19824361
],
[
-2.95230389,
0.93545544,
-2.62765488
],
[
-2.99196327,
4.62658519,
0.05989284
],
[
-5.45991838,
4.16831075,
0.55570442
],
[
0.36559277,
3.13348171,
-3.14898288
],
[
0.56504754,
4.44805325,
-3.65472865
],
[
1.17882341,
2.12179522,
-3.64901642
],
[
1.76715625,
4.67112113,
-4.35412977
],
[
0.02911049,
5.31360228,
-3.44018062
],
[
2.30424702,
2.45538865,
-4.34088213
],
[
0.97965309,
1.1232761,
-3.45298742
],
[
2.70182613,
3.72700285,
-4.62409999
],
[
1.97319034,
5.74701027,
-4.5114512
],
[
2.88781646,
1.69711897,
-4.49337753
],
[
3.86009659,
3.85295509,
-4.93210181
],
[
-1.6394481,
3.50472634,
-1.71182537
],
[
-0.87275545,
2.68538359,
-2.43767056
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_274",
"xxMD-CASSCF_azobenzene_val_state1_274",
"xxMD-CASSCF_azobenzene_val_state0_274",
"xxMD-DFT_azobenzene_val_274"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001273580657234576618411
|
10012735806572345766184118007706908066189805811955603348945666876100328339097650239811424192122411501250755869636676315428440897190738538050581547669745328
| 2025-04-16T18:32:29
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,257.841191
|
[
[
0.81685782,
7.10498087,
-2.79899974
],
[
1.19721344,
0.00159556,
5.09543602
],
[
-4.4262728,
-2.00538971,
-5.96990141
],
[
3.04265205,
-5.84580703,
-0.01786255
],
[
0.33153445,
0.43711813,
4.48251436
],
[
0.1309165,
1.22840458,
-0.38120414
],
[
-0.45476987,
-1.56383463,
1.27278555
],
[
-1.96988608,
1.77960767,
0.50660701
],
[
1.34712509,
-1.10727761,
-2.17994014
]
] |
[] | null | null | null | null | null | null | 7.69761
| 4.508004
| null |
CO_4738511160163736485578175
|
4738511160163736485578175239842946744106381346906889488649074071442030804660740286399506275525956046325013715692027555989408081958654800845823742856739415
|
782574412545284758507060329701920976018622296291957992864385502737946867486157715026293419003767566194680630201474728122533408703199896140847017870188606
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.77495235,
-0.30698357,
-0.08304769
],
[
-1.2807822,
-0.80764975,
-0.0509124
],
[
-0.02287468,
-0.03501197,
0.47400686
],
[
-3.32010683,
0.92223303,
0.28248163
],
[
-0.23184856,
1.29979741,
-0.15664043
],
[
-1.26307413,
-1.93833386,
0.10705398
],
[
-3.14619533,
-0.4484179,
-1.14825372
],
[
1.01099188,
-0.60771638,
0.33827235
],
[
-0.81810796,
1.82030998,
0.55124107
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_1791",
"xxMD-CASSCF_malonaldehyde_val_state1_1791",
"xxMD-CASSCF_malonaldehyde_val_state0_1791",
"xxMD-DFT_malonaldehyde_val_1791"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001308035721392853450284
|
10013080357213928534502849724006082594086184478654202779170041499427260649849034527460029515278005812961035382857808817389892705258284834454754544132051391
| 2025-04-16T18:46:02
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,260.623429
|
[
[
-1.14108912,
5.17166622,
2.29223177
],
[
-1.06246951,
0.81780505,
1.21834399
],
[
-1.72147219,
-0.80797858,
1.04607853
],
[
2.04750469,
-6.48075916,
-1.32348891
],
[
3.08586165,
-2.0611704,
1.47487142
],
[
-0.00868813,
-0.54596466,
-0.29738484
],
[
1.32603741,
1.33871747,
-1.82163058
],
[
1.41022993,
0.43197843,
-0.84689809
],
[
-3.93501561,
2.16280137,
-1.74565796
]
] |
[] | null | null | null | null | null | null | 6.924171
| 3.381254
| null |
CO_7880650622845451838992268
|
788065062284545183899226861792224182556627085069239616764896630928341052761380100238835441669257457711061856065618956592475453967279185434263140118115213
|
12805668656327796771983907018541107598291857511446479529554366803553471161271804623104805069801571186940946724151341133563812008220948485552707026235408784
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7219522,
-0.37945426,
0.03445153
],
[
-1.32333637,
-0.82110624,
-0.17779033
],
[
-0.24907497,
-0.00980844,
0.18738861
],
[
-3.0799143,
0.98445095,
0.1571953
],
[
-0.23824978,
1.33344228,
0.09054725
],
[
-1.16541214,
-1.8454077,
0.11524122
],
[
-3.43768351,
-1.14153569,
0.60967855
],
[
0.30277854,
-0.477522,
1.00473479
],
[
-1.05735237,
1.49149524,
-0.29140415
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_4993",
"xxMD-CASSCF_malonaldehyde_val_state1_4993",
"xxMD-CASSCF_malonaldehyde_val_state0_4993",
"xxMD-DFT_malonaldehyde_val_4993"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001448222958515536854618
|
10014482229585155368546181713204468751547589137990964181220256279872109255535735216109772007339590273343295516837627729430030754792621558329329540774140441
| 2025-04-16T22:03:29
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,692.492352
|
[
[
-0.47736394,
0.48309743,
-3.74970745
],
[
2.58610589,
3.57644497,
3.25232454
],
[
-1.53044593,
-0.059476,
-2.48514693
],
[
1.52229534,
1.030307,
2.18100554
],
[
4.65264673,
2.80344095,
3.63757639
],
[
-4.12973787,
-4.99341797,
-3.25782908
],
[
0.19852571,
0.79243568,
0.29341715
],
[
-1.17125446,
-2.46310738,
2.4310804
],
[
-0.40384619,
-0.7371218,
1.35436865
],
[
-0.21458065,
0.39716116,
-0.61400855
],
[
0.07532097,
0.0090403,
0.22327172
],
[
2.97170066,
1.78278786,
-2.89048488
],
[
-0.57018514,
-0.63637692,
0.93941988
],
[
-3.29239294,
-0.10237601,
1.80796694
],
[
-0.2137763,
-0.67370618,
0.08543234
],
[
3.63450794,
0.19930624,
-1.55956426
],
[
-0.46491892,
1.52576864,
1.95235006
],
[
-3.64201536,
1.70444284,
-3.22701153
],
[
1.30422412,
2.15866447,
-0.95087449
],
[
1.06342128,
-0.70328034,
-2.10653739
],
[
-6.05985423,
-6.80821841,
-3.63898486
],
[
1.30228777,
-2.60964195,
0.59313382
],
[
4.59591072,
3.9615522,
3.89760522
],
[
-2.45190929,
-1.89576255,
1.71022034
],
[
0.44665314,
0.49143299,
1.01914712
],
[
0.28980152,
0.78150347,
-0.88979748
]
] |
[] | null | null | null | null | null | null | 9.814066
| 3.422786
| null |
CO_1149798651358870366936024
|
11497986513588703669360249423017025976272432729300485332783743532329805605548176090774069321641975091963554118391935070949589666288195908732726284284875934
|
9817956746680049459955936656951194850317627293007083945882052145550674154563717408643865534311280443857997607305563068619101281374037934482133559355215120
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.06317847,
0.64668864,
-3.12623992
],
[
0.25421714,
0.75793017,
-1.85634743
],
[
1.09719239,
1.86907087,
-1.18447094
],
[
1.79665027,
2.83531445,
-2.33984945
],
[
1.50482155,
2.50714589,
-3.80312831
],
[
0.59037313,
1.67573414,
-4.04579246
],
[
-0.44829202,
-0.2358876,
-3.56690934
],
[
-0.13087843,
0.06240376,
-1.23623008
],
[
1.5042438,
3.93006256,
-2.43169492
],
[
2.09336818,
3.08438233,
-4.4901054
],
[
0.26185943,
1.54532702,
-5.08828777
],
[
1.21510846,
2.03882336,
0.18157018
],
[
0.76084946,
1.36936577,
0.85583458
],
[
2.27161125,
3.05711257,
0.58444286
],
[
2.21070016,
3.5937231,
1.54407434
],
[
3.11583848,
3.61492979,
-0.26382799
],
[
4.14263537,
4.61325993,
0.10980046
],
[
3.40909414,
2.99280653,
-1.58240081
],
[
5.15570779,
4.99616649,
-0.73551731
],
[
3.90410208,
5.07454436,
1.17006146
],
[
4.4330248,
3.61449348,
-2.48505177
],
[
3.43729486,
1.95751351,
-1.56807376
],
[
5.2241069,
4.50124015,
-2.13485445
],
[
6.0231854,
5.85094552,
-0.75808381
],
[
4.39368516,
3.1468419,
-3.51300258
],
[
6.1414553,
4.70177729,
-2.63739844
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_4071",
"xxMD-CASSCF_stilbene_val_state1_4071",
"xxMD-CASSCF_stilbene_val_state0_4071",
"xxMD-DFT_stilbene_val_4070"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001575729236187498572832
|
10015757292361874985728324840380541156754756085627364828095346897936975144109347919874803672430458163376488579367925885407516337718254209749691581979936756
| 2025-04-16T17:49:49
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,566.139015
|
[
[
1.80119425,
-1.69994797,
-3.00429793
],
[
1.05887544,
-0.75504821,
-1.24689884
],
[
-1.64335381,
1.29501421,
1.84586628
],
[
-2.58097948,
-0.88099787,
-0.48711828
],
[
0.04182819,
-1.9693249,
0.02896786
],
[
3.66704327,
-1.15203269,
-3.95013213
],
[
-0.187733,
0.12932237,
0.25528764
],
[
1.52594354,
1.54522661,
1.564419
],
[
-0.76616365,
-0.30913337,
-0.08066636
],
[
0.64740958,
0.40299256,
-0.04022297
],
[
-1.92055719,
2.50955001,
4.24625883
],
[
-2.68684334,
4.77135588,
-1.30678523
],
[
-2.88072993,
-5.80254466,
4.09367397
],
[
-3.30932248,
-2.59351408,
3.24985097
],
[
2.52832553,
2.85476807,
-2.90706639
],
[
-0.66690027,
1.17875538,
0.73239729
],
[
1.17493512,
5.53548213,
-1.10087336
],
[
0.09676786,
0.48785428,
0.2501014
],
[
1.98321637,
-2.8633079,
0.012782
],
[
-0.21720055,
0.2281489,
0.09285293
],
[
1.71933547,
-2.94208167,
-1.77367348
],
[
-1.55664833,
-0.09853123,
0.37897256
],
[
1.11551016,
2.43415959,
0.21743736
],
[
1.06268662,
-2.30241541,
-1.10226682
]
] |
[] | null | null | null | null | null | null | 7.663308
| 3.109003
| null |
CO_5290894724659885694628374
|
5290894724659885694628374454537845936428692003668682438293526490640596037162862805481520680451739018732691800246959596409058859879590345123767393428270763
|
12103035668912710096272563720412406241915889787596343296504430805321634941928077835137540385163126246164520782342257418012883195165630377888626185269390458
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.77784503,
2.49298122,
-0.72437821
],
[
-5.09541713,
1.81508204,
-1.81381591
],
[
-3.64703223,
2.0216815,
-2.10037465
],
[
-2.91164616,
3.05206998,
-1.35826631
],
[
-3.72140159,
3.83536394,
-0.4353547
],
[
-5.06029057,
3.45099778,
-0.06095862
],
[
-6.79372062,
2.19880749,
-0.51122561
],
[
-5.71386818,
1.06255489,
-2.49318764
],
[
-3.00856404,
1.5116537,
-2.82896949
],
[
-3.30267014,
4.59001644,
0.20367485
],
[
-5.42062331,
3.77544785,
0.7903449
],
[
0.71120336,
3.03862328,
-2.86929565
],
[
0.93374291,
4.5047723,
-3.33923097
],
[
1.36750331,
2.08973711,
-3.65852456
],
[
1.80179449,
4.70831212,
-4.29496931
],
[
0.31781619,
5.22651988,
-2.89600255
],
[
2.20813327,
2.36653648,
-4.64738394
],
[
1.1024175,
1.0271799,
-3.50282617
],
[
2.46505813,
3.73618064,
-4.9933926
],
[
2.04556133,
5.72448972,
-4.60111702
],
[
2.76127374,
1.68640228,
-5.13152843
],
[
3.37340493,
3.95932646,
-5.63286205
],
[
-1.56048468,
3.39399046,
-1.68337845
],
[
-0.70559255,
2.6360344,
-2.19745986
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_35",
"xxMD-CASSCF_azobenzene_val_state1_35",
"xxMD-CASSCF_azobenzene_val_state0_35",
"xxMD-DFT_azobenzene_val_35"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001580541810922857370664
|
10015805418109228573706647360294897182618175337203779420719968115753711665219241223253571627037834461201930219009008814405191213775187737682816939101630776
| 2025-04-16T16:31:56
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,259.278666
|
[
[
3.08730137,
7.63416918,
-6.38289559
],
[
1.46978436,
3.23418828,
5.79500392
],
[
-5.11593726,
1.45545697,
-5.02628469
],
[
1.14635334,
-4.62454561,
1.90850713
],
[
-0.03538164,
-3.97949698,
6.22669279
],
[
-0.50854361,
-1.25139497,
-0.24558023
],
[
-3.17548359,
-3.37965804,
1.76560728
],
[
2.57563218,
-0.63619667,
0.89045846
],
[
0.57212518,
1.55288624,
-4.94008229
]
] |
[] | null | null | null | null | null | null | 10.418893
| 5.71112
| null |
CO_1281626377561193499217611
|
1281626377561193499217611835529674964413204011734329067513439130289098757315321885721609650605710386997979909283013581029529256681613599443896434115011761
|
5691066391320401581754214543280102926484585480267797389651520003646199717293732513979713659092027817429108551643964321677798071974668672807401783282222355
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.70358247,
-0.33371344,
0.25608305
],
[
-1.35061018,
-0.85637323,
-0.30304028
],
[
-0.27971655,
-0.05497854,
0.31302806
],
[
-3.01704671,
0.93810281,
-0.02768184
],
[
-0.35168099,
1.38615429,
0.19544611
],
[
-1.04444557,
-1.87189677,
-0.18063085
],
[
-3.50066075,
-0.89798735,
0.42302162
],
[
0.62695974,
-0.51101524,
0.46886849
],
[
-0.16631203,
1.62029165,
-0.64755224
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_2998",
"xxMD-CASSCF_malonaldehyde_val_state1_2998",
"xxMD-CASSCF_malonaldehyde_val_state0_2998",
"xxMD-DFT_malonaldehyde_val_2998"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001604048673678911842040
|
10016040486736789118420403270249864211200592961708942235106362215418047446317316119672822063479972317057443470042507305693605888873075394398269832985599119
| 2025-04-16T18:47:56
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,257.475006
|
[
[
0.37785019,
2.55180757,
-5.22522749
],
[
1.97822877,
1.34323918,
3.41719588
],
[
-4.47765224,
-0.14521444,
-1.50194502
],
[
0.44852623,
-3.74919898,
3.40718461
],
[
2.7848151,
-2.85229026,
2.65920533
],
[
-0.80304893,
-0.84163923,
1.53085338
],
[
1.92374942,
1.79516898,
-1.18102202
],
[
0.61782255,
0.82339893,
-2.13981447
],
[
-2.84203151,
1.07361481,
-0.97873336
]
] |
[] | null | null | null | null | null | null | 5.827306
| 3.886011
| null |
CO_7631131498444436015040458
|
7631131498444436015040458070148282472468157361583448236721222578935305238518985929476527375546627448222926185190974348165603024722716214994096206286336740
|
7453749640532853003725859519462219977489353016609663733107821262677896085238476721773555303799187806241659543039124974675818657349675211157358043641910380
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.76112405,
-0.32703239,
0.33763655
],
[
-1.40042968,
-0.81923943,
-0.30281737
],
[
-0.1355076,
-0.03739246,
0.32136197
],
[
-3.07021072,
0.90511766,
-0.11259042
],
[
-0.23777258,
1.36013852,
0.14491585
],
[
-1.12891137,
-1.47805314,
-1.15619892
],
[
-3.52752798,
-1.06052456,
0.91690745
],
[
0.3181446,
-0.51059445,
1.2687775
],
[
-1.14892676,
1.59382668,
0.11075247
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_3102",
"xxMD-CASSCF_malonaldehyde_val_state1_3102",
"xxMD-CASSCF_malonaldehyde_val_state0_3102",
"xxMD-DFT_malonaldehyde_val_3102"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002475250063947379700984
|
10024752500639473797009843677631073062817363680135878313727867120157187442834508131813081910467039610680982941585294459752574136816622882836298697440288134
| 2025-04-17T17:45:49
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,692.452937
|
[
[
-1.70216835,
0.46842146,
-5.22662506
],
[
2.30586609,
1.57034228,
0.58050744
],
[
1.69349047,
4.97109791,
0.16964013
],
[
-5.98338333,
-5.43019957,
-2.41492803
],
[
6.45156229,
10.36159421,
3.09007994
],
[
-5.75318247,
-9.23717769,
-1.65649049
],
[
0.01732403,
-0.09769246,
-0.36136678
],
[
-0.62417697,
-1.02037205,
1.28191867
],
[
-0.03320026,
-0.02796381,
-0.75915036
],
[
0.01401234,
-1.2623633,
0.84713836
],
[
0.95676126,
0.81686272,
2.92493426
],
[
2.6071028,
2.53317934,
2.28467517
],
[
-0.43333183,
-0.73146561,
0.48681151
],
[
-3.84479422,
-2.92372542,
-0.30011397
],
[
-0.11659485,
-0.01896475,
-1.32264608
],
[
2.93930179,
-2.45797444,
-2.40904811
],
[
-1.44053823,
-0.77856416,
1.89801044
],
[
1.57150584,
4.19309327,
4.03092288
],
[
0.49488268,
-0.70605664,
-2.70737291
],
[
0.1689964,
-0.3434653,
-2.05137837
],
[
-0.96988142,
-3.61542306,
-1.40654652
],
[
-0.09172671,
-0.57623868,
-0.3112958
],
[
-2.04617524,
1.13720098,
2.75276309
],
[
1.81885972,
1.98842866,
1.32019801
],
[
0.17780151,
0.15647326,
0.11655282
],
[
1.8215564,
1.0457445,
-0.88539258
]
] |
[] | null | null | null | null | null | null | 12.591024
| 3.71114
| null |
CO_1088741700534909410765420
|
10887417005349094107654205917611293032563478857388648396388480321158648701016003791167770195400829942220549886460936957361058030453538290988550435817535629
|
7458288292982401905579510624595113034206822882963105597296259474094766130283709881714991546112454332095362916734206601629797135024083624171517370818327080
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03496072,
0.61125188,
-3.06894748
],
[
0.29881137,
0.68354221,
-1.79034113
],
[
1.09972208,
1.754376,
-1.41315173
],
[
1.64573318,
2.85909383,
-2.32404803
],
[
1.17094681,
2.50277974,
-3.77295505
],
[
0.33513044,
1.63381319,
-4.11746416
],
[
-0.70355712,
-0.19303122,
-3.3594645
],
[
0.08422124,
-0.08894844,
-1.12197405
],
[
1.66186079,
3.86276051,
-1.92113471
],
[
1.40830961,
3.34985329,
-4.50925555
],
[
-0.05127801,
1.41260102,
-5.24380401
],
[
1.32251115,
2.12942443,
-0.01825183
],
[
0.59727268,
1.83482951,
0.71103322
],
[
2.3102285,
3.04486112,
0.5271244
],
[
2.30866979,
3.21203365,
1.6446684
],
[
3.23764085,
3.71269855,
-0.31515368
],
[
4.03683092,
4.77926009,
0.07581116
],
[
3.62378891,
2.90245233,
-1.6407625
],
[
5.16008421,
5.09385007,
-0.66367208
],
[
3.87944183,
5.18723293,
1.15172772
],
[
4.62437544,
3.54113541,
-2.37591904
],
[
3.49124001,
1.8495419,
-1.64338886
],
[
5.47656396,
4.49349694,
-1.89866082
],
[
5.78391062,
5.84954563,
-0.38171441
],
[
4.90132893,
3.00515006,
-3.29412492
],
[
6.38696777,
4.54527964,
-2.38795768
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_1665",
"xxMD-CASSCF_stilbene_val_state1_1665",
"xxMD-CASSCF_stilbene_val_state0_1665",
"xxMD-DFT_stilbene_val_1665"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002502910887874565902593
|
10025029108878745659025939441179552906981877030463933022880623664294404387779445446100726669079396278987918853363280642126013905973994028321044173289376466
| 2025-04-16T20:44:25
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,150.241262
|
[
[
5.77765281,
1.04911539,
0.35361956
],
[
-9.75113537,
0.64535735,
-0.71063464
],
[
-1.61228238,
1.05236673,
3.89431192
],
[
3.25814767,
-1.82758356,
-2.17908422
],
[
1.01095086,
1.13106714,
-0.10698967
],
[
-0.75698116,
-1.70151877,
-0.51606966
],
[
4.1002731,
-3.35088805,
-0.69318922
],
[
-0.84990083,
2.58759353,
1.88583789
],
[
0.51690487,
1.64957619,
-1.26334175
],
[
-0.30961727,
-5.2046389,
-1.76466904
],
[
-2.51721993,
0.06484059,
3.65766893
],
[
0.2581462,
4.14698619,
2.10717781
],
[
-0.31322811,
0.67428365,
-0.56257243
],
[
-0.29406081,
0.36850841,
-1.81367774
],
[
0.23205722,
-0.73543968,
0.78569061
],
[
0.26819571,
-0.51869553,
-1.68761247
],
[
0.05280067,
0.19076288,
0.39436065
],
[
-0.00272295,
-0.33380419,
1.29986471
],
[
-1.04984738,
0.0475413,
-1.46698218
],
[
1.98768152,
0.06587996,
-1.60272542
]
] |
[] | null | null | null | null | null | null | 9.798272
| 3.251831
| null |
CO_1325590772226973481846372
|
1325590772226973481846372928865370680218751006438993060967284001398039823348038292890281374641091759807824598485829200242474683490421366814573804114830118
|
4415854272549234226106563422977439829764754459347649735987406479873152893865197416817829368696726053366353820279233005721154865106952675555133848166470027
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.63246412,
-1.09401941,
0.42650811
],
[
-1.17283374,
-0.62021054,
0.48400305
],
[
-1.12813325,
0.75201925,
0.64032669
],
[
-2.51197764,
1.27802572,
0.96967531
],
[
-3.82864075,
0.06339792,
0.87672004
],
[
-2.85026519,
-2.04522389,
0.07123619
],
[
-0.50437021,
-1.33006926,
0.42541557
],
[
-2.43218029,
1.92178639,
1.75621555
],
[
0.1590056,
1.36116082,
0.96565623
],
[
0.45392487,
2.79524068,
0.98412714
],
[
0.28440257,
3.58962211,
2.03358629
],
[
0.2217705,
4.91512518,
1.9355434
],
[
0.0673301,
3.02646732,
3.39135257
],
[
0.15209829,
5.61667255,
3.72086825
],
[
0.2059382,
5.63013233,
1.08599024
],
[
-0.08133215,
3.97233521,
4.35531291
],
[
-0.02630745,
1.94137984,
3.45041453
],
[
-0.41415582,
3.89692354,
5.34828847
],
[
1.0986478,
0.7408284,
0.98286986
],
[
0.96390557,
3.25880341,
0.20642011
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_2691",
"xxMD-CASSCF_dithiophene_val_state0_2691",
"xxMD-CASSCF_dithiophene_val_state2_2691",
"xxMD-DFT_dithiophene_val_2691"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002530871459913962715765
|
10025308714599139627157659365829238613055231814942486682185011012299552425033728862861801334279556381685546822658124416645608730435342798582599412758021581
| 2025-04-16T15:42:51
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,149.211662
|
[
[
2.00851124,
-0.51825586,
-0.8178559
],
[
-0.85969215,
-6.78005192,
-0.27632731
],
[
-1.97048888,
4.37968219,
0.46515065
],
[
-0.18961552,
-1.99029626,
-2.38592671
],
[
2.82211006,
0.44818094,
-0.29296504
],
[
-0.32134182,
3.1735633,
0.68200948
],
[
-2.58960987,
3.28719535,
1.05429204
],
[
1.16822672,
-2.18323282,
1.14688464
],
[
0.35034312,
1.62428874,
-0.89308081
],
[
1.07544522,
-1.59370097,
1.70919751
],
[
-0.17740912,
0.52839397,
-1.08989723
],
[
0.95068821,
-2.87104391,
-0.86292727
],
[
0.28419443,
-0.56231222,
-1.46857484
],
[
0.00335713,
0.01918243,
1.32334962
],
[
-0.25805611,
0.29392422,
-0.08342041
],
[
-0.03438411,
0.93347231,
-0.7998573
],
[
0.2481199,
-0.19137726,
-0.22867182
],
[
-0.28639344,
0.49761232,
0.91611481
],
[
-0.17697462,
0.88582518,
0.62126136
],
[
-2.00649988,
0.59226418,
1.27164128
]
] |
[] | null | null | null | null | null | null | 6.839922
| 2.428959
| null |
CO_4384855732827934890011472
|
4384855732827934890011472544376408948041606146498852485182773926823648591907448726049713536683676393378915036180921155803323981527286102069647846889011725
|
8131191134965732020294851398335971705993476272483421588231181555680171365280439599140508773410600401449027909973155067902104116919345123689943503450919637
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5794939,
-1.1961772,
0.44331354
],
[
-1.2673067,
-0.64245459,
0.3292979
],
[
-1.04927096,
0.65854258,
0.71495389
],
[
-2.3230336,
1.47616798,
1.10017281
],
[
-3.8656557,
0.0778645,
0.90789947
],
[
-2.71899065,
-2.37553502,
0.22692691
],
[
-0.36199433,
-1.54306317,
0.02524685
],
[
-2.67829127,
2.54861344,
0.72216694
],
[
0.18911348,
1.24288417,
1.01444611
],
[
0.38033323,
2.76726142,
0.80440972
],
[
0.31969394,
3.6121364,
2.01131195
],
[
0.3026985,
5.06315917,
2.09479586
],
[
-0.00753047,
3.0504764,
3.33632248
],
[
0.07995307,
5.63181567,
3.7167226
],
[
0.65210931,
5.7136707,
1.31006485
],
[
-0.04273038,
3.91332756,
4.35376949
],
[
-0.23614993,
2.00409948,
3.49906552
],
[
-0.17746345,
3.61306574,
5.36209845
],
[
0.9702056,
0.51659571,
1.31943006
],
[
0.92589207,
2.96016761,
-0.1946505
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_2659",
"xxMD-CASSCF_dithiophene_val_state0_2659",
"xxMD-CASSCF_dithiophene_val_state2_2659",
"xxMD-DFT_dithiophene_val_2659"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002576629936541371966396
|
10025766299365413719663961155266417183546171570994533326603702512740013799104239131330426460441864024255085885312375050449845364406029509429426023072126494
| 2025-04-16T16:21:06
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,152.689115
|
[
[
-0.29345724,
-3.11082015,
-0.54705791
],
[
-1.13234233,
-0.74059308,
0.32654662
],
[
-1.50888886,
-0.17132546,
0.16404449
],
[
2.1860889,
-0.26458034,
-1.68179917
],
[
0.96266015,
-0.43552373,
0.49519596
],
[
0.22535988,
3.69503895,
0.13732486
],
[
-0.39283244,
0.03624195,
0.68557348
],
[
-0.45211536,
-0.58612762,
0.29987558
],
[
-0.28766728,
7.11616762,
2.95334248
],
[
-3.17331929,
-2.65685425,
1.44203548
],
[
-0.33745822,
4.32633535,
2.22526291
],
[
1.33145078,
-3.38160028,
-0.32175205
],
[
1.35366257,
4.36019298,
-2.3400647
],
[
-0.35044181,
-1.33655009,
-1.35766849
],
[
-1.65035273,
-1.3347353,
0.85235981
],
[
0.18114769,
-2.59201835,
1.39818786
],
[
-0.46770309,
-1.94490727,
0.37941516
],
[
-0.2366808,
1.27951998,
-1.20353051
],
[
2.23979995,
-2.49776168,
-2.65752965
],
[
1.81435434,
0.23335532,
-1.28157577
]
] |
[] | null | null | null | null | null | null | 7.710047
| 2.92843
| null |
CO_4623365365923216314501271
|
4623365365923216314501271354130451347383030267944216149858899791409151070193438461965481478685361489996901329733701981170075436329579339267538098274695055
|
1172372691619522911495923886326170655202841962566116198737222400451999928758973684080030974575806472873982477598426018127096176876107769245413292138289918
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.52006373,
-1.13529967,
0.31582764
],
[
-1.25926213,
-0.60451695,
0.21221544
],
[
-1.13444565,
0.67679108,
0.84369232
],
[
-2.36388242,
1.18744813,
1.38380051
],
[
-3.72720733,
0.06706823,
0.98144149
],
[
-2.76720852,
-2.33399054,
0.16541743
],
[
-0.43682326,
-1.07272657,
-0.35439698
],
[
-2.46601273,
2.26603257,
1.56216391
],
[
0.12658824,
1.27099761,
0.61138209
],
[
0.58336114,
2.61286495,
0.90910521
],
[
0.15522968,
3.47546714,
1.9911293
],
[
0.39525802,
5.03283032,
2.03913172
],
[
-0.36554787,
3.06168331,
3.35234327
],
[
0.20095164,
5.71223789,
3.75362843
],
[
1.1107956,
5.67317327,
1.38451678
],
[
-0.38861841,
4.10524377,
4.26521163
],
[
-0.6573071,
2.10087542,
3.60532326
],
[
-0.49940839,
3.78362725,
5.34628213
],
[
0.84735622,
0.833821,
0.07652818
],
[
1.27450951,
3.09465031,
0.30167281
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_1151",
"xxMD-CASSCF_dithiophene_val_state0_1151",
"xxMD-CASSCF_dithiophene_val_state2_1151",
"xxMD-DFT_dithiophene_val_1151"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002587580816578491570164
|
10025875808165784915701646961819634657966214627845111781669244043474975809179592498401747658874577276317759710065103891786906752895558871029183176682574581
| 2025-04-16T18:06:19
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,692.194044
|
[
[
-0.05954467,
2.12901409,
2.91655837
],
[
1.77250446,
-2.75415685,
0.65808946
],
[
-2.6725631,
-0.34456942,
-2.15904966
],
[
-1.93456685,
-2.599699,
0.12971907
],
[
2.91369646,
1.15018057,
3.94936155
],
[
-1.07586278,
0.17491681,
-3.97821308
],
[
0.00343216,
-1.2270907,
-1.13008537
],
[
-1.56752481,
1.50480884,
-1.57949738
],
[
0.45152838,
0.15572728,
-0.6550321
],
[
-0.60255136,
0.09693608,
-0.91021691
],
[
0.57767915,
-0.37805446,
2.59593294
],
[
0.97875218,
0.18180155,
0.7143382
],
[
0.34800834,
1.51985753,
-1.9590113
],
[
0.85833531,
-0.53558045,
0.58152301
],
[
-0.83265166,
0.9497821,
-0.79400399
],
[
-0.59380147,
-5.15766135,
-1.47464279
],
[
4.39171818,
4.13714675,
1.19090768
],
[
-3.09799889,
-0.29577463,
1.96455242
],
[
-2.95184311,
3.76045553,
5.73407205
],
[
0.06887611,
0.01494844,
-0.20948545
],
[
-1.77586334,
4.47153129,
2.64023963
],
[
1.09234095,
1.68933638,
0.41828613
],
[
3.72379513,
-4.50570297,
-6.4880584
],
[
-1.24507779,
-0.00408226,
-1.24748906
],
[
3.82423707,
-3.26726241,
-3.07523975
],
[
-2.5601275,
-0.84939289,
2.1349364
]
] |
[] | null | null | null | null | null | null | 8.732864
| 3.401408
| null |
CO_1086613621384356833525908
|
10866136213843568335259084020720352797016331870619248759889406000329136571461643020889086538310175155185560643140184618924410659421575369578305486487511046
|
12074740013138235994339708649114391435338503847293019574019431428927078093572985374337328136086640430149387904730759329018577230853051889456522665111812051
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.10551949,
0.24325245,
-3.12964126
],
[
0.46856324,
0.62634095,
-1.88750324
],
[
0.99444256,
1.89388637,
-1.5101584
],
[
0.77978821,
2.96296061,
-2.52832552
],
[
0.03324994,
2.60072262,
-3.76002959
],
[
-0.33471873,
1.2927854,
-4.01887464
],
[
-0.69379194,
-0.63466478,
-3.00505375
],
[
0.85800408,
-0.21980844,
-1.13896278
],
[
0.89879494,
3.98641019,
-2.17756684
],
[
-0.02390826,
3.4454021,
-4.41145968
],
[
-0.7575264,
1.17999952,
-5.12571075
],
[
1.70772396,
1.9319323,
-0.30112129
],
[
1.95077627,
1.00061124,
0.35958134
],
[
2.18748746,
3.25764379,
-0.12929936
],
[
1.44698612,
3.95721537,
0.20484339
],
[
3.43664866,
3.78137899,
-0.57090213
],
[
3.91955211,
4.88683278,
-0.06403816
],
[
4.27713245,
2.97173957,
-1.53473783
],
[
5.29956664,
5.28103964,
-0.40874097
],
[
3.41362608,
5.42366264,
0.7410867
],
[
5.5392882,
3.37441397,
-1.77883195
],
[
3.7907389,
1.97849559,
-1.87174322
],
[
6.08924378,
4.64114499,
-1.20153899
],
[
5.83283385,
5.98893094,
0.30916618
],
[
6.06966108,
2.67645242,
-2.19925885
],
[
7.13952451,
4.99852793,
-1.71222841
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_1490",
"xxMD-CASSCF_stilbene_val_state1_1490",
"xxMD-CASSCF_stilbene_val_state0_1490",
"xxMD-DFT_stilbene_val_1490"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002535563629555802314706
|
10025355636295558023147067451425597450530607349422697293423448377558981378270184793190892616354644313649179445578393070832204044890691818232061976276698511
| 2025-04-16T15:44:22
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,565.9367
|
[
[
0.3598339,
-2.31230611,
-2.80358062
],
[
-2.37065348,
0.45444048,
1.91352699
],
[
3.61974443,
0.49387543,
1.00094214
],
[
-0.81095375,
1.53853719,
-1.71602162
],
[
-1.33093619,
-3.16137549,
-1.93841069
],
[
5.18036925,
1.30865546,
2.1848054
],
[
-1.55129122,
-0.41444237,
-0.92016234
],
[
0.3120408,
1.91841331,
1.01491784
],
[
-0.34941136,
0.12595029,
0.7435453
],
[
-0.36852899,
1.27145803,
0.979592
],
[
-1.39997678,
0.3402741,
0.08492297
],
[
-1.62868969,
-0.45779152,
1.32219855
],
[
-0.77179774,
-1.36393599,
0.67297545
],
[
0.66830327,
-1.4578612,
-0.30726859
],
[
0.48958784,
-0.48023728,
-1.59146761
],
[
-0.83394175,
1.30678168,
0.83141421
],
[
2.33909441,
-2.98630902,
-0.17423671
],
[
-0.04826914,
-0.78958261,
0.91338616
],
[
-0.38276498,
3.48720389,
-5.60426294
],
[
1.39644328,
-0.85311139,
1.25173319
],
[
-0.72970193,
0.90966268,
0.99982493
],
[
-1.49827666,
0.67401273,
2.57253146
],
[
0.84781913,
-1.32788436,
-1.01441675
],
[
-1.09490866,
1.75642846,
-0.43733339
]
] |
[] | null | null | null | null | null | null | 6.611722
| 2.578058
| null |
CO_9966919653039154264475228
|
9966919653039154264475228571886371557779037787160085883161275211142719354195992065710406503282584467557459925462064345829291763439688418821984734174148569
|
7448355199434394233652664209264703595402971092487666527547187011682262556090808368308521948012610205777729159047350331914830770987636412468598561073577400
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.09927759,
3.14675197,
-1.87542166
],
[
-4.38511456,
2.11350218,
-2.7129816
],
[
-3.10784692,
1.85123439,
-2.33287495
],
[
-2.40708969,
2.61456437,
-1.23989986
],
[
-3.05010406,
3.73753388,
-0.67181748
],
[
-4.46830172,
3.91867608,
-0.99339714
],
[
-6.10439075,
3.44765919,
-1.95672757
],
[
-4.84653934,
1.34494545,
-3.43887923
],
[
-2.49383789,
1.1704232,
-2.95878751
],
[
-2.37846423,
4.21602297,
-0.00262463
],
[
-4.8008981,
4.79689571,
-0.48570392
],
[
0.50033696,
3.27480838,
-2.44985876
],
[
0.1541673,
4.49714663,
-3.08484735
],
[
1.05026282,
2.27157237,
-3.16361415
],
[
0.3396498,
4.65931211,
-4.43763622
],
[
-0.45735224,
5.1456251,
-2.53873772
],
[
1.30181717,
2.42257485,
-4.50120867
],
[
1.31194651,
1.3301345,
-2.75122288
],
[
1.0901068,
3.59963608,
-5.05632259
],
[
-0.21188667,
5.43867472,
-5.07518154
],
[
1.81570448,
1.61646943,
-5.11361607
],
[
1.5027011,
3.61915464,
-6.1941784
],
[
-1.07738027,
2.44747593,
-0.65118441
],
[
0.11825577,
2.63173963,
-1.04224577
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_906",
"xxMD-CASSCF_azobenzene_val_state1_906",
"xxMD-CASSCF_azobenzene_val_state0_906",
"xxMD-DFT_azobenzene_val_906"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002648754952998231078191
|
10026487549529982310781912908063254720755049564588911347283070974902138587719085684527686422114473411380565057026486427145551453228657704997947066031854059
| 2025-04-16T18:49:27
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,694.870728
|
[
[
-0.46749818,
1.79262588,
0.691607
],
[
1.01650968,
0.4466082,
-0.97105586
],
[
1.46053629,
0.65631516,
-2.19133531
],
[
-2.72457107,
-5.59220082,
-2.6471788
],
[
-1.40112955,
-2.85022614,
4.60409832
],
[
0.85358734,
0.50030405,
-2.79343666
],
[
0.88467198,
1.07866496,
0.81269128
],
[
-0.74473243,
-1.73637938,
1.46470174
],
[
1.47436817,
4.44715965,
1.80902812
],
[
0.37223436,
1.23492597,
-2.41840752
],
[
-0.1931158,
-0.04532434,
0.40849852
],
[
-0.1918873,
1.06210441,
4.03803168
],
[
0.99312192,
1.74762154,
-1.43321251
],
[
-6.49686115,
-3.71628248,
2.96286749
],
[
-0.363448,
-1.38666183,
-0.40279771
],
[
3.94570436,
1.88343589,
-4.24379767
],
[
-0.3989778,
0.09685177,
1.41594556
],
[
0.82697567,
-1.09102795,
2.15690988
],
[
-0.77137905,
2.17144584,
0.33111435
],
[
0.82626123,
-1.26669729,
-1.92194846
],
[
0.42307731,
0.64450693,
-1.51518151
],
[
-1.09690536,
0.0945465,
0.16002096
],
[
3.49385845,
2.78636256,
-0.86434187
],
[
-0.08920473,
-0.59691359,
-0.34206836
],
[
0.03964614,
-0.62867938,
-0.62890962
],
[
-1.65615646,
-1.71550405,
1.50483144
]
] |
[] | null | null | null | null | null | null | 8.049754
| 2.944496
| null |
CO_1049048943570471642374404
|
10490489435704716423744043903360068529196743413092943254510889705400102567729921678974796803573782461649379908854377429229347155079556330182464684399324149
|
11676546122069958762890483684012156475389591853103836325417980564930206804447055222426690850540510952319462360910516279408485120079243299617516681613500904
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.12035758,
0.45189789,
-3.2139585
],
[
0.20576083,
0.81805657,
-1.84165178
],
[
0.88577237,
1.96340668,
-1.36428727
],
[
1.27889952,
2.98334976,
-2.31550858
],
[
1.14267527,
2.74364469,
-3.70464134
],
[
0.58062585,
1.46875319,
-4.05735559
],
[
-0.43530598,
-0.43818252,
-3.63837457
],
[
-0.188595,
0.23188706,
-1.08601872
],
[
1.45752416,
3.91078449,
-2.04439332
],
[
1.34532811,
3.60442035,
-4.23081551
],
[
0.54246523,
1.28508051,
-5.14680495
],
[
1.39236856,
2.10750611,
-0.03415035
],
[
0.82442031,
1.44944256,
0.77838003
],
[
2.3654665,
3.0950481,
0.44032178
],
[
2.28420193,
3.61335516,
1.43660089
],
[
3.4382443,
3.47953126,
-0.22138584
],
[
4.14992311,
4.64938471,
0.12945134
],
[
3.79507958,
2.80271786,
-1.45249593
],
[
5.14544043,
5.09392366,
-0.74207562
],
[
3.84794957,
5.23439205,
1.10378519
],
[
4.62344234,
3.38984128,
-2.32693179
],
[
3.69995355,
1.72670588,
-1.58033548
],
[
5.17778421,
4.61227781,
-2.04355132
],
[
5.67625837,
6.02302956,
-0.45934503
],
[
4.8741265,
2.95509267,
-3.26711109
],
[
5.8867447,
5.21670111,
-2.79318321
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_4348",
"xxMD-CASSCF_stilbene_val_state1_4348",
"xxMD-CASSCF_stilbene_val_state0_4348",
"xxMD-DFT_stilbene_val_4347"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002774073179774104207438
|
1002774073179774104207438174427954654713817829386787099642395411851647946424115755372783395455391339449733769784597629589459720057153265969419984125309423
| 2025-04-16T17:52:43
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,150.58268
|
[
[
1.07294337,
5.16237831,
0.13607863
],
[
-3.82693203,
4.27709352,
1.42376159
],
[
-1.72312569,
2.05130322,
-0.99171952
],
[
2.27472007,
0.48142406,
-2.11894923
],
[
1.28749275,
-1.113086,
-0.4178839
],
[
-1.76895885,
-4.07093233,
-0.44632001
],
[
4.1355475,
-3.23136558,
-0.0573563
],
[
-0.11004424,
-2.96458595,
2.02788652
],
[
1.91766775,
1.69320722,
0.30047143
],
[
1.21316994,
-4.20280819,
1.86100001
],
[
1.29292623,
2.85483781,
-2.22833324
],
[
-1.045278,
-3.64631419,
-2.84968555
],
[
0.18569008,
-0.09405114,
1.51266869
],
[
0.26188809,
-1.26296066,
1.16479835
],
[
-0.3724732,
0.6740946,
1.63375652
],
[
0.07579088,
2.15669766,
-0.1114346
],
[
-0.4742632,
-0.73923275,
-0.15263917
],
[
0.07146347,
-0.05157964,
-0.77076562
],
[
-3.08588987,
-0.01495751,
0.81681457
],
[
-1.38003758,
2.03004937,
-0.73403316
]
] |
[] | null | null | null | null | null | null | 5.913209
| 3.140931
| null |
CO_3694190763019188201598026
|
3694190763019188201598026818309792966777401329782310224941140890563388719332372666837372575571012024321084012551042790756051617119014113204259447804506676
|
982282527199884442119580101373153361176168778537159008030790934958269828608611006479994579107928208380217962965775668163858879240078358486955659884379303
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.50859657,
-1.37408289,
0.52251256
],
[
-1.25511031,
-0.85147486,
0.52630724
],
[
-1.14753586,
0.58062143,
0.78812015
],
[
-2.47447495,
1.25114274,
0.88065204
],
[
-3.79588561,
0.01855507,
0.68825982
],
[
-2.5366081,
-2.34666328,
0.30584514
],
[
-0.40115966,
-1.31310833,
0.67472875
],
[
-2.57232781,
2.38983477,
0.41010858
],
[
0.04820704,
1.40198969,
0.91599684
],
[
-0.07685488,
2.89249161,
0.89093481
],
[
0.18627883,
3.659187,
2.10671072
],
[
0.47860443,
5.10037617,
2.18048757
],
[
0.09244983,
3.08893473,
3.39180476
],
[
0.21786269,
5.76338323,
3.75967684
],
[
0.7202073,
5.51130366,
1.16243349
],
[
0.0586301,
3.93748859,
4.4418173
],
[
0.15659889,
2.03845784,
3.58122158
],
[
-0.04467785,
3.8368985,
5.53267369
],
[
1.21021856,
1.06449527,
0.97911565
],
[
-0.543035,
3.04444032,
-0.04002335
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_3465",
"xxMD-CASSCF_dithiophene_val_state0_3465",
"xxMD-CASSCF_dithiophene_val_state2_3465",
"xxMD-DFT_dithiophene_val_3465"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002717357267473463057213
|
10027173572674734630572131556182152607747995462204920090901374293996398812562338482891472817594560045154258091448794737657797610586465295823557075474172716
| 2025-04-17T18:48:22
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,695.344544
|
[
[
-2.45942939,
-1.0672525,
-4.45399593
],
[
2.3947344,
3.93622162,
2.4154315
],
[
-0.0746888,
-3.31092718,
-1.33169485
],
[
-1.08544463,
-0.44674054,
-2.73995361
],
[
-0.88962474,
1.846739,
0.7739391
],
[
2.25907936,
-1.55136422,
2.17647856
],
[
1.14580131,
2.35059154,
1.39911788
],
[
-0.17250801,
-0.54728688,
0.71845029
],
[
0.53263006,
-0.28059539,
0.8396396
],
[
-0.18275304,
-0.72548648,
0.7845886
],
[
-0.82145171,
-0.30995644,
-1.58632352
],
[
0.01900211,
-1.4098567,
1.5577003
],
[
-0.53062109,
1.22363507,
-0.11122603
],
[
0.5872608,
1.44315741,
-3.54969868
],
[
-0.0625311,
0.12266343,
3.23840114
],
[
-0.71149085,
-0.78929748,
1.0728197
],
[
1.36945123,
-0.81553147,
-2.28018403
],
[
0.36920567,
-0.08930617,
-1.87889896
],
[
-1.7642345,
0.19137847,
0.31435417
],
[
-0.39702319,
-0.07040243,
0.31518679
],
[
-0.04022032,
-1.97970702,
-0.59085124
],
[
0.37215321,
0.13076851,
0.02155766
],
[
0.24500053,
1.66522703,
0.77965126
],
[
1.22914461,
0.88737289,
0.78030157
],
[
-0.22105047,
0.20545689,
1.19026842
],
[
-1.10594013,
-0.58473631,
0.16616539
]
] |
[] | null | null | null | null | null | null | 5.202202
| 2.232656
| null |
CO_4824369831123443152037978
|
4824369831123443152037978514606099712099918677649654466957871890829300924769010346731688466724770757885710051534851671261484417524578554624369747844465236
|
4379665824359125199832931775265050389489575792198333814324643827294975219342854445134001604104598139855446773163147652223110314366632271575925609996549017
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.12045134,
0.35893743,
-3.1277013
],
[
0.31210389,
0.56835897,
-1.89614592
],
[
0.93159704,
1.97472742,
-1.50726827
],
[
1.13305787,
2.88116459,
-2.52488363
],
[
0.76632174,
2.50365554,
-3.88534345
],
[
-0.05566684,
1.42848747,
-4.13772937
],
[
-0.59195185,
-0.66878349,
-3.54173764
],
[
0.38824986,
-0.19420032,
-1.1583875
],
[
1.44058218,
3.92434715,
-2.47985025
],
[
0.97383686,
3.24772384,
-4.69963783
],
[
-0.26383217,
1.18049737,
-5.12968106
],
[
1.39610692,
2.1590389,
-0.16684672
],
[
0.98519102,
1.37202127,
0.52024415
],
[
2.32329948,
2.97095499,
0.44996741
],
[
1.94453717,
3.45210189,
1.27731204
],
[
3.46859535,
3.6965085,
-0.22191948
],
[
4.13122815,
4.88670079,
0.18039421
],
[
3.98309645,
3.00545842,
-1.31405438
],
[
5.27425739,
5.24325697,
-0.61710226
],
[
3.82091696,
5.59356636,
0.93088635
],
[
5.01404734,
3.48173293,
-2.15701439
],
[
3.43151339,
2.11286525,
-1.62046787
],
[
5.77008671,
4.54598186,
-1.74100351
],
[
5.46684999,
6.28908107,
-0.60881027
],
[
5.23938391,
2.98302181,
-3.139753
],
[
6.67325072,
4.97608114,
-2.24896728
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_2971",
"xxMD-CASSCF_stilbene_val_state1_2971",
"xxMD-CASSCF_stilbene_val_state0_2971",
"xxMD-DFT_stilbene_val_2970"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002799373697612213093622
|
10027993736976122130936223284451549213335911557834556470668675446932534354548911827055337796455217631161498386041501200589983143410126948243981505970473751
| 2025-04-16T16:07:26
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,694.640333
|
[
[
0.52752659,
2.05743887,
-0.30110009
],
[
0.86046465,
-1.00603667,
-0.69615034
],
[
0.97951602,
1.34480867,
-2.68170085
],
[
1.71564569,
-1.11345204,
0.96305371
],
[
0.67065992,
3.3445752,
1.57909661
],
[
0.62050393,
-0.92233288,
0.10186588
],
[
-0.32911333,
-0.3829355,
0.65166531
],
[
-0.42381364,
-0.14498257,
1.06141836
],
[
-1.55630039,
-0.34632652,
-1.04108471
],
[
-0.82162975,
-1.63061471,
1.07025074
],
[
-0.83694,
-0.72448861,
-1.15249093
],
[
0.28856302,
0.35950691,
-2.2918644
],
[
-0.59430606,
0.33902838,
1.85523543
],
[
-2.38834667,
1.37651262,
2.221104
],
[
0.22713166,
-1.3126401,
1.30967568
],
[
0.06597279,
-0.59477883,
-2.99324777
],
[
-0.47671335,
-2.87763393,
3.13570657
],
[
-0.83615218,
-0.68228685,
-1.79608133
],
[
0.51460954,
0.12115461,
-1.44979089
],
[
0.39967265,
0.58580203,
-1.6099741
],
[
-0.2928928,
-4.32963661,
-2.83579878
],
[
0.18558913,
0.38822057,
1.11732822
],
[
-0.50186746,
3.35591273,
3.16984125
],
[
-0.27859629,
-0.20960972,
-0.50041688
],
[
-0.46561032,
1.3944066,
2.72625585
],
[
2.7562857,
1.63801834,
-1.64843135
]
] |
[] | null | null | null | null | null | null | 5.183946
| 2.39697
| null |
CO_6768041487259151510904610
|
6768041487259151510904610328323237048185384066049199318014454583401064284752625742028064465200824806500322074490126008671180978122534963462184862287681568
|
30520163788477798531074306735794998548586127555633216830538568723789733670864653815772911396197083598626889573791269697925546125993463731760067700554167
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2273265,
0.43688103,
-3.20938747
],
[
0.11798397,
0.64453716,
-1.85198825
],
[
0.85288599,
1.76860993,
-1.39957072
],
[
1.10042707,
2.78678361,
-2.42972245
],
[
0.86503006,
2.52663263,
-3.80246478
],
[
0.09865794,
1.44181283,
-4.14319126
],
[
-0.60324688,
-0.47224024,
-3.6562525
],
[
0.14437514,
-0.28829993,
-1.31722673
],
[
1.86377278,
3.53898547,
-2.05202773
],
[
1.26041671,
3.31891458,
-4.5503512
],
[
0.06979842,
1.31161776,
-5.19219008
],
[
1.44256185,
2.04663407,
-0.06800537
],
[
0.88643913,
1.45576069,
0.61168946
],
[
2.38563543,
3.01629791,
0.26755275
],
[
2.02466658,
3.72205876,
1.04295212
],
[
3.54105082,
3.65618664,
-0.26602756
],
[
4.09510664,
4.95600042,
0.06562456
],
[
4.06836241,
2.96951016,
-1.36404555
],
[
5.2955313,
5.27972622,
-0.51418025
],
[
3.7752689,
5.2459087,
1.12107911
],
[
4.96093581,
3.58615557,
-2.22157137
],
[
3.59390175,
2.06839649,
-1.81386355
],
[
5.66000427,
4.5998596,
-1.75245208
],
[
5.92004421,
6.07975928,
-0.08974456
],
[
5.18092362,
3.08146048,
-3.30000897
],
[
6.23428353,
5.07937088,
-2.43239056
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_4548",
"xxMD-CASSCF_stilbene_val_state1_4548",
"xxMD-CASSCF_stilbene_val_state0_4548",
"xxMD-DFT_stilbene_val_4547"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002894830253973836096384
|
10028948302539738360963847162539105741741954156116538160383798726838294472806774996147407692775524072965665968776264996928952552170963221749844086765931765
| 2025-04-16T18:44:19
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,151.715408
|
[
[
2.48915761,
5.68364928,
1.26202535
],
[
0.07445833,
-2.33862063,
-0.95263509
],
[
-5.83372482,
-3.18376109,
3.03696887
],
[
1.39335657,
-0.72618646,
-1.95755535
],
[
1.77627009,
-0.3746762,
0.57220663
],
[
-0.13720883,
-1.50823845,
-0.41315965
],
[
-1.31833431,
1.33541511,
0.20227395
],
[
-0.3860913,
-0.14918598,
0.02134102
],
[
-1.42095934,
7.23424568,
1.50167689
],
[
-1.91530189,
-6.34448522,
3.99576057
],
[
1.72647396,
1.21211983,
-0.28744353
],
[
-0.48369278,
-1.36387048,
-1.74392627
],
[
0.49192637,
3.45504547,
3.49536114
],
[
-0.40803867,
-1.22249862,
1.03680124
],
[
-1.45170112,
-1.69237879,
1.97330078
],
[
0.27106597,
-1.28789887,
-2.63184365
],
[
-0.46896573,
-1.10350412,
-0.86960111
],
[
0.27932307,
1.34064731,
-0.99154719
],
[
2.8303638,
-1.26736096,
-3.29974217
],
[
2.49848151,
2.29878238,
-3.96557115
]
] |
[] | null | null | null | null | null | null | 7.738668
| 3.477102
| null |
CO_6409864949647590596395664
|
6409864949647590596395664342061201927633635290292197161303761472571915176436696438234137740803034576712344155603065173967275439002049952755500751273780540
|
6306149703905347628571540031092436402298758916786397167917034872727912881346778447085822067056906807253363299170827707724506013424680175966060523039404859
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.57816414,
-1.28290997,
0.42875219
],
[
-1.266514,
-0.72874665,
0.49687418
],
[
-0.99797335,
0.71448133,
0.84047221
],
[
-2.25982021,
1.2144138,
1.35137438
],
[
-3.72528764,
0.17658705,
0.90291672
],
[
-3.09643823,
-2.12976438,
0.10589298
],
[
-0.38573713,
-1.44879496,
0.28140476
],
[
-2.39697833,
2.24750692,
1.66218504
],
[
0.2399852,
1.33843649,
0.67387379
],
[
0.36113217,
2.83441314,
0.79220915
],
[
0.01823119,
3.6099569,
1.96654618
],
[
0.48210928,
4.99680148,
2.0941262
],
[
-0.36418997,
3.02272468,
3.21361725
],
[
0.21141435,
5.62695369,
3.72793774
],
[
1.00388249,
5.6795368,
1.27113505
],
[
-0.35578979,
3.91547227,
4.33562427
],
[
-0.41020201,
2.01795873,
3.56530233
],
[
-0.54801282,
3.51936467,
5.37192274
],
[
0.61747352,
0.85484334,
-0.11551356
],
[
0.62695274,
3.41338501,
0.04222266
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_2369",
"xxMD-CASSCF_dithiophene_val_state0_2369",
"xxMD-CASSCF_dithiophene_val_state2_2369",
"xxMD-DFT_dithiophene_val_2369"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002832646158851117030018
|
10028326461588511170300187587722171006932271517957869156023874570961242712335037869337643512456775594971940703851099452307604188872423547351886624345814791
| 2025-04-16T16:07:11
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,152.58426
|
[
[
0.89311094,
-0.21279875,
0.77274756
],
[
0.91811915,
0.03737807,
-0.47356749
],
[
-4.36276524,
1.42476644,
0.55672984
],
[
6.2262872,
-1.68812144,
-0.76900606
],
[
0.07058491,
-0.44228697,
-0.53292136
],
[
-0.5786554,
-1.07564087,
-0.61955395
],
[
-1.07799152,
0.42569622,
0.31040219
],
[
-0.49927455,
1.96023697,
0.77814328
],
[
-1.34475539,
-0.14059375,
0.65157432
],
[
1.31492869,
-0.71242748,
-1.49747479
],
[
-0.21587108,
4.16831483,
0.75917091
],
[
-2.42355603,
-3.95079783,
3.64811141
],
[
1.68276307,
-1.81850876,
-2.8921082
],
[
-0.4859763,
-3.9535448,
-1.36661414
],
[
1.69535521,
2.18425003,
-3.1105336
],
[
-0.75844864,
2.25686802,
2.35717562
],
[
-0.38817116,
0.24937265,
-0.45124405
],
[
-0.01158209,
1.30793076,
1.73210455
],
[
-0.49948792,
0.58237594,
-0.12125371
],
[
-0.15141096,
-0.61456698,
0.25853906
]
] |
[] | null | null | null | null | null | null | 6.496751
| 2.617628
| null |
CO_1095047430226903759181666
|
10950474302269037591816667147578590469002168120697506787645547478459126965818395384887352885447539105698513496512421679510579911597673029987384446331110253
|
11391778447983725909085802825869957657275838412294327514113650876017630815234145023288141426833734436897278978249217907466927330784076102638212462052671522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.55431698,
-1.12509334,
0.30963476
],
[
-1.26664744,
-0.65403844,
0.28518107
],
[
-1.05970504,
0.68924971,
0.71789594
],
[
-2.55748216,
1.23192065,
1.06561692
],
[
-3.74124702,
-0.02261949,
1.02997947
],
[
-2.79916955,
-2.14841372,
0.27921488
],
[
-0.38778744,
-1.26275345,
-0.06342932
],
[
-2.6564514,
1.98211398,
1.7763801
],
[
0.2231318,
1.41231461,
0.5472517
],
[
0.55039355,
2.67119494,
0.98635947
],
[
0.15816948,
3.47594798,
2.08100412
],
[
0.53880259,
4.88174977,
2.11862655
],
[
-0.44690223,
3.11318039,
3.35025955
],
[
0.2240024,
5.79692754,
3.76700479
],
[
0.92006331,
5.44951216,
1.39482289
],
[
-0.3573672,
4.05069904,
4.2501031
],
[
-0.59786556,
2.07849437,
3.67792902
],
[
-0.71082925,
3.65028274,
5.16934808
],
[
0.97398977,
0.83652984,
-0.02853452
],
[
1.38348659,
3.16243108,
0.44232328
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_4737",
"xxMD-CASSCF_dithiophene_val_state0_4737",
"xxMD-CASSCF_dithiophene_val_state2_4737",
"xxMD-DFT_dithiophene_val_4737"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002935970660655626085484
|
10029359706606556260854846793487166290118036551811076175468994954964006644752570444076825604758450673688992356494987853396244068435380547409874522401110774
| 2025-04-17T17:45:49
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,151.976492
|
[
[
-0.09486549,
1.68028319,
0.80441696
],
[
3.13085271,
-0.1016185,
-1.04165978
],
[
-6.2213116,
-3.28625947,
1.84803772
],
[
2.80169711,
-2.18498583,
-1.33125998
],
[
1.03052476,
-0.56726917,
-0.03023762
],
[
-0.87528776,
-0.57566861,
-0.13337122
],
[
-3.11650748,
2.36509318,
1.14420586
],
[
-0.71089407,
0.43949353,
0.0773032
],
[
1.55612516,
6.84318259,
0.68654398
],
[
3.08147371,
-2.80461408,
1.29778318
],
[
-3.2818143,
2.14338538,
-0.91870583
],
[
0.20985597,
-2.46805576,
2.21066725
],
[
0.84919514,
-0.0262865,
-0.12006197
],
[
0.01374878,
1.16343032,
-0.11835451
],
[
0.14173363,
0.47295996,
-1.10546339
],
[
0.02051532,
0.35673575,
0.25621938
],
[
-0.66549086,
-0.5992342,
-0.12626968
],
[
-0.49775775,
-0.12465278,
1.31511596
],
[
2.75813687,
-1.42028814,
-2.56744696
],
[
-0.13265525,
-1.27724672,
-2.13322028
]
] |
[] | null | null | null | null | null | null | 7.274576
| 2.732798
| null |
CO_8925010444596867092584443
|
8925010444596867092584443101638752191074033925653911733940707884770272608505893242899850002293845556277582724655106407729787068606165212785198350830212785
|
2322454019857935562084744490628035490786394020100654275378713790288805599639099203724929221056225313000958044435134131715861155399102950794334302720357951
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.46379593,
-1.23788734,
0.41688893
],
[
-1.23148332,
-0.70453972,
0.45640672
],
[
-1.13570904,
0.76477848,
0.80501992
],
[
-2.43924033,
1.27277883,
1.19666273
],
[
-3.74595286,
0.0546913,
0.92736069
],
[
-2.64789188,
-2.26180495,
0.20366103
],
[
-0.21207099,
-1.40940243,
0.11506809
],
[
-2.54858352,
2.29105392,
1.50420171
],
[
0.0165987,
1.43640271,
0.67516624
],
[
0.29898693,
2.85039844,
0.86778366
],
[
0.39053165,
3.53217351,
2.12956742
],
[
0.61840713,
4.96275493,
2.08531388
],
[
-0.25821688,
3.07372379,
3.31163183
],
[
0.17605723,
5.60332263,
3.70522245
],
[
1.46820658,
5.45028073,
1.66756334
],
[
-0.46331327,
4.05099127,
4.20038638
],
[
-0.35369947,
2.03338185,
3.5364543
],
[
-0.9837596,
4.00601388,
5.10799885
],
[
0.63930522,
0.91028607,
0.0878514
],
[
1.18845628,
3.38544476,
0.48549894
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_1716",
"xxMD-CASSCF_dithiophene_val_state0_1716",
"xxMD-CASSCF_dithiophene_val_state2_1716",
"xxMD-DFT_dithiophene_val_1716"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003044900631270601103229
|
10030449006312706011032292905689689775205999906744385499088930581406961266286114175690416559911088483831112589973386059731867148733699602875553742898233956
| 2025-04-16T17:54:59
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,151.54701
|
[
[
1.05531063,
1.92513414,
0.1052577
],
[
-1.19391703,
-1.15018511,
0.40385772
],
[
-0.72310304,
1.29162911,
1.16063149
],
[
-0.54861032,
2.42970322,
-0.11173201
],
[
1.72691535,
1.56394406,
0.20591135
],
[
-0.3491274,
-2.79932385,
-0.16481045
],
[
0.24221488,
-0.62771894,
-0.46544438
],
[
0.75447243,
-2.72042602,
-0.55824371
],
[
2.24523702,
5.91148009,
1.15329803
],
[
-2.79810328,
-4.24832019,
-1.06827908
],
[
1.19715666,
2.97453811,
-3.17720519
],
[
0.45862142,
-5.3815051,
0.96653734
],
[
-1.57754993,
1.32990537,
5.03499804
],
[
-1.74148011,
-1.37311989,
2.33773909
],
[
0.03226681,
0.0985387,
-1.12211202
],
[
1.95522581,
-0.08599619,
-6.72080728
],
[
1.11496507,
2.57409844,
-1.1707819
],
[
-1.15512918,
-0.21236322,
3.65837234
],
[
-0.17366078,
-0.47032453,
-0.95437666
],
[
-0.51392233,
-1.0395232,
0.51460164
]
] |
[] | null | null | null | null | null | null | 6.999968
| 3.239253
| null |
CO_3334149363471909866030743
|
3334149363471909866030743970565614529211517982411162171809239395097896643841198655949123961218977405991582757203919735276875468148005603746628926828107200
|
3596752364492678256254771919351532048136057123573642783997026341345677133048958041065539472445600613206806974301252055147923860087495279169940184695115554
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4402809,
-1.24404829,
0.51404201
],
[
-1.20772378,
-0.65104826,
0.51309707
],
[
-1.21890415,
0.74930564,
0.70949615
],
[
-2.52475356,
1.21250557,
0.95622346
],
[
-3.81591248,
-0.13014779,
0.75758671
],
[
-2.68419916,
-2.22198854,
0.67082429
],
[
-0.26716181,
-1.1561647,
0.62687968
],
[
-2.86706324,
2.3320539,
1.15460934
],
[
0.07743395,
1.3988038,
0.70962529
],
[
0.57768154,
2.85097712,
1.03885187
],
[
0.01255257,
3.6538992,
2.1235242
],
[
0.18720333,
5.17649508,
2.10305413
],
[
-0.30360544,
3.03515008,
3.33581661
],
[
0.41591573,
5.71018902,
3.73110289
],
[
0.772837,
5.73293431,
1.40902835
],
[
-0.23692744,
3.99273251,
4.4304974
],
[
-0.68347633,
1.9338124,
3.60357336
],
[
-0.62695593,
4.07800766,
5.34858527
],
[
0.96281936,
0.80198886,
0.5249993
],
[
1.43626549,
3.31565265,
0.48796134
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_4332",
"xxMD-CASSCF_dithiophene_val_state0_4332",
"xxMD-CASSCF_dithiophene_val_state2_4332",
"xxMD-DFT_dithiophene_val_4332"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003036701402068592301482
|
10030367014020685923014820102123796574800528390611227762001667357177659231632065037955255335746485620662864297603723716349979835357394074290426753257702912
| 2025-04-16T18:35:23
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,260.115011
|
[
[
4.26634221,
4.37273926,
-3.10074655
],
[
0.68175349,
0.06186407,
2.90838221
],
[
0.31236813,
-5.68318252,
-2.76442889
],
[
-2.61610287,
-0.65419427,
1.31836833
],
[
0.2786627,
3.36236321,
0.27900125
],
[
0.85660975,
-1.6815178,
0.37175963
],
[
-1.93789396,
-0.88047246,
0.87522668
],
[
-1.35019017,
0.89949515,
-0.28296351
],
[
-0.49109101,
0.2232699,
0.4047828
]
] |
[] | null | null | null | null | null | null | 6.85107
| 3.233306
| null |
CO_1176339692826750418949806
|
11763396928267504189498065234272564861484332978597550306768862455721030694850012824061319264794076235594814974617982285046396932734548505986986985202375787
|
3413674263400296542352155124099595803161184100813791395709960113615172626894441004570802534283918673140958844962489262914103780813738808412541509387830368
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.79753904,
-0.39870835,
0.21488327
],
[
-1.42745728,
-0.67407918,
-0.31086516
],
[
-0.38422121,
0.07678486,
0.336915
],
[
-3.03067391,
0.83341902,
0.07654366
],
[
-0.10849662,
1.30574366,
0.08217369
],
[
-1.2609521,
-1.70554816,
-0.41886361
],
[
-3.10447292,
-1.17556723,
0.85648306
],
[
0.53805397,
-0.48658909,
0.72948267
],
[
-0.62202367,
1.67873263,
-0.66017872
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_5172",
"xxMD-CASSCF_malonaldehyde_val_state1_5172",
"xxMD-CASSCF_malonaldehyde_val_state0_5172",
"xxMD-DFT_malonaldehyde_val_5172"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003055496500739288886453
|
10030554965007392888864534477628260092407154347294809576798698904704345499468112786511970279277991476207555972717821434077985896985855231366035444881435489
| 2025-04-16T17:19:41
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,694.674694
|
[
[
0.60759498,
-0.54756564,
2.27867811
],
[
3.07180776,
1.18871199,
-0.73045342
],
[
-2.03713484,
-1.39635967,
-3.29747301
],
[
0.36786284,
0.46989492,
4.20212529
],
[
0.39458607,
4.14671034,
-1.51840552
],
[
-1.3399154,
-2.94674257,
-2.07777717
],
[
-0.43857449,
1.12730722,
-0.12864521
],
[
-0.11886527,
1.11284073,
-1.75848272
],
[
-1.70477914,
-2.275427,
0.01659784
],
[
-0.17564276,
-2.15790112,
0.57655138
],
[
0.01657875,
0.43204178,
1.3095437
],
[
0.4388754,
1.0463941,
1.98103266
],
[
0.64126592,
0.93831042,
-0.5233697
],
[
-0.02650555,
-1.68961364,
-0.45955256
],
[
-0.19945688,
-0.19657828,
-0.86257884
],
[
-0.08794911,
1.41597426,
-2.38721961
],
[
1.58083276,
-0.11691495,
-4.67955196
],
[
2.74676366,
-1.59744997,
0.98477281
],
[
-2.17667959,
-6.39580109,
-1.81102932
],
[
-0.65650784,
1.07621627,
5.62615322
],
[
-3.88953965,
-0.32112559,
2.40478877
],
[
-0.54836521,
0.29992053,
0.31823864
],
[
-0.59082467,
5.3816399,
2.8133322
],
[
1.94842348,
3.20232244,
1.77916458
],
[
0.78805604,
-1.73566785,
-3.11312822
],
[
1.41543412,
-0.48091845,
-0.90849176
]
] |
[] | null | null | null | null | null | null | 6.994572
| 3.197516
| null |
CO_5741258983287096752766381
|
5741258983287096752766381841007926491216019926718476606306663234293473119476056395037490303117082088544877325667577377417008251187580014247557359591046257
|
5530841791164750225922435669881290088230680771803546275296718423282434793058106788872710898979089050897648423890676513009822207862158131349811454173606594
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.20063165,
0.43256743,
-3.06616468
],
[
-0.01400536,
0.81000843,
-1.67252166
],
[
0.93263711,
1.97424401,
-1.41748204
],
[
1.28941979,
2.82434572,
-2.61346919
],
[
0.92528018,
2.41998514,
-3.85382392
],
[
0.25298237,
1.27037516,
-4.0897023
],
[
-0.46535288,
-0.63602109,
-3.25379005
],
[
-0.18333915,
0.11532928,
-0.76335871
],
[
1.91704491,
3.82178647,
-2.50718405
],
[
1.09927135,
3.27991477,
-4.61426522
],
[
0.12228912,
0.92247057,
-5.16071491
],
[
1.36622755,
2.09921476,
-0.06605637
],
[
0.75320753,
1.47939712,
0.65206358
],
[
2.3659064,
2.92043802,
0.43198317
],
[
2.49522771,
3.04412993,
1.53535574
],
[
3.46540639,
3.48087246,
-0.36879791
],
[
4.14425988,
4.58874999,
0.17783644
],
[
3.837015,
3.17638543,
-1.74030125
],
[
5.11813704,
5.3581248,
-0.51731623
],
[
4.17636337,
4.56137307,
1.15468816
],
[
5.08023266,
3.66774267,
-2.2810311
],
[
3.51411664,
2.27166939,
-2.26044214
],
[
5.65278155,
4.72142049,
-1.69975452
],
[
5.63610999,
6.06019955,
-0.03707213
],
[
5.50072151,
3.42632556,
-3.16528058
],
[
6.27617694,
5.45108505,
-2.16861428
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_515",
"xxMD-CASSCF_stilbene_val_state1_515",
"xxMD-CASSCF_stilbene_val_state0_515",
"xxMD-DFT_stilbene_val_515"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003023785683670475355439
|
10030237856836704753554395149642448254702784298011563394817023948722212432889300124546102854415844390506432287051734044554932773932617248351244854427728596
| 2025-04-16T18:32:22
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,695.454735
|
[
[
-1.44311092,
1.04247689,
-0.4251957
],
[
1.47289595,
1.38570039,
-0.02612431
],
[
1.82169197,
-2.03948888,
-0.52095621
],
[
-1.93353379,
-1.51558617,
2.31969802
],
[
0.595517,
3.19318633,
-1.57603257
],
[
0.06943643,
-3.81367712,
1.67656158
],
[
1.16394133,
0.82122618,
0.43413745
],
[
-0.64488193,
1.65411878,
-1.72497377
],
[
-0.54508699,
-1.25016565,
-0.29011668
],
[
0.13912971,
-0.63057781,
0.64782584
],
[
-0.67963536,
0.07803962,
-1.37264521
],
[
-2.8805589,
-1.44170569,
0.2731603
],
[
-0.75676792,
0.28501565,
0.13615814
],
[
-2.07418829,
0.13998606,
4.48732131
],
[
0.16613944,
-1.92621796,
-2.37139917
],
[
5.01558242,
3.41105981,
-2.04336019
],
[
-3.46366701,
-1.68062973,
0.18704677
],
[
-1.34820786,
-0.48808961,
3.28822713
],
[
3.28608517,
0.9625481,
-3.07232409
],
[
0.39402636,
0.68239672,
1.13385412
],
[
0.92194879,
1.53489643,
0.10510775
],
[
-0.14206111,
-0.43805176,
-0.80299364
],
[
0.30664789,
0.31415158,
-0.64089398
],
[
0.06423021,
0.74368235,
0.94952953
],
[
0.70924385,
-0.38801219,
-1.20631903
],
[
-0.20267522,
-0.64558926,
0.4339006
]
] |
[] | null | null | null | null | null | null | 6.400525
| 2.478493
| null |
CO_2790998608962811950695476
|
2790998608962811950695476412213028192815561686305232519071433313616726947946365124740962076105430941692590340535529133073620950658916865811455651987779485
|
9653689243189238152754868669450150454894862057516718553588834964362686260277088523260983998434136467436105862627803091259202896742867355213705140702931755
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.11145738,
0.36241848,
-2.98900095
],
[
0.2973802,
0.67873316,
-1.69016242
],
[
0.90694859,
2.04424096,
-1.52346195
],
[
1.26027212,
2.94822676,
-2.6253073
],
[
0.72870739,
2.52605891,
-3.83066772
],
[
-0.00154092,
1.40310539,
-4.00026246
],
[
-0.73924011,
-0.54006971,
-3.25833208
],
[
0.40402119,
-0.08164482,
-0.80489771
],
[
1.76377512,
3.93479644,
-2.44252114
],
[
0.80810021,
3.21403771,
-4.71035772
],
[
-0.28476462,
1.07049312,
-4.95700512
],
[
1.44534625,
2.24130538,
-0.19573639
],
[
0.97515902,
1.64371471,
0.58176872
],
[
2.35710466,
3.08887921,
0.21987134
],
[
2.29009609,
3.57181959,
1.3269809
],
[
3.43538379,
3.4516801,
-0.48734517
],
[
4.08259137,
4.56253835,
0.14719813
],
[
4.02356798,
2.93787191,
-1.69538875
],
[
5.06746881,
5.23345601,
-0.40115291
],
[
3.44064297,
4.93368543,
0.91281298
],
[
5.16070697,
3.51474948,
-2.13891501
],
[
3.63480298,
2.00090484,
-2.02809172
],
[
5.6497201,
4.7068237,
-1.56760064
],
[
5.44689676,
6.19060031,
-0.14127095
],
[
5.66066831,
3.07748078,
-2.95362552
],
[
6.4113959,
5.31129568,
-2.09841309
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_863",
"xxMD-CASSCF_stilbene_val_state1_863",
"xxMD-CASSCF_stilbene_val_state0_863",
"xxMD-DFT_stilbene_val_863"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003133467995870682367374
|
10031334679958706823673742329630191181299488878841212498216786301537057828530538546955241622554796713224980598613297767357360290879800043253408709879990463
| 2025-04-17T17:56:16
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,150.358637
|
[
[
0.52932964,
-0.33775505,
-1.14743327
],
[
-4.62073313,
1.34887665,
0.16650632
],
[
4.94360796,
-2.38751942,
-0.55957024
],
[
-2.39666952,
-4.58564035,
-0.58190528
],
[
2.20564046,
0.20727424,
-0.08517619
],
[
0.78124731,
3.62394061,
1.08461545
],
[
3.15631,
-2.29956225,
-0.54437608
],
[
-1.37027473,
4.94715383,
1.10905374
],
[
-2.63395319,
2.23141873,
-0.43266076
],
[
1.23242517,
-3.63112136,
2.6467593
],
[
-0.26311874,
3.12184079,
-1.92182509
],
[
1.58117162,
-1.18017337,
0.27231074
],
[
-0.87907253,
2.16470881,
1.41139034
],
[
-0.79717732,
-2.18201994,
-0.44707426
],
[
-0.76711534,
-1.25441469,
0.42305812
],
[
1.22864472,
-2.56082633,
-2.82400278
],
[
0.23581481,
0.68492792,
-0.14194626
],
[
-0.09936825,
0.86083208,
0.83121362
],
[
-0.81113262,
0.37816417,
1.09965509
],
[
-1.26634331,
0.81231719,
-0.35319206
]
] |
[] | null | null | null | null | null | null | 5.51839
| 3.073118
| null |
CO_5090545910751452963403747
|
5090545910751452963403747775714494853153543727267489331910695362126176759018575365114692104648900424776114708502418935184145422702228246210088723340458887
|
9656056595024570764926529048551592014660366150241059157022982128311151521655975817409255264250691284181298881092456307859261924338345133213345553634102684
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.55350423,
-1.3878133,
0.64477352
],
[
-1.30055601,
-0.77484499,
0.59101587
],
[
-1.24799395,
0.70764055,
0.64029079
],
[
-2.4325401,
1.29138464,
0.72440269
],
[
-3.86359438,
0.00645754,
0.76360369
],
[
-2.8579583,
-2.55906584,
0.3641064
],
[
-0.43288041,
-1.22095987,
0.36212796
],
[
-2.53617157,
2.23594062,
0.95983931
],
[
0.12853009,
1.34070414,
0.7705102
],
[
0.18190306,
2.89831502,
0.79130888
],
[
0.36762746,
3.56001566,
2.10052525
],
[
0.38099004,
5.0507406,
2.13633708
],
[
0.07410092,
3.03712979,
3.41645778
],
[
0.26050203,
5.75200297,
3.82864759
],
[
0.80713118,
5.80749105,
1.41641917
],
[
-0.11924662,
4.04691189,
4.42189324
],
[
-0.16650476,
1.97451443,
3.614091
],
[
-0.41040516,
3.67639858,
5.38364034
],
[
1.02509685,
0.70560626,
0.93648884
],
[
0.43003275,
3.35404813,
-0.15296533
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state2_5848",
"xxMD-CASSCF_dithiophene_val_state1_5848",
"xxMD-CASSCF_dithiophene_val_state0_5848",
"xxMD-DFT_dithiophene_val_5848"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003198782881130294358638
|
10031987828811302943586381968645664332937530040232989646070781693366979234534064531355881951902019904740636684539494655494178257145421485520362797880166311
| 2025-04-16T20:48:59
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,259.061987
|
[
[
-2.63380511,
-3.27388245,
-4.33283459
],
[
-3.54057813,
-2.17390098,
1.53655058
],
[
4.6149469,
7.95552888,
1.16242544
],
[
-1.4759589,
-5.67126489,
-3.33523401
],
[
-4.20543792,
-5.33511705,
-0.79574101
],
[
-1.85867395,
2.80861739,
-0.35356168
],
[
2.97138508,
1.09044725,
1.04074474
],
[
2.29887222,
-1.91348977,
0.16470648
],
[
3.83469303,
6.52239104,
4.93489689
]
] |
[] | null | null | null | null | null | null | 9.270351
| 5.785045
| null |
CO_1189175272354598711504862
|
11891752723545987115048626560199535678487959902541355953756547473633531280400168209444255014629081254093583041619374205858429278276565765614149993814548560
|
12665879366648380743221825627430077009742150534612922990388502774542700175548582696365937605204283579756869689235673205914526325643747912922282324995999597
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.75014565,
-0.32312298,
0.2202345
],
[
-1.41393403,
-0.68904298,
-0.04763893
],
[
-0.21928824,
0.00406872,
0.02694968
],
[
-3.47088698,
0.89390553,
0.08054596
],
[
0.33918463,
1.2894587,
0.07389203
],
[
-1.08349508,
-1.86442171,
0.04448932
],
[
-3.67276464,
-1.0983396,
0.02853738
],
[
0.51369594,
-0.64285093,
0.34669724
],
[
-3.01510963,
1.35992609,
0.64811536
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_6862",
"xxMD-CASSCF_malonaldehyde_val_state1_6862",
"xxMD-CASSCF_malonaldehyde_val_state0_6862",
"xxMD-DFT_malonaldehyde_val_6860"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003265126882284686699200
|
1003265126882284686699200172787039851611196539781510166496360450382342301956873437926418627582622517923858697974655649353236583188921315889925775313342701
| 2025-04-16T17:41:23
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,150.052793
|
[
[
-5.13983429,
-4.70054984,
-1.73409509
],
[
4.75863185,
-1.05201526,
0.60446079
],
[
1.35792459,
0.62154673,
0.83622542
],
[
-1.51642471,
1.46268713,
1.09380158
],
[
1.17332748,
-0.7096703,
-0.61488934
],
[
1.29491135,
4.20743719,
1.82173378
],
[
-0.89152667,
1.32484117,
-0.25002435
],
[
0.51136376,
-0.25831628,
-0.27553827
],
[
-2.00225059,
4.26335898,
-0.29716567
],
[
-2.18977368,
-1.38925153,
-1.77125608
],
[
-1.04225339,
5.84558117,
1.43990538
],
[
-0.625193,
-2.62366328,
0.36532587
],
[
0.54351265,
-1.11476651,
2.24253931
],
[
0.16026922,
-2.69380608,
-1.24251905
],
[
1.70738653,
2.21307463,
-1.61240371
],
[
-2.03524529,
0.06202479,
-0.52515742
],
[
-0.74444466,
-0.36377998,
1.13895866
],
[
1.54034651,
-0.38834994,
-2.16885036
],
[
2.34450123,
-2.43684708,
-2.001169
],
[
0.80556503,
-2.27573671,
2.93153113
]
] |
[] | null | null | null | null | null | null | 7.177754
| 3.203588
| null |
CO_7342352674805821291336789
|
7342352674805821291336789359590203068518182288511085843373891703097041699327742168789431621487800576435818322615215761454564284017665153016243705912166109
|
7011013252364605373132324533262607573615595151710461870199580637557137747306925237819522654783936902824766690428551920624078348916356433805853344222490318
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.52411745,
-1.20233183,
0.52984702
],
[
-1.3501014,
-0.7124127,
0.24879493
],
[
-1.11252534,
0.66311772,
0.63903233
],
[
-2.31322763,
1.22993991,
0.95349918
],
[
-3.72637271,
0.11734726,
1.04804128
],
[
-2.9451305,
-2.40434887,
0.1062992
],
[
-0.51768719,
-1.46361339,
0.05871604
],
[
-2.55474819,
2.22995818,
1.33199568
],
[
0.20253222,
1.3097676,
0.71080977
],
[
0.57995011,
2.77417119,
0.84373387
],
[
0.21982007,
3.47054566,
2.00277362
],
[
0.43754172,
4.92825026,
2.15770982
],
[
-0.33954021,
3.09951897,
3.250959
],
[
0.13517018,
5.73393573,
3.776225
],
[
1.21267159,
5.17956195,
1.53455922
],
[
-0.33128555,
3.97538319,
4.35530545
],
[
-0.48121285,
2.02787527,
3.25971255
],
[
-0.94250722,
3.96032213,
5.35907434
],
[
1.06134033,
0.80546677,
0.53439987
],
[
0.77156409,
3.48219577,
-0.17278855
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_1831",
"xxMD-CASSCF_dithiophene_val_state0_1831",
"xxMD-CASSCF_dithiophene_val_state2_1831",
"xxMD-DFT_dithiophene_val_1831"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1003258470568886785318785
|
10032584705688867853187852867329760665320113192537951034274079730148759293503072987558941312418368592593139925725912334442275415782316455181883055941980154
| 2025-04-16T20:08:38
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,694.322678
|
[
[
-2.31616138,
-1.01047804,
-1.36348087
],
[
4.13043548,
0.78037226,
0.69314258
],
[
-1.51937696,
1.05464418,
-1.62394009
],
[
-2.74801211,
-5.31677653,
-2.90177689
],
[
-0.16228239,
1.64865249,
3.44946457
],
[
-0.11933778,
-1.63904728,
-4.07858789
],
[
-0.14367866,
0.40798919,
0.64795565
],
[
-0.41689279,
-0.57072347,
1.48617398
],
[
1.6267751,
2.80507465,
1.43933634
],
[
0.56332729,
1.63552954,
-2.43531899
],
[
0.76721857,
0.42638123,
2.43671801
],
[
-0.61619699,
-0.25440971,
1.26037581
],
[
0.04440643,
1.22166324,
0.2215331
],
[
-0.97270727,
-1.75225866,
0.16700938
],
[
-0.35264522,
0.34234294,
3.23357167
],
[
3.32918217,
1.59059515,
-2.36828493
],
[
-5.95664275,
-3.40126971,
2.47536273
],
[
-0.50465075,
2.57787824,
3.56795612
],
[
2.9820326,
1.46194658,
-1.30514568
],
[
0.14351073,
-1.30934886,
-2.1568993
],
[
2.82926118,
1.35230389,
-1.47380252
],
[
-1.22382386,
-2.04358841,
-0.03369342
],
[
1.11971691,
0.2018433,
0.83799039
],
[
-0.84561548,
-0.41852046,
-0.80610165
],
[
0.13003458,
0.13550229,
-0.44043645
],
[
0.24544465,
0.09632921,
-0.918542
]
] |
[] | null | null | null | null | null | null | 7.292301
| 2.927164
| null |
CO_8541480378051786272987742
|
8541480378051786272987742912813787659258104251176592020085019051203230937750348182155729786171831420908747860227616334504449634762721430406264723317093483
|
11537714390077965515830281472341931752597279615423113776995041340803718140019139739401134556238840168456129557101534163993197976309080457985915898022108425
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.06465713,
0.47253396,
-3.15629592
],
[
-0.04084913,
0.79739129,
-1.83279263
],
[
0.94078092,
1.83081093,
-1.42840074
],
[
1.2578074,
2.82145533,
-2.41015538
],
[
1.01546873,
2.45389686,
-3.77342611
],
[
0.29725509,
1.3731446,
-4.12509429
],
[
-0.51076228,
-0.46220742,
-3.54015187
],
[
-0.32105552,
0.00612843,
-1.19665901
],
[
1.60863135,
3.76766287,
-2.38617528
],
[
1.35343627,
3.19808953,
-4.38708846
],
[
0.0448324,
1.14345653,
-5.2594973
],
[
1.44260112,
2.0537915,
-0.12716425
],
[
1.02087408,
1.30952661,
0.59093795
],
[
2.27511542,
3.0833763,
0.29314479
],
[
2.11392669,
3.38380047,
1.25548795
],
[
3.4230978,
3.64957057,
-0.25482637
],
[
4.38105727,
4.80089563,
0.2816497
],
[
3.81175447,
3.00373884,
-1.5077681
],
[
5.34344195,
5.17029322,
-0.54272926
],
[
4.2251273,
5.2996635,
1.33581015
],
[
4.72119037,
3.56828258,
-2.28813771
],
[
3.28425325,
2.25442899,
-1.97327349
],
[
5.46213978,
4.65858006,
-1.8474613
],
[
6.13306377,
5.85951814,
-0.1318408
],
[
4.95440354,
3.09236844,
-3.22791931
],
[
6.33363049,
5.02606691,
-2.3486639
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_976",
"xxMD-CASSCF_stilbene_val_state1_976",
"xxMD-CASSCF_stilbene_val_state0_976",
"xxMD-DFT_stilbene_val_976"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000023625222465799290385
|
10000236252224657992903855031171505031155068896524470705216728495100292431798312893110068715519293214014037985424766251308644376937723898555824582186068909
| 2025-04-16T18:29:46
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,258.484575
|
[
[
-8.52375811,
3.89309503,
-0.07492572
],
[
8.13563973,
2.4566612,
0.29854894
],
[
-2.59841861,
-1.6029737,
-3.81071091
],
[
1.82329175,
-0.09514971,
1.28992569
],
[
-1.34607875,
-1.28855715,
4.9174899
],
[
-0.67669765,
-0.30931225,
-0.3770999
],
[
2.7268252,
-2.73497333,
-0.10321488
],
[
0.12659486,
0.73660821,
-0.14265271
],
[
0.32416492,
-1.05076596,
-1.99729538
]
] |
[] | null | null | null | null | null | null | 9.371033
| 4.221148
| null |
CO_7034815523542898305575411
|
7034815523542898305575411975743608351028218362616990664017647607376480693125192327158909265480006170292057869049486390010439394100945142849733391056709623
|
5740556028685574873190119023511823532701151371343012334224135557172217651125657325641755436863493200445791762681917807078877446139361544149478111866758707
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.77136187,
-0.42440209,
-0.0077707
],
[
-1.49492389,
-0.75075024,
-0.14442864
],
[
-0.5286511,
0.35165008,
0.43307401
],
[
-3.20549874,
0.66586581,
0.57292971
],
[
0.2244668,
1.23595162,
-0.33930118
],
[
-0.98343722,
-1.28568158,
-0.9360116
],
[
-3.81953942,
-0.56667397,
-0.54459063
],
[
-0.62182846,
0.62029919,
1.47966376
],
[
0.67678579,
1.25646818,
-1.15673015
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_4304",
"xxMD-CASSCF_malonaldehyde_val_state1_4304",
"xxMD-CASSCF_malonaldehyde_val_state0_4304",
"xxMD-DFT_malonaldehyde_val_4304"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000102983985696883719758
|
10001029839856968837197584080190606195093194174805850171873185692334120693303811727201886573835948416356403078589995205396842811307545694077339670966100711
| 2025-04-16T20:39:54
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,152.827214
|
[
[
1.1972905,
1.3590152,
0.29807432
],
[
-1.39349218,
-0.01958766,
-0.40347995
],
[
-2.54045903,
-1.21951214,
1.19906161
],
[
3.01997358,
-2.28768463,
-2.43841613
],
[
3.36162446,
0.60309291,
0.56760118
],
[
0.13308008,
-1.41014678,
-0.30379041
],
[
-1.82212858,
0.96397627,
-0.03701615
],
[
-0.51625685,
1.60479859,
0.22773755
],
[
-1.61693955,
4.9066311,
5.41735918
],
[
1.2965744,
-1.25094674,
-4.44578651
],
[
-1.38001219,
2.37990654,
3.24602207
],
[
-0.67220454,
-0.67307232,
-3.51723451
],
[
-1.31760251,
-3.15917838,
-1.08155772
],
[
0.02579183,
-1.75294223,
-0.3058682
],
[
0.49718427,
-0.72284514,
2.38521077
],
[
1.19883591,
3.18033795,
-1.02608423
],
[
1.39073617,
0.96058998,
-0.98023462
],
[
-0.85196663,
-0.34005072,
2.15297521
],
[
1.06878047,
-1.14096743,
-2.2516683
],
[
-1.03422331,
-1.98623984,
1.29291848
]
] |
[] | null | null | null | null | null | null | 7.485807
| 3.039584
| null |
CO_1008866731114579711231743
|
10088667311145797112317437387594296395488503014069327603155076563399275957570992785734087235128647099151920030772713924469165895246158052340258373127575028
|
9583884714146552047373899996574567813488987582812612866742944801662540302966970663499890124512484048123374446725143858124523322918087588070658921677206093
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.49005016,
-1.20021409,
0.50623135
],
[
-1.17725238,
-0.71299875,
0.50448058
],
[
-1.12322003,
0.76166926,
0.70723374
],
[
-2.44783963,
1.22271267,
1.20890051
],
[
-3.84674455,
0.00853751,
0.88933673
],
[
-2.91853071,
-2.15587373,
0.41087906
],
[
-0.21671847,
-1.33942003,
0.3866075
],
[
-2.66546076,
2.17836078,
1.56797833
],
[
0.0944325,
1.48867521,
0.31141954
],
[
0.51462843,
2.74896777,
0.91335305
],
[
0.35552983,
3.48500447,
2.10333414
],
[
0.61902572,
4.89557497,
2.21332341
],
[
-0.19745893,
3.08216046,
3.41332634
],
[
0.15354596,
5.71886252,
3.73074798
],
[
0.66652858,
5.47193099,
1.19072727
],
[
-0.38602911,
4.00793057,
4.32831448
],
[
-0.71632174,
2.09810534,
3.70159186
],
[
-0.72016427,
3.99279928,
5.29836966
],
[
0.73420658,
1.17249526,
-0.42259035
],
[
1.19137199,
3.43068138,
0.19612232
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_1571",
"xxMD-CASSCF_dithiophene_val_state0_1571",
"xxMD-CASSCF_dithiophene_val_state2_1571",
"xxMD-DFT_dithiophene_val_1571"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000378653511034154614813
|
10003786535110341546148138912782387758347002798918979682849330770074555287138347212121251780707996176299642399905116954572693792827198567169089599952156735
| 2025-04-16T22:03:29
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,258.666679
|
[
[
1.38788632,
2.19953103,
-7.85082109
],
[
6.24173839,
1.51897796,
3.47961429
],
[
-9.18915287,
-3.75931747,
-0.80670223
],
[
-1.91880811,
-0.4097692,
4.17172036
],
[
4.11120123,
2.31706281,
0.64064581
],
[
0.07294244,
-2.63161854,
-0.28167898
],
[
0.3448968,
0.55394417,
1.23130815
],
[
2.70798678,
-1.18970084,
-1.1563121
],
[
-3.76610527,
1.41555123,
0.57083108
]
] |
[] | null | null | null | null | null | null | 9.961113
| 5.132275
| null |
CO_7923400229839174342515702
|
7923400229839174342515702061279885104133542155049438898372676480016640425276169996644456724014615118844132528004406456585176998953156394572270205180150274
|
11295878349621570742277079382857328901320759027231655988453648961032898133343485076874927952691936072373608682703036269349297562571477778939750662763386905
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.78255686,
-0.30855695,
0.49362458
],
[
-1.512352,
-0.72613706,
-0.13349295
],
[
-0.13077752,
0.06264266,
-0.01340466
],
[
-2.96136372,
0.81499524,
-0.24699022
],
[
-0.25683064,
1.28684013,
0.34911253
],
[
-1.26589669,
-1.7162934,
-0.29170621
],
[
-3.63754772,
-1.01520258,
0.57254872
],
[
0.6600751,
-0.15047843,
-0.61414879
],
[
-1.13786815,
1.50063746,
0.47851661
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_1494",
"xxMD-CASSCF_malonaldehyde_val_state1_1494",
"xxMD-CASSCF_malonaldehyde_val_state0_1494",
"xxMD-DFT_malonaldehyde_val_1494"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000387056510669196770657
|
10003870565106691967706579132788328279681647784955260272364794411763689711830283087093220398898104866086818626731417515863611565136919879909893057200169758
| 2025-04-16T18:04:40
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,693.383562
|
[
[
0.23314214,
0.81675155,
1.04772385
],
[
4.1407094,
3.91812839,
-1.90707073
],
[
-1.57818889,
0.55127753,
-3.29064898
],
[
-3.83444104,
-0.32450931,
1.14730808
],
[
1.65145791,
3.33970586,
-0.09873655
],
[
-0.00599752,
-1.713901,
1.95281543
],
[
-0.79872022,
-0.74750875,
-1.0187976
],
[
-0.95932725,
-1.6833863,
1.53375622
],
[
0.77621718,
-2.69351276,
-0.70203995
],
[
-1.40959967,
-1.10106511,
0.48684058
],
[
-0.14428484,
-0.22691378,
-0.91787203
],
[
0.95519351,
0.36365161,
0.79723447
],
[
-0.70810179,
0.84889366,
0.75519576
],
[
0.56130265,
-1.86787076,
-2.23616778
],
[
-0.21972808,
0.05712657,
2.66403355
],
[
0.78140149,
0.46301352,
-3.10432782
],
[
-1.82981823,
-1.76490499,
-3.11708216
],
[
2.91850834,
0.10546694,
2.71281914
],
[
2.15386748,
2.01577771,
-0.34518096
],
[
0.01661263,
-0.32634646,
0.47071877
],
[
-1.0758591,
-3.56488069,
-0.80914428
],
[
-0.32532262,
2.46090617,
0.83028957
],
[
0.68093349,
3.95967954,
4.42258821
],
[
-1.04976791,
-2.23052299,
-2.05058084
],
[
-0.1271995,
-0.17178052,
-0.60553645
],
[
-0.79219966,
-0.5177162,
1.35400061
]
] |
[] | null | null | null | null | null | null | 6.011167
| 2.77013
| null |
CO_3004696396638032889357131
|
300469639663803288935713101615646875487466650946997088937000003165800630642586690596693494273382638025626198095639492689236331858440062205633571448227550
|
4776652487028510312516742616388054164408164888244059271016740533671867082520615932505471225586417262061772162756722756451877826138966205170556405819989601
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.13259678,
0.68709428,
-3.24307237
],
[
0.1704789,
0.84475213,
-1.81506223
],
[
1.01870884,
1.9128856,
-1.27674074
],
[
1.54672122,
2.96075883,
-2.24820381
],
[
1.44553151,
2.63974434,
-3.61521634
],
[
0.72840284,
1.58784669,
-4.14812642
],
[
-0.26401584,
-0.25443887,
-3.51452183
],
[
-0.14491436,
0.07550271,
-1.20942272
],
[
1.52000512,
4.10311262,
-1.9098054
],
[
2.06033224,
3.37006931,
-4.26162043
],
[
0.76085812,
1.39436834,
-5.19023169
],
[
1.29153852,
2.07475053,
0.11553237
],
[
0.9041933,
1.234358,
0.69742383
],
[
2.17436157,
3.02172471,
0.61669746
],
[
2.21063215,
3.33861923,
1.59563489
],
[
3.35277567,
3.45398693,
-0.13945427
],
[
4.20976959,
4.59661279,
0.16578914
],
[
3.5626819,
2.79149898,
-1.5204541
],
[
5.00783476,
5.12965549,
-0.88969359
],
[
4.05083394,
5.24649893,
1.01576647
],
[
4.44520408,
3.44086329,
-2.41907133
],
[
3.48047512,
1.64102403,
-1.73448377
],
[
5.15065518,
4.57407654,
-2.29500648
],
[
5.57857735,
6.10267862,
-0.42650436
],
[
4.64532922,
2.85247501,
-3.30194928
],
[
5.78157828,
5.03002237,
-3.11755412
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_4897",
"xxMD-CASSCF_stilbene_val_state1_4897",
"xxMD-CASSCF_stilbene_val_state0_4897",
"xxMD-DFT_stilbene_val_4896"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000443366168826991151455
|
10004433661688269911514550900277862332133333647405365463434058153078441531365961920646089240767049591334159916146415609776143494125168303343051895980272648
| 2025-04-16T17:11:10
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,260.268358
|
[
[
0.88621712,
0.43597125,
2.31037388
],
[
-4.76092272,
3.82725479,
-5.32392352
],
[
4.67796337,
2.14992354,
0.35505842
],
[
0.59495782,
-0.61330098,
-0.58577312
],
[
-4.47990933,
3.54974871,
-2.48231434
],
[
1.0731173,
-1.81694122,
2.61213531
],
[
0.50658273,
-0.3149497,
-0.49154941
],
[
-1.18346767,
-3.18831542,
1.48736718
],
[
2.66094017,
-4.01947945,
2.11658138
]
] |
[] | null | null | null | null | null | null | 8.102989
| 4.016802
| null |
CO_9800180010204326622517785
|
9800180010204326622517785797244784484801517177753136127272337572894616771876662124897566072533709881816490219897699993457339950350824870804068434222382862
|
12039028335549090847016203003270621839068827606972079111467061814351154573135565216873824704500498092073750248338274095525521546695226191324529484623384751
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.87445668,
-0.45837561,
-0.15164876
],
[
-1.34406988,
-0.53228757,
0.47966713
],
[
-0.77060042,
0.62743267,
0.07945469
],
[
-3.38374633,
0.57223312,
-0.60772278
],
[
0.55261909,
1.00560979,
0.56033033
],
[
-1.44432947,
-0.99196449,
1.37850694
],
[
-3.56357146,
-1.26313988,
0.18896375
],
[
-0.88085492,
1.58716077,
-0.65391977
],
[
1.07378602,
0.35387278,
0.88113595
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_3206",
"xxMD-CASSCF_malonaldehyde_val_state1_3206",
"xxMD-CASSCF_malonaldehyde_val_state0_3206",
"xxMD-DFT_malonaldehyde_val_3206"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000442613678793249275615
|
10004426136787932492756158082861165410255904888262107627677820337000622440248581876542806186168329234959451428546433043516218655203439349533486289167864420
| 2025-04-16T16:05:52
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,693.579952
|
[
[
-0.24804366,
-2.13103162,
-1.59005421
],
[
-1.63631336,
-1.45933894,
4.11573952
],
[
-0.0204014,
0.10816471,
0.35192284
],
[
2.9153144,
2.17199156,
6.20112934
],
[
-0.01676601,
-0.15075201,
-2.76418046
],
[
1.09006563,
2.67402323,
-1.44264106
],
[
-0.84414167,
-0.67607756,
0.30183078
],
[
0.43240265,
0.73984002,
0.09870472
],
[
0.29322004,
-1.54492657,
0.16338194
],
[
0.38708349,
-0.76319118,
0.37063774
],
[
-0.67711493,
-0.61475217,
-3.27946809
],
[
-1.88718131,
-1.43290395,
-2.11921826
],
[
0.90455334,
0.72569539,
-0.76335378
],
[
1.71664523,
0.38222157,
-3.40385675
],
[
0.07744828,
1.54366835,
4.95195748
],
[
0.54067558,
-0.19419826,
0.39589256
],
[
-0.04927291,
-1.57955053,
-0.64100332
],
[
-2.45131832,
2.44727401,
-3.56375915
],
[
-3.31631872,
-0.23018316,
1.92168513
],
[
0.35506756,
0.5570755,
0.75791166
],
[
-1.81604954,
-0.52640428,
-0.15403947
],
[
0.12102397,
-1.91248459,
0.85875933
],
[
3.77640522,
1.04212351,
-2.32266762
],
[
1.65749365,
0.8906759,
-0.58298685
],
[
-0.61149152,
-0.24017701,
1.41535643
],
[
-0.67258037,
0.13716821,
0.73533326
]
] |
[] | null | null | null | null | null | null | 7.188227
| 2.603167
| null |
CO_9391407856923813905437236
|
9391407856923813905437236364896788235404457807870847613646916641874835820213379163080274899518813534658838831334134150163721117831086823793525493618362734
|
7103183950275306440593465571817984478936554327235949471656268329823755806247780958119689648610995363662701133643030648100313138091926680293517786710032482
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00696345,
0.74965209,
-3.01312493
],
[
0.29446805,
0.92111063,
-1.76130707
],
[
1.13434593,
1.93685133,
-1.2722714
],
[
1.75878152,
2.87862364,
-2.37618363
],
[
1.45677381,
2.54658992,
-3.69298047
],
[
0.6988892,
1.47232221,
-3.9399982
],
[
-0.54653382,
-0.05831057,
-3.42918992
],
[
-0.1929148,
0.20310486,
-1.06567429
],
[
1.47283026,
4.00508451,
-2.19302553
],
[
1.6860323,
3.27772766,
-4.49468716
],
[
0.50777968,
1.26625886,
-4.91243602
],
[
1.35432452,
2.01718143,
0.10626888
],
[
0.75422009,
1.36039636,
0.79962231
],
[
2.22453151,
3.00772349,
0.47972952
],
[
2.39506848,
3.27172458,
1.41064692
],
[
3.15810631,
3.52803697,
-0.39264743
],
[
4.02456435,
4.58916506,
0.0648817
],
[
3.3984001,
2.89048778,
-1.74095323
],
[
5.13370725,
4.99285481,
-0.63288247
],
[
3.68507151,
4.99208101,
0.99566457
],
[
4.46478633,
3.62628504,
-2.59335764
],
[
3.72124069,
1.88615869,
-1.80186322
],
[
5.19979274,
4.53878883,
-1.96904596
],
[
5.54689401,
5.80971717,
-0.09986312
],
[
4.66783014,
3.45217916,
-3.69243969
],
[
6.04020548,
4.91334159,
-2.61425773
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_5206",
"xxMD-CASSCF_stilbene_val_state1_5206",
"xxMD-CASSCF_stilbene_val_state0_5206",
"xxMD-DFT_stilbene_val_5204"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000512606127756084369702
|
10005126061277560843697024035560255730310950372303229832738898137652219851839890699168587650808977125399368233136362566001184793287821980503917848893221515
| 2025-04-16T18:22:38
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,693.193327
|
[
[
-1.73052667,
-1.78571703,
-0.39385867
],
[
2.6447867,
2.18439573,
4.42253325
],
[
-0.36106944,
0.36470797,
-6.32462784
],
[
-4.02293426,
-2.63883092,
1.4975542
],
[
-0.69293855,
0.1303201,
0.14284979
],
[
-0.89534034,
-3.35475229,
1.48313309
],
[
0.93826753,
1.69685708,
-0.50695039
],
[
0.25489805,
0.56359555,
-2.03678068
],
[
1.00886364,
0.38625873,
0.17643287
],
[
0.92589309,
1.92831278,
-1.00939315
],
[
0.40497375,
0.72444125,
-0.03910005
],
[
-0.11194455,
0.55515994,
-0.09635205
],
[
-0.70213955,
0.12778239,
1.60219446
],
[
2.02594448,
-0.38644694,
1.81963835
],
[
0.11372456,
-0.55132352,
-1.33532035
],
[
-0.2270781,
1.18798816,
-3.58896203
],
[
-2.36324736,
-2.76562125,
0.62273936
],
[
3.63751556,
5.42149788,
4.31057982
],
[
0.21636177,
-2.57418749,
-5.40553669
],
[
-0.74889326,
-0.28899224,
0.66647554
],
[
-3.17986364,
-3.65091865,
0.41602637
],
[
-0.98341272,
-3.81023063,
-0.43612405
],
[
-1.42768321,
0.70532069,
5.08524062
],
[
2.81887223,
4.27817854,
1.30601296
],
[
0.72964799,
0.12319075,
-0.88673003
],
[
1.6961367,
1.45219133,
-1.48804099
]
] |
[] | null | null | null | null | null | null | 7.823379
| 3.252076
| null |
CO_4044257367707047105991842
|
4044257367707047105991842894283541192606875068564564190429113213164065910371067241152647724546093240389214191286441121345561900992842794367451192315454952
|
7832634382022488578707872682866076606230537478299271431599700811611939880205987447812193346981290587446564061553706772568325215441317503993030385157526397
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.14142924,
0.68698795,
-3.24670023
],
[
0.200245,
0.81512974,
-1.8636713
],
[
0.99034315,
1.90651135,
-1.23476597
],
[
1.57412681,
2.94627499,
-2.25110146
],
[
1.47103406,
2.63687677,
-3.60399415
],
[
0.72649963,
1.60852119,
-4.1450226
],
[
-0.46368329,
-0.25593327,
-3.51209912
],
[
-0.19779795,
0.12392367,
-1.02591645
],
[
1.46995027,
3.97395824,
-1.93901289
],
[
1.89394479,
3.22232921,
-4.34983267
],
[
0.59865118,
1.32794469,
-5.19097051
],
[
1.27686653,
2.07551646,
0.13770129
],
[
0.70236601,
1.35787392,
0.67455724
],
[
2.14221596,
2.99738901,
0.63317279
],
[
2.12680995,
3.24473893,
1.74468703
],
[
3.3913145,
3.43006495,
-0.11319447
],
[
4.19480429,
4.63810738,
0.09886195
],
[
3.55622252,
2.84968335,
-1.54347048
],
[
4.99694959,
5.10074441,
-0.87208504
],
[
4.28061725,
5.22901552,
0.99819939
],
[
4.48292767,
3.46708547,
-2.46522637
],
[
3.44308745,
1.86954129,
-1.69216367
],
[
5.16569708,
4.58740737,
-2.24612403
],
[
5.54986959,
5.89745926,
-0.72819516
],
[
4.45567091,
2.87353831,
-3.36084796
],
[
5.8502629,
4.9121178,
-2.93356236
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_4888",
"xxMD-CASSCF_stilbene_val_state1_4888",
"xxMD-CASSCF_stilbene_val_state0_4888",
"xxMD-DFT_stilbene_val_4887"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000539278712897950762109
|
10005392787128979507621090278146005242806968851342940386239541376456886138557368423846961467539943192364156847909327318065226504315950371939545991132481616
| 2025-04-17T18:06:06
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,259.043536
|
[
[
-1.50029461,
-1.18248399,
-1.71262015
],
[
-1.96594051,
-0.35951025,
1.66471446
],
[
1.7816974,
2.11301605,
-8.14024048
],
[
-1.57950401,
-1.1850525,
0.84282271
],
[
1.77523704,
0.0474574,
3.66031666
],
[
1.67272271,
0.18433393,
2.50793787
],
[
0.42701429,
1.51893983,
0.55616687
],
[
-0.19586173,
-0.42932674,
1.514807
],
[
-0.39431511,
-0.69007367,
-0.90165311
]
] |
[] | null | null | null | null | null | null | 8.596674
| 3.051156
| null |
CO_1104938764356902048388925
|
1104938764356902048388925333388047404790018462345264221302613598936827360120177114632174285482227173290275554591457363158445347865093682588724183478594361
|
8274013779085083535085131179431887539880552102820128304163294614004987115874422317475771109225982698427831669885460499747244938695135799660149114088651528
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.71480431,
-0.43035035,
0.16707221
],
[
-1.31951697,
-0.64387353,
-0.32762423
],
[
-0.65435395,
0.15393149,
0.58131736
],
[
-2.99658864,
0.7825809,
0.27980298
],
[
0.00763327,
1.20667526,
-0.16105301
],
[
-1.46936033,
-0.69255338,
-1.50643557
],
[
-3.4525668,
-1.31591555,
0.11090139
],
[
-0.90872441,
0.58363945,
1.50607915
],
[
-0.05681365,
1.21406733,
-1.11060023
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_677",
"xxMD-CASSCF_malonaldehyde_val_state1_677",
"xxMD-CASSCF_malonaldehyde_val_state0_677",
"xxMD-DFT_malonaldehyde_val_677"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000556626994776580972197
|
1000556626994776580972197560401262606115966846704638050987886983811219452231938569591997275094417755891680528784827509605163588134077196760319095440705061
| 2025-04-16T16:23:41
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,693.034145
|
[
[
0.09871513,
3.0579114,
-7.55747378
],
[
1.36560835,
3.1022313,
1.33024197
],
[
1.14542459,
3.56853811,
-1.55742374
],
[
-2.83017046,
-3.76407922,
0.71852827
],
[
5.57806622,
7.68483515,
1.60640058
],
[
-1.13944571,
-5.19077473,
4.78393107
],
[
-0.97230512,
-1.70925818,
0.63090785
],
[
-0.11173181,
-2.50763375,
3.12430144
],
[
-0.67003832,
0.06761949,
-0.63145352
],
[
-0.68368577,
-2.25443997,
0.69610904
],
[
-1.54072201,
-0.84758541,
-3.16288736
],
[
-1.78896307,
-4.50963702,
0.25643803
],
[
1.11089212,
3.2585872,
-1.71277322
],
[
-0.32238774,
-1.95580867,
-1.29267051
],
[
-0.29782599,
0.9075658,
4.27066079
],
[
3.33242409,
2.69672099,
-0.80293921
],
[
-0.53405933,
-7.75174437,
-6.20215439
],
[
-3.57327351,
0.38660618,
3.6447504
],
[
2.40586957,
2.38611984,
-3.67151537
],
[
-2.91265903,
2.86282026,
4.29300155
],
[
0.18754597,
4.37123043,
3.15690842
],
[
-0.0098878,
-0.98306402,
-1.00436681
],
[
-2.5374835,
-2.09420306,
2.29177967
],
[
0.99222176,
0.86322071,
1.1649699
],
[
2.65836127,
-2.63220454,
-4.22339572
],
[
1.07019083,
0.95692795,
-0.14732848
]
] |
[] | null | null | null | null | null | null | 9.941905
| 4.458146
| null |
CO_4383293845096279171651429
|
4383293845096279171651429472405953117759184402076647858300534749458733620660695365064172689995267794010020660156865710173589202258565774006842106391306551
|
10091981931938934906730765039357440544916585120151548452988972835018425814075177416380050432238584103576418878635552396325857123522769918728507829977057126
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.33908362,
0.30487349,
-2.97188095
],
[
0.27182429,
0.51697249,
-1.84275137
],
[
0.99785641,
1.7136451,
-1.59083469
],
[
1.14812325,
2.74310402,
-2.6459188
],
[
0.32083211,
2.50029237,
-3.8672878
],
[
-0.22699421,
1.35866855,
-4.11208112
],
[
-0.67147492,
-0.56001119,
-3.46552186
],
[
0.07080068,
-0.10675969,
-1.08255928
],
[
1.80782226,
3.58332272,
-2.39846866
],
[
0.4608659,
3.4331405,
-4.57160053
],
[
-0.45426467,
1.02658198,
-5.03498731
],
[
1.44775809,
2.17358424,
-0.25384368
],
[
0.97697628,
1.32145544,
0.57737485
],
[
2.30999686,
3.15131643,
0.08376256
],
[
2.27059714,
3.3395005,
1.0634183
],
[
3.50438466,
3.66965141,
-0.44817119
],
[
4.13594821,
4.89575379,
0.27455737
],
[
4.22563964,
3.05361671,
-1.55586406
],
[
5.26636713,
5.29972316,
-0.29292465
],
[
3.50463314,
5.24542313,
0.92129263
],
[
5.36234495,
3.56145878,
-2.03050359
],
[
3.74228539,
2.14884437,
-1.82360227
],
[
5.87466813,
4.77646499,
-1.51061787
],
[
5.4968771,
6.33629955,
-0.20303888
],
[
5.91569263,
3.16014508,
-2.72381249
],
[
6.71950402,
5.17283967,
-1.99454955
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_3334",
"xxMD-CASSCF_stilbene_val_state1_3334",
"xxMD-CASSCF_stilbene_val_state0_3334",
"xxMD-DFT_stilbene_val_3333"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000606594111802887407253
|
10006065941118028874072530030378199387720290209611475327539799420293040852042939426596347490405924727273831877601486044916446104650573055374238532590114252
| 2025-04-16T16:07:26
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,149.991258
|
[
[
-1.36492818,
-2.36484806,
0.18279439
],
[
-3.86443604,
0.0647222,
0.56282952
],
[
-3.59883637,
0.63833796,
4.79241446
],
[
1.23173333,
-2.22049915,
-2.25708929
],
[
0.91299237,
2.42234248,
0.91102409
],
[
2.10816861,
2.67551476,
-0.71882662
],
[
4.46095668,
-2.78466496,
-1.01878441
],
[
0.59494248,
0.10129346,
0.30868333
],
[
-4.21259207,
-1.77627328,
-1.54044911
],
[
1.88325349,
1.70607489,
-1.89678721
],
[
-2.84183212,
-0.58139054,
0.22129667
],
[
0.33223853,
-2.48058371,
8.25367994
],
[
2.24826597,
1.94732693,
0.44088261
],
[
0.15526575,
1.41016723,
-2.78030885
],
[
0.67301714,
4.05007654,
-5.8691892
],
[
-2.511043,
-2.53661597,
2.47292885
],
[
-0.06452764,
0.37299342,
-0.57009036
],
[
0.86283242,
-0.37651895,
-1.50434019
],
[
1.89289167,
-0.71327494,
-1.66126759
],
[
1.13098151,
0.46193471,
1.66447116
]
] |
[] | null | null | null | null | null | null | 8.624785
| 3.631518
| null |
CO_1013853383079195695869616
|
10138533830791956958696165513202771967727845759754025108990134316938778637718307923761143414983576687447771918552091353704725193063361836695147637999660876
|
2849597339151639922365823343977080970614805298278116262554087389354354252231323973205143727172458518652647992589943567817007858806838903709365896093122993
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.38798638,
-1.22970508,
0.43366426
],
[
-1.23247283,
-0.50764408,
0.39675412
],
[
-1.2422731,
0.87969413,
0.68534782
],
[
-2.62174139,
1.32136344,
1.08394708
],
[
-3.80538194,
-0.20740771,
0.68344604
],
[
-2.79667883,
-2.36646422,
0.5042581
],
[
-0.31171124,
-0.76396282,
0.17554445
],
[
-3.19374047,
2.24862798,
1.02854699
],
[
0.09063287,
1.40407033,
1.06379661
],
[
0.29927926,
2.72583337,
1.06926104
],
[
0.16910176,
3.59210567,
2.15225766
],
[
0.23950899,
4.93734266,
1.97733793
],
[
-0.19825178,
3.115144,
3.50818749
],
[
0.3490867,
5.70710427,
3.71693428
],
[
0.27600741,
5.45402673,
1.18198712
],
[
0.06115626,
4.16420672,
4.37829004
],
[
-0.35080158,
2.08798502,
3.85982848
],
[
-0.23512842,
4.19261655,
5.4792683
],
[
0.76736241,
0.75652767,
0.61522284
],
[
0.64755383,
3.04453962,
0.03681851
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_4917",
"xxMD-CASSCF_dithiophene_val_state0_4917",
"xxMD-CASSCF_dithiophene_val_state2_4917",
"xxMD-DFT_dithiophene_val_4917"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000698952218811812813855
|
10006989522188118128138557466374319715061986234027673739077760569987503373851608048458311383931910512609571124910684243287580949174207661699927430624080215
| 2025-04-16T16:52:27
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,691.689124
|
[
[
-0.72592143,
-2.28283831,
-0.64252436
],
[
1.06526343,
1.47620183,
-0.82202224
],
[
0.20728858,
-0.12246286,
-2.05220407
],
[
1.10332504,
-0.80640563,
-1.58529485
],
[
4.17850728,
4.65502729,
3.26594571
],
[
-4.53287641,
-5.51449406,
1.59731618
],
[
0.9236003,
1.78877274,
-1.93242123
],
[
-0.42708056,
-0.2479099,
1.50663256
],
[
1.14937292,
-0.26702682,
0.28681349
],
[
1.09989105,
0.88509833,
-0.91449334
],
[
-0.36881971,
0.00298836,
-1.30278653
],
[
-2.81143645,
-1.21817065,
4.55068797
],
[
3.28645224,
1.25025434,
-0.11236014
],
[
-1.16090743,
0.52009821,
4.9093467
],
[
-1.20915743,
-0.89214017,
-2.51787057
],
[
-0.19913211,
-1.61400217,
-1.22721921
],
[
-1.33463803,
-1.10939071,
0.3077563
],
[
-1.77715256,
9.70360877,
-3.4956714
],
[
2.84094411,
0.20649869,
-3.98536779
],
[
-1.18713677,
0.26171879,
1.84057322
],
[
-2.71487116,
-0.79071979,
1.53633884
],
[
1.20851849,
-6.64998387,
1.29786763
],
[
1.37372434,
2.65847589,
1.73174449
],
[
0.33004495,
-0.59330982,
-0.68716522
],
[
0.21475678,
-1.33434174,
-2.47172623
],
[
-0.49356196,
0.02803912,
0.90474312
]
] |
[] | null | null | null | null | null | null | 10.466041
| 3.399421
| null |
CO_1254576870830070435664514
|
12545768708300704356645141140474122032880952762797905722007020746261306173042462226459122247135763339251445633557280129654867314829290138491233428906590894
|
9219666852455251693723142577939466425604742840860243069650030544611808657890564409737896780460459215048770375016432471315680504276240169567344859078409057
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.08997187,
0.65910408,
-3.03587368
],
[
0.20046496,
0.843708,
-1.74717051
],
[
1.09263196,
1.89941943,
-1.33853388
],
[
1.71994032,
2.84528904,
-2.32505051
],
[
1.2445916,
2.4780933,
-3.82315398
],
[
0.46576859,
1.538071,
-4.13670887
],
[
-0.71305567,
-0.32659317,
-3.00702303
],
[
-0.04849332,
0.02187184,
-1.12979003
],
[
1.17532489,
3.82784027,
-2.19636752
],
[
1.3044091,
3.27350005,
-4.5162997
],
[
0.0235973,
1.41416436,
-5.08349709
],
[
1.44076821,
2.03959754,
-0.08121687
],
[
0.51590986,
1.48753012,
0.51354869
],
[
2.38799668,
3.01514997,
0.41718956
],
[
2.51506207,
3.31983809,
1.57770725
],
[
3.2644141,
3.64847766,
-0.34998861
],
[
4.07909211,
4.72278672,
0.11617758
],
[
3.40623046,
2.85011955,
-1.68575011
],
[
5.11087696,
5.16838993,
-0.52520985
],
[
3.87899349,
5.28284433,
0.9735871
],
[
4.63783272,
3.52331302,
-2.40452639
],
[
3.65512645,
1.95511867,
-1.44445102
],
[
5.39878434,
4.46617403,
-1.88034829
],
[
5.60246771,
6.07319518,
-0.13348556
],
[
4.97441202,
3.23741069,
-3.33079613
],
[
6.24682843,
4.78900027,
-2.53160042
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_2458",
"xxMD-CASSCF_stilbene_val_state1_2458",
"xxMD-CASSCF_stilbene_val_state0_2458",
"xxMD-DFT_stilbene_val_2457"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000683474000363751512398
|
10006834740003637515123984295465120269495883634863050939966260925314170748959867026883378854990615771279869162399441191170828454776290690551461175984080001
| 2025-04-16T21:38:17
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,565.194363
|
[
[
-1.92658579,
3.50964475,
5.56582525
],
[
-1.17990246,
-3.86699969,
-1.14828861
],
[
1.78451318,
-1.53982784,
-2.54200375
],
[
-0.4737981,
-1.07406773,
-0.71430602
],
[
-2.18963475,
2.16642206,
2.43401505
],
[
2.7015286,
-3.27207201,
-6.33354023
],
[
-0.02713838,
0.11036267,
0.16325105
],
[
1.44426055,
1.54148304,
-0.82202086
],
[
-0.16290328,
-0.15298267,
-0.16181128
],
[
0.51002152,
-0.1142213,
-0.01993378
],
[
-0.96960419,
1.72965001,
2.34842142
],
[
-3.19658402,
-5.76631507,
-1.3811805
],
[
1.16606559,
3.51795308,
1.05980785
],
[
-0.53201159,
1.58872362,
1.73955891
],
[
-0.17065282,
-1.59411895,
1.65893027
],
[
1.33265777,
-1.33999264,
-1.30301455
],
[
-2.92035992,
4.12744154,
1.0768761
],
[
0.19815142,
1.10317302,
-0.16795871
],
[
0.08893672,
2.98881973,
-0.53210532
],
[
-0.96923011,
-1.47388005,
-0.65570413
],
[
3.11485793,
-4.82689313,
-0.93793656
],
[
-0.97221797,
-0.16995443,
0.05209358
],
[
3.64059149,
-1.09365999,
0.33676613
],
[
-0.33253075,
3.87448665,
0.34167507
]
] |
[] | null | null | null | null | null | null | 7.623545
| 3.214456
| null |
CO_8615076316297787487322160
|
8615076316297787487322160510315492139504195417930362747382017014025618473571447505673942912366904573584597329640097390305811474493542348672028147042100667
|
12021298825175234664662584926573451890990129912047686299697870390017295949971784366227976342189452452262341788968395614021261111400013092992229797349043379
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.45163292,
2.29448311,
-0.30010619
],
[
-5.00039375,
1.56261698,
-1.29635308
],
[
-3.87970013,
1.96913265,
-1.91978362
],
[
-3.18179832,
3.11106302,
-1.59814232
],
[
-3.57794191,
3.78284307,
-0.47297004
],
[
-4.77590789,
3.41993113,
0.29983478
],
[
-6.3948786,
1.98903296,
0.15216754
],
[
-5.60901034,
0.58762449,
-1.41068907
],
[
-3.45147403,
1.39649762,
-2.73807677
],
[
-3.15388932,
4.7509396,
-0.21742004
],
[
-5.22629992,
4.02669577,
0.97488536
],
[
0.43126935,
3.44099302,
-3.52281785
],
[
0.99501015,
4.64943963,
-3.53940166
],
[
1.01044913,
2.23364202,
-4.07217558
],
[
2.40467268,
4.74803913,
-3.96589628
],
[
0.40293201,
5.51703198,
-3.0226916
],
[
2.37883402,
2.28608897,
-4.33885554
],
[
0.49567776,
1.24515342,
-4.00049152
],
[
3.09167651,
3.47252379,
-4.19741538
],
[
2.99439142,
5.70746739,
-3.75422561
],
[
2.73649975,
1.38174698,
-4.37548525
],
[
4.20117993,
3.51447385,
-4.31942247
],
[
-2.14417331,
3.5387892,
-2.49413341
],
[
-1.24277078,
2.6590081,
-2.84247029
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_134",
"xxMD-CASSCF_azobenzene_val_state1_134",
"xxMD-CASSCF_azobenzene_val_state0_134",
"xxMD-DFT_azobenzene_val_134"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000799940934548618657629
|
10007999409345486186576295740665273639431125136334415155859349938902854492687329840671415754412286767113843163164336262637683014405265855945613638261241629
| 2025-04-16T17:17:12
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,559.978264
|
[
[
1.33593795,
0.06747833,
4.08687627
],
[
3.4533148,
-0.09477457,
2.0915019
],
[
-3.07733394,
-0.22399907,
-3.14792597
],
[
-0.38572382,
-1.20377265,
-1.55803485
],
[
-1.72067512,
1.15993258,
-1.11241261
],
[
-1.78928188,
0.29669602,
1.02942881
],
[
-3.25403445,
0.90806851,
-2.75756672
],
[
-0.08402323,
-0.46491881,
-1.17870227
],
[
0.87866627,
-0.33235548,
0.46504202
],
[
-0.39646503,
0.6302921,
2.25790182
],
[
3.42662082,
-1.0979827,
-0.99679818
],
[
-3.73512357,
-1.96799278,
5.04911622
],
[
2.55840882,
0.47521633,
1.78466423
],
[
1.42969618,
2.06819198,
-3.92938095
],
[
-1.61490828,
3.34570519,
-3.18147423
],
[
0.92047211,
-1.36084484,
-0.94301045
],
[
-0.15212531,
-0.01295495,
4.09043514
],
[
1.10109105,
0.5591075,
0.38235223
],
[
-0.44650293,
-0.80455081,
-1.54459269
],
[
0.46976827,
-1.36001108,
-0.0835246
],
[
0.04420168,
-1.72453967,
-1.32109007
],
[
-0.69267724,
0.86076971,
-0.06349879
],
[
1.75001644,
0.57686146,
-1.31665807
],
[
-0.00538858,
-0.28509618,
1.89704169
]
] |
[] | null | null | null | null | null | null | 6.58162
| 2.885762
| null |
CO_7129350787575338949942000
|
7129350787575338949942000949036492327819351290826056489006208597618783955337827780493560712569651949779073847914426108350933380719944170748683960305287153
|
12036679682702682596282592262397416299146019029166039933288086037990679255852426518572684707969773016377312362478412541232928459070262297350764854692456004
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.83776983,
3.21203762,
-2.36330036
],
[
-3.8211149,
2.40739682,
-2.74070249
],
[
-2.69677049,
2.18063966,
-1.82732587
],
[
-2.70822062,
2.66472021,
-0.54152017
],
[
-3.80754966,
3.3694244,
-0.14386304
],
[
-4.8831711,
3.68006423,
-1.02320427
],
[
-5.5748037,
3.48916046,
-2.96830325
],
[
-3.71378362,
2.02180298,
-3.71578123
],
[
-1.96173839,
1.55604889,
-2.28613862
],
[
-3.72931709,
3.84922302,
0.76971161
],
[
-5.95095703,
4.19161852,
-0.62876398
],
[
1.70104465,
3.6824018,
-3.28400807
],
[
0.79786213,
4.76485075,
-3.50446823
],
[
1.1788609,
2.38056627,
-3.45899684
],
[
0.54814391,
4.69134623,
-4.82891348
],
[
0.49588378,
5.64581609,
-2.8367465
],
[
1.06175075,
2.36075793,
-4.95722738
],
[
0.68778007,
1.58686619,
-2.84817038
],
[
0.8889761,
3.5727119,
-5.58385256
],
[
0.06640212,
5.61947533,
-5.26588583
],
[
0.7166518,
1.47279062,
-5.37474589
],
[
0.90704719,
3.45545058,
-6.66568622
],
[
-1.58035254,
2.24232145,
0.28387505
],
[
-0.56681342,
2.04544563,
-0.39450672
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_1340",
"xxMD-CASSCF_azobenzene_val_state1_1340",
"xxMD-CASSCF_azobenzene_val_state0_1340",
"xxMD-DFT_azobenzene_val_1340"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000749239602253965355265
|
10007492396022539653552653240170648137765642112824815876825436484241126299767371129382217720137102502757319269571645817643567179830928373405261620951482891
| 2025-04-16T20:58:52
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,149.51102
|
[
[
1.38580311,
-1.0089794,
-2.01207127
],
[
-6.85048953,
3.85505493,
3.01276222
],
[
0.40573711,
0.12344016,
-0.05558573
],
[
-0.66624007,
-2.21939308,
-1.03478174
],
[
3.99736888,
0.66931286,
-0.21728566
],
[
-0.27061558,
0.79327434,
0.47193059
],
[
3.79835617,
-3.13638869,
-0.9724437
],
[
0.04202716,
1.49683722,
0.4157366
],
[
0.08341875,
-1.16749211,
-2.64480829
],
[
-0.48651796,
-3.74793148,
5.36080788
],
[
3.7876334,
4.93875,
-3.12813876
],
[
-1.18974782,
-1.57869902,
1.41607223
],
[
-0.98728176,
-0.33399637,
4.64529198
],
[
0.83598339,
-2.3910788,
-1.13806162
],
[
-0.28365726,
0.49479501,
-0.8129041
],
[
0.31811063,
1.43974439,
-6.21746578
],
[
-0.23695857,
-1.02085777,
-0.07243246
],
[
-0.39378827,
-1.04380206,
4.97962779
],
[
-1.44667022,
1.80392527,
1.85518259
],
[
-1.82099581,
2.0238669,
-3.86389371
]
] |
[] | null | null | null | null | null | null | 8.418277
| 3.661858
| null |
CO_6781232705804186193060085
|
6781232705804186193060085595986118647798124193880743366496478153478610031385910878742261797720981666920616058515841513312472488520278330610322751589345268
|
8641124783330903273345835935492252623866534078093060301079345676286490611186677511582255832487756703056052005441424744744301442687866732331547304254398647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.52573528,
-1.10596518,
0.65231609
],
[
-1.22249268,
-0.6931727,
0.30086597
],
[
-1.04801411,
0.7439669,
0.59994757
],
[
-2.25912759,
1.35074315,
1.01390652
],
[
-3.83165164,
0.14005993,
1.02469044
],
[
-2.79925446,
-2.16432833,
0.45768732
],
[
-0.54252288,
-1.39366223,
0.19308738
],
[
-2.52457591,
2.31974897,
1.30380143
],
[
0.28404847,
1.32984494,
0.82055917
],
[
0.51148069,
2.8019402,
0.75657079
],
[
0.26331982,
3.48810968,
2.00872086
],
[
0.57827569,
4.92254086,
2.12114827
],
[
-0.17151355,
3.00740663,
3.19648273
],
[
-0.01837462,
5.64794621,
3.75509895
],
[
1.44765923,
5.40570191,
1.71066044
],
[
-0.32805601,
3.87231483,
4.27176949
],
[
-0.24896124,
1.96762314,
3.40419789
],
[
-0.18146713,
3.63359415,
5.21264279
],
[
1.13684471,
0.5350554,
0.5628366
],
[
0.22706101,
3.35789609,
-0.01379989
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_1437",
"xxMD-CASSCF_dithiophene_val_state0_1437",
"xxMD-CASSCF_dithiophene_val_state2_1437",
"xxMD-DFT_dithiophene_val_1437"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1000898261652769648526998
|
10008982616527696485269981977921034270690523852323201911201692424889752427782834057274228751669643971220607314744920863116918183610300486358811421700419024
| 2025-04-16T21:31:28
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,151.018876
|
[
[
-2.2911794,
0.78869894,
0.19280375
],
[
3.90933036,
0.89760299,
1.82787962
],
[
-4.60762825,
-2.60803381,
-0.94990052
],
[
2.30672014,
-2.28929788,
-0.0691845
],
[
-0.21787316,
0.8880356,
0.0764855
],
[
-1.48285122,
-3.64511305,
-0.7400821
],
[
-0.49187112,
2.45349334,
0.05819001
],
[
-0.06446471,
1.53682136,
0.35548645
],
[
5.5771017,
6.1343015,
-1.54354186
],
[
1.65961188,
-1.02096624,
-3.32862902
],
[
0.2456212,
1.69723636,
4.06859333
],
[
-4.30641553,
-5.48054895,
-0.45012457
],
[
1.32386117,
-0.14944615,
-3.996624
],
[
0.88363275,
0.42312155,
0.63119969
],
[
2.13812498,
2.10291776,
-2.39240109
],
[
-1.41575326,
1.65244627,
4.33907162
],
[
-0.63867486,
-1.56736763,
0.01910278
],
[
0.05357709,
0.48900207,
-0.11080439
],
[
-2.395208,
-0.06846585,
0.88798412
],
[
-0.14817934,
-2.23291938,
1.13847033
]
] |
[] | null | null | null | null | null | null | 8.433045
| 3.474675
| null |
CO_8821898853778872086266363
|
8821898853778872086266363293183753405165412904417400050546217395010538786858676512634638323664888014362916924340290211430333920365006011437297234714886389
|
13018837489032985579651068233804968776023218772652222822416798238618280005190715238250975940473334523367279379351154679598342914993476928917289297463381241
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.57757269,
-1.14323486,
0.46059129
],
[
-1.35355582,
-0.8459822,
0.14731651
],
[
-1.07058961,
0.59614224,
0.69220286
],
[
-2.33878433,
1.23842342,
0.95885376
],
[
-3.6803599,
0.09507715,
1.04307916
],
[
-3.11504403,
-1.94887524,
0.21153892
],
[
-0.69696975,
-1.78113655,
-0.08149002
],
[
-2.51890704,
2.25993224,
1.07121051
],
[
0.09564951,
1.25576508,
0.70468842
],
[
0.27903766,
2.74961092,
0.95813718
],
[
0.15928065,
3.64709565,
2.00290641
],
[
0.76851405,
5.01258115,
2.27479158
],
[
-0.35867561,
3.14696311,
3.3166819
],
[
0.14640473,
5.68163902,
3.76075363
],
[
1.42059833,
5.47698568,
1.67465038
],
[
-0.30819452,
4.03448012,
4.2440464
],
[
-0.48830197,
2.12876184,
3.51183449
],
[
-0.58830092,
3.82703231,
5.27643274
],
[
1.05919825,
0.96032038,
0.08583036
],
[
0.78586938,
3.40487929,
0.10431646
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_5174",
"xxMD-CASSCF_dithiophene_val_state0_5174",
"xxMD-CASSCF_dithiophene_val_state2_5174",
"xxMD-DFT_dithiophene_val_5174"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001839557392656493492647
|
10018395573926564934926478346964116583429397186006828956440940308164076874611362638895431946890655110243307758902487040653415389080504998220512708447043707
| 2025-04-16T17:31:44
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,257.606786
|
[
[
-2.87819822,
3.37827703,
6.01269489
],
[
8.32886038,
0.14634513,
-2.04778879
],
[
-4.88117769,
-4.54365275,
2.85130652
],
[
-0.52362777,
-1.90874261,
-3.62066478
],
[
1.7905568,
-3.26080509,
-5.69566747
],
[
-0.31530018,
0.52082412,
-1.19905455
],
[
1.27951659,
0.91456504,
-0.75532605
],
[
-1.65262338,
2.38444914,
-0.29873834
],
[
-1.1552487,
2.3651284,
4.7564376
]
] |
[] | null | null | null | null | null | null | 8.578157
| 5.075053
| null |
CO_5767117477770407488273601
|
5767117477770407488273601471814911860748909648426118237162558911862370106385347082503004031680997503448935097720646113218659005579160115677604207011934723
|
7579289204967743725078769561994996610789734254038961990988670479337962631754015234699811594448415280098822845667205297165343025472440441970831386763121096
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.76299699,
-0.37247237,
-0.34376678
],
[
-1.58907183,
-0.77521712,
0.30780428
],
[
-0.14094804,
0.06269074,
0.01476949
],
[
-3.06671055,
0.78401522,
0.29840019
],
[
-0.15750326,
1.42258786,
0.01819593
],
[
-1.37670027,
-1.77726128,
0.77162345
],
[
-3.62919372,
-1.05853718,
-0.62309025
],
[
0.79198298,
-0.67657536,
0.16341823
],
[
-0.26960481,
1.81305489,
0.81065251
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_3591",
"xxMD-CASSCF_malonaldehyde_val_state1_3591",
"xxMD-CASSCF_malonaldehyde_val_state0_3591",
"xxMD-DFT_malonaldehyde_val_3591"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001857735447457002538199
|
10018577354474570025381999118366399184083293267666981301486728455721361647161063686855201720283077457647217364670492805493181923399605347051257755105237031
| 2025-04-16T21:29:37
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,258.246298
|
[
[
-6.6971506,
6.43497481,
-1.04882673
],
[
7.07108886,
4.77109348,
-0.01423525
],
[
-4.30500003,
4.58007838,
-0.77728071
],
[
3.1658684,
-4.25218512,
1.19238999
],
[
8.30020444,
-13.41460368,
4.48391907
],
[
1.34286669,
-6.13128922,
0.0536012
],
[
0.64037996,
0.03602634,
0.07055074
],
[
0.81082294,
-2.23326483,
0.45321742
],
[
-10.32851886,
10.20514018,
-4.40392284
]
] |
[] | null | null | null | null | null | null | 16.399711
| 7.839744
| null |
CO_7921074949696633692420006
|
7921074949696633692420006399626047227447419326533180192080936372572266257839841016236790437253124996268704092699678587314697612344213871866267124248768977
|
9636203935587772567136583754963706823522087147038588236064933337806076457093661562567196983657029272989488738884056103671547147701703947009206473538550870
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.83466708,
-0.4143479,
0.26034018
],
[
-1.50903751,
-0.61972757,
0.05273719
],
[
-0.14565837,
-0.03590346,
0.0163933
],
[
-3.53654705,
0.72551768,
-0.00589872
],
[
0.30306425,
1.43325367,
0.1282325
],
[
-1.34845348,
-1.56046781,
0.24024033
],
[
-3.49452876,
-1.26260344,
0.52476861
],
[
0.69221883,
-0.27674144,
-0.59483319
],
[
-0.22907522,
1.98091714,
-0.14022927
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_2091",
"xxMD-CASSCF_malonaldehyde_val_state1_2091",
"xxMD-CASSCF_malonaldehyde_val_state0_2091",
"xxMD-DFT_malonaldehyde_val_2091"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001785333559361532263713
|
10017853335593615322637138662481638509842079057945056465202620887100482592429460488349249581486456057146153272752197274491182005943660596444291239743676118
| 2025-04-16T16:45:25
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,261.690244
|
[
[
-1.22486425,
4.28120146,
3.25817292
],
[
2.12504654,
1.0945599,
-1.23406908
],
[
-1.44016944,
0.61154709,
1.12809444
],
[
1.96353973,
-4.78996487,
-1.3684172
],
[
0.95111421,
-0.32396855,
-1.24743703
],
[
-0.11545106,
-0.50517804,
-0.2471915
],
[
-0.26043565,
0.25744648,
-0.99665018
],
[
-1.86958925,
0.4704381,
-0.05539907
],
[
-0.13430169,
-1.08171275,
0.79440091
]
] |
[] | null | null | null | null | null | null | 5.517669
| 2.445163
| null |
CO_7912576889509107028993799
|
7912576889509107028993799151470362938697337676274200621168622832916080943093004796210446485083523760271077576127178478453299668397240048451381276793177629
|
9032077915287715701164758805172387086487856360027026274744301295447058135108619475860464101420623428516187892723955270227645622406217331491282146252469622
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.71215843,
-0.33091581,
-0.00583592
],
[
-1.35929025,
-0.81996206,
0.05739564
],
[
-0.19110166,
-0.04872746,
0.03197479
],
[
-3.11765698,
0.95837663,
0.09195356
],
[
-0.26758368,
1.32486794,
0.19631672
],
[
-1.20864574,
-1.88014976,
0.14971677
],
[
-3.41785821,
-1.10482958,
0.3669753
],
[
0.88855731,
-0.42640028,
0.1236591
],
[
-0.93355922,
1.86116517,
-0.31495167
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_2564",
"xxMD-CASSCF_malonaldehyde_val_state1_2564",
"xxMD-CASSCF_malonaldehyde_val_state0_2564",
"xxMD-DFT_malonaldehyde_val_2564"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001724977909637421066980
|
10017249779096374210669807079255901865635387757440342394968986774363324951895416931450570835853365818352540474031299213319559408328939996501939103648217070
| 2025-04-16T21:30:02
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,694.755401
|
[
[
2.80965973,
5.10844453,
-4.08345824
],
[
0.69972535,
-2.64213274,
4.78959486
],
[
1.00285735,
3.98536097,
-3.4046033
],
[
-3.31534155,
-5.49097544,
-0.75739534
],
[
2.57209362,
4.00931436,
1.24499532
],
[
-3.59679795,
-3.46320892,
-1.48688207
],
[
-4.4142963,
-4.76387213,
-0.95249189
],
[
-0.31451573,
0.72452521,
-1.41875565
],
[
1.66419264,
2.79552897,
1.05140651
],
[
-0.63671223,
-1.03188744,
0.50602363
],
[
1.43996743,
-0.35045287,
2.27482927
],
[
2.10368556,
2.37508788,
2.54208024
],
[
-0.95986869,
-0.32956035,
-0.17504185
],
[
-2.67094188,
-2.84662275,
0.21116277
],
[
-0.22850998,
-0.08672034,
1.23790581
],
[
5.81067668,
2.88647919,
-3.04020673
],
[
-1.93827011,
-1.47368107,
1.29074236
],
[
0.13233694,
-0.86903814,
1.22171902
],
[
2.66777762,
2.88252659,
-2.48700095
],
[
-0.8290381,
-0.43124531,
-0.13285751
],
[
-1.28650973,
-3.05600521,
-0.18669724
],
[
0.69902134,
1.93617457,
-0.30542233
],
[
-2.24281469,
-1.03259087,
0.79830052
],
[
-0.43053679,
-1.107091,
0.20076364
],
[
-0.90697811,
0.43805964,
0.90420908
],
[
2.16780389,
1.79984319,
0.15504745
]
] |
[] | null | null | null | null | null | null | 7.165095
| 3.494586
| null |
CO_3344686203964816051259072
|
3344686203964816051259072761312741205062318044260391671211515541955879800403979366412359640792029314910082277279915257866644095364296749394008555868226995
|
10866361058320004280113324947932587657516057565219625841287777934348939544631158505685913734125339214390374508318624174782027276974724788694177708973016832
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.23685131,
0.50787538,
-2.98817379
],
[
0.32179226,
0.73895493,
-1.81735625
],
[
1.1100974,
1.77983153,
-1.4569727
],
[
1.38319251,
2.76082744,
-2.54521378
],
[
0.89892645,
2.42066147,
-3.85327384
],
[
0.05558423,
1.41532486,
-4.08293978
],
[
-0.90452579,
-0.18160035,
-2.9850484
],
[
0.17595782,
0.02125076,
-0.93409492
],
[
1.70070347,
3.71991857,
-2.54078194
],
[
1.18703965,
3.19493018,
-4.62159773
],
[
-0.53450137,
1.38360353,
-5.11323127
],
[
1.39422051,
2.05552837,
-0.11602607
],
[
1.02028207,
1.48416738,
0.72018309
],
[
2.22078499,
3.09629279,
0.30737195
],
[
2.17161211,
3.45024962,
1.30566119
],
[
3.25951074,
3.62504426,
-0.40084937
],
[
4.08193826,
4.72633273,
0.11789704
],
[
3.87414143,
3.05287693,
-1.5986683
],
[
5.25544686,
5.13324369,
-0.4102761
],
[
3.90442915,
5.22755372,
1.07831842
],
[
4.98616947,
3.66939048,
-2.24755167
],
[
3.51919196,
1.98716759,
-1.83431582
],
[
5.69715876,
4.70437705,
-1.68717902
],
[
5.76632919,
6.05402172,
-0.02194883
],
[
5.44322737,
3.18456697,
-3.1612881
],
[
6.36284241,
4.96217507,
-2.44930691
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_3675",
"xxMD-CASSCF_stilbene_val_state1_3675",
"xxMD-CASSCF_stilbene_val_state0_3675",
"xxMD-DFT_stilbene_val_3674"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001777098014577779226608
|
1001777098014577779226608388976584804446816549058724201711596077858167973449007202682279823965128352961261229143923378193679002590803111460282489480742837
| 2025-04-16T18:44:42
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -14,694.424802
|
[
[
-1.05358766,
-0.26049098,
-4.97780845
],
[
-0.81328177,
-2.49706808,
-0.38941306
],
[
-0.70956308,
1.38650275,
-6.89500381
],
[
-1.18894624,
-5.07209866,
1.07138552
],
[
0.3545964,
4.64053996,
-1.89444308
],
[
-2.7223061,
-3.51116869,
2.2623971
],
[
1.55500344,
1.71669678,
0.96884455
],
[
-0.34997601,
-0.74040743,
1.47390958
],
[
1.02170863,
2.86471477,
-0.41510299
],
[
0.41095684,
-0.68503905,
2.08200992
],
[
1.41154962,
0.39814969,
2.39584343
],
[
2.214585,
1.94682833,
5.36867977
],
[
-0.99244974,
0.0655923,
-0.81853211
],
[
-1.66083031,
-2.20872169,
-2.46734335
],
[
-0.01533796,
0.57756507,
3.4882798
],
[
2.2683846,
1.02864863,
-2.83857181
],
[
-3.07053011,
-2.28542013,
1.59227984
],
[
4.10677658,
2.71266243,
-0.39479344
],
[
4.30692605,
3.80777119,
-1.5578412
],
[
0.22685191,
0.69465543,
0.09729076
],
[
-0.43390486,
0.89904387,
1.49025848
],
[
-1.26145282,
-2.16193117,
-0.77947756
],
[
-2.08395507,
-2.12793795,
2.91729435
],
[
-1.07770736,
-1.13423556,
-1.15182276
],
[
-1.30047306,
-0.80130992,
0.07499872
],
[
0.84369608,
0.72384715,
-0.6527216
]
] |
[] | null | null | null | null | null | null | 7.06873
| 3.46176
| null |
CO_9101437569445740269843183
|
9101437569445740269843183008732807203769054638844843695944973395845784810112408034555591976434748058030096571917564260027952853468558674989687550719625861
|
8338075267752335582854183712361844066975241584418697188860109138469813898357762871909721199676169141152294344438549352644720333019657073747770158069796244
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.09546424,
0.48111259,
-3.03111599
],
[
0.27386399,
0.8389006,
-1.75838142
],
[
0.98259876,
1.92580542,
-1.34961764
],
[
1.17404667,
2.89936052,
-2.48867294
],
[
0.95977117,
2.43854367,
-3.80801507
],
[
0.31130923,
1.30754121,
-4.21647562
],
[
-0.7857127,
-0.43820229,
-3.28428256
],
[
0.02907584,
0.07548397,
-1.07423655
],
[
1.52575795,
3.76413416,
-2.0737625
],
[
1.06238804,
3.15476833,
-4.72874953
],
[
-0.13363988,
1.10760023,
-5.29265526
],
[
1.40031899,
2.09684642,
-0.08447675
],
[
1.09092628,
1.49118472,
0.78735226
],
[
2.29458492,
3.05800376,
0.37353873
],
[
2.14438055,
3.42045596,
1.30703653
],
[
3.33606721,
3.61290526,
-0.35431196
],
[
4.14612783,
4.66454788,
0.15304001
],
[
3.77392488,
3.02191382,
-1.57849831
],
[
5.22913686,
5.07642514,
-0.48202262
],
[
3.9199043,
4.86953925,
1.19443638
],
[
4.89594646,
3.59650546,
-2.33805458
],
[
3.64501273,
2.01152897,
-1.73051144
],
[
5.56816406,
4.75252913,
-1.84510869
],
[
5.9214204,
5.80510864,
0.09737913
],
[
5.49444967,
3.2108084,
-3.18063812
],
[
6.51356134,
5.01051243,
-2.23565926
]
] |
[
false,
false,
false
] |
C14H12
|
C7H6
|
A7B6
|
[
"C",
"H"
] |
[
0.5384615384615384,
0.46153846153846156
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_stilbene_val_state2_1990",
"xxMD-CASSCF_stilbene_val_state1_1990",
"xxMD-CASSCF_stilbene_val_state0_1990",
"xxMD-DFT_stilbene_val_1990"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1001958560711361372651446
|
10019585607113613726514464839634160037912743269651835705212091644588432004253651783078032955126685646813487696200868936780248702976610149257691773779582327
| 2025-04-16T22:04:30
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -32,151.189772
|
[
[
0.25842578,
-3.48372796,
-0.73595438
],
[
3.44339951,
1.02842396,
-1.59103876
],
[
1.00898613,
1.61101787,
0.5098862
],
[
1.11563248,
-1.69205017,
-0.48623786
],
[
-1.72198664,
-0.48080202,
-0.1046603
],
[
-1.05638763,
1.30405612,
0.27898361
],
[
-1.62212983,
-0.0546175,
1.03961181
],
[
-0.18388278,
2.47983972,
0.98107042
],
[
-1.44412127,
2.35262761,
-0.71606434
],
[
-0.13529176,
-1.23901387,
0.78815219
],
[
0.19305576,
3.42406682,
0.17023751
],
[
-0.07156542,
-4.50054985,
0.09715159
],
[
0.84015971,
-3.51409655,
-1.7829331
],
[
1.07520298,
-0.02739207,
-2.46980475
],
[
-0.21352886,
1.57346176,
-0.11761949
],
[
-1.24402304,
-0.29713493,
3.45846594
],
[
-0.06874847,
1.06325168,
0.08835915
],
[
0.04589414,
0.67486904,
-1.8133414
],
[
0.61939026,
-1.33021398,
1.37301375
],
[
-0.8468292,
1.11110276,
1.00689275
]
] |
[] | null | null | null | null | null | null | 4.502167
| 2.532321
| null |
CO_2070782613560231968997861
|
2070782613560231968997861510496355679612943715407807987047141503854211574107785485143094023963888169575940310982464958604356909112074749024863796642635292
|
7756371692074366786652482049049548178977225093438830194591316458487704689249819433777060160028805619799335457374423770622348410835785193996605163246709538
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.61613853,
-1.24070866,
0.51860546
],
[
-1.31952394,
-0.92808918,
0.51381269
],
[
-1.09500937,
0.47880318,
0.67766662
],
[
-2.29792179,
1.18542528,
0.83324335
],
[
-3.67653104,
0.12095612,
0.78127141
],
[
-2.81386822,
-2.31362936,
0.2727844
],
[
-0.41943717,
-1.48695068,
0.09551453
],
[
-2.40812189,
1.94400136,
1.5131353
],
[
0.08753512,
1.27599817,
0.97910039
],
[
-0.00616143,
2.7277111,
0.79760214
],
[
0.08639401,
3.65998446,
1.95773901
],
[
0.29250909,
5.18777379,
2.06055789
],
[
-0.14605418,
3.20616907,
3.31680999
],
[
0.20893438,
5.72900326,
3.89586054
],
[
1.13586575,
5.4127494,
1.41482009
],
[
0.1137858,
4.03046185,
4.32832751
],
[
-0.2906545,
2.09984017,
3.45720005
],
[
0.01391652,
3.73090357,
5.43127613
],
[
1.05133054,
1.0046782,
1.31554187
],
[
-0.1849403,
2.90409002,
-0.28427171
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
] |
[
6,
6,
6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_dithiophene_val_state1_3412",
"xxMD-CASSCF_dithiophene_val_state0_3412",
"xxMD-CASSCF_dithiophene_val_state2_3412",
"xxMD-DFT_dithiophene_val_3412"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002066951870753099482503
|
10020669518707530994825035401908200169288875984161731094753859417414911884992958976485603926859782538025343306296155442254816159309465029786369871697606245
| 2025-04-16T16:28:49
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -15,564.659803
|
[
[
-0.09985712,
-0.45115761,
-2.12734217
],
[
1.24573537,
-0.82303184,
1.36882931
],
[
-1.85314232,
2.12873739,
-0.4951331
],
[
-1.14035745,
0.1978203,
0.64973389
],
[
6.05896051,
-1.37512795,
-2.69670339
],
[
0.92007158,
-0.09318428,
0.87710485
],
[
0.97824225,
-0.11288603,
0.51210798
],
[
-0.69704553,
0.75976417,
0.48326203
],
[
1.26527491,
-1.41052962,
-1.52252561
],
[
-1.98464137,
0.82592736,
0.16609014
],
[
-2.47113928,
0.79262285,
1.19858893
],
[
1.00264664,
-1.70278416,
0.56059113
],
[
-1.30093836,
3.67999465,
-2.02516322
],
[
-1.99002466,
4.4583771,
-2.24979683
],
[
0.29546092,
0.91485237,
1.34494023
],
[
0.11426768,
-0.80635533,
-0.46295546
],
[
0.05018768,
-2.44976388,
1.83528732
],
[
0.57588239,
-1.82999975,
0.22029896
],
[
-1.96410436,
-1.52231355,
6.72713589
],
[
-0.45681568,
-1.88719239,
0.43832345
],
[
0.01630041,
0.05099814,
-0.71597873
],
[
2.56752628,
1.85794817,
-6.43692283
],
[
1.98122069,
-2.93882573,
-1.29663393
],
[
-3.16554383,
1.70282523,
3.62500409
]
] |
[] | null | null | null | null | null | null | 7.174827
| 2.978345
| null |
CO_6935831484072901873845639
|
6935831484072901873845639011672902494055525734170818984628581524817579797367700086687661241810433041474142869862066607936944476536608396245366702464972708
|
4331820955104007700146592242072592596176808024455366294513523847182891446231186407661410465289279212622060293479158156160173711137308242758492288759449080
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.40796988,
2.87461764,
-1.72325896
],
[
-4.45267763,
2.22738346,
-2.54820042
],
[
-3.08811039,
2.23584512,
-2.11902111
],
[
-2.61618203,
3.07775572,
-1.1121112
],
[
-3.68027238,
3.56687555,
-0.12094448
],
[
-4.96826387,
3.50083116,
-0.56145999
],
[
-6.47773325,
2.92562659,
-2.04600339
],
[
-4.60882198,
1.55455112,
-3.41389552
],
[
-2.32667303,
1.83213728,
-2.69092046
],
[
-3.0178017,
3.76933716,
0.75571246
],
[
-5.57824148,
3.9342073,
0.14346267
],
[
0.39854967,
2.89089474,
-2.786114
],
[
0.58173663,
4.22224407,
-3.0738904
],
[
1.29263665,
1.94047782,
-3.45153194
],
[
0.98386639,
4.63466277,
-4.37138614
],
[
0.25255298,
5.00843904,
-2.35600467
],
[
1.75411736,
2.4239171,
-4.73648719
],
[
1.37749822,
1.01227732,
-2.99115008
],
[
1.48211372,
3.6815796,
-5.26614314
],
[
1.08553808,
5.75524121,
-4.62572037
],
[
2.41531954,
1.70796496,
-5.20692678
],
[
1.78762358,
4.10242839,
-6.06380366
],
[
-1.22800362,
3.21214752,
-0.82710554
],
[
-0.15356576,
2.61624115,
-1.56814625
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
6,
6,
6,
1,
6,
1,
6,
1,
1,
1,
7,
7
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_azobenzene_val_state2_2004",
"xxMD-CASSCF_azobenzene_val_state1_2004",
"xxMD-CASSCF_azobenzene_val_state0_2004",
"xxMD-DFT_azobenzene_val_2000"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_1002281461601829294816821
|
10022814616018292948168213617890773298585197100551192236918811855160505915361660286606994035353617794075437916779378813061647661051905346467270930978141015
| 2025-04-16T18:14:52
|
DS_d1nmrzy4csx1_0
| 1
|
Psi4
|
DFT-M06
| -7,257.858446
|
[
[
-7.22039645,
-5.38593544,
-2.42499692
],
[
2.38672513,
-5.22344811,
1.07925815
],
[
5.03234651,
-3.76819149,
-2.14532022
],
[
1.98222362,
3.70719791,
1.63984577
],
[
-1.97062774,
4.36624425,
-0.35795176
],
[
-1.04250904,
4.0407777,
-0.87514695
],
[
1.66767211,
0.51645831,
0.23232967
],
[
-2.71375677,
0.67111341,
2.52229645
],
[
1.88168755,
1.07971692,
0.31344405
]
] |
[] | null | null | null | null | null | null | 9.328614
| 4.790351
| null |
CO_2912779933594467525587722
|
2912779933594467525587722272677502900330377418337374066832397240453600864573224487141006901080577776865652147007556762770948632958763664855414333851277928
|
9141861841364694416666285400796990646305195114720656527608304165842310082747629389449429669503113215982444962928723944569873026130746028795630213738348222
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.62897108,
0.00597831,
0.13027054
],
[
-1.34407206,
-0.47133894,
0.33192266
],
[
-0.20834056,
-0.03257384,
-0.1833508
],
[
-3.73242744,
0.59713437,
0.23331812
],
[
0.25996526,
1.17053328,
-0.03601808
],
[
-1.22099504,
-1.7838881,
0.50364544
],
[
-3.09494815,
-0.96456135,
-0.41952613
],
[
0.67057627,
-0.60732053,
-0.86192789
],
[
-0.60951302,
1.63305445,
0.22047127
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_val_state2_5506",
"xxMD-CASSCF_malonaldehyde_val_state1_5506",
"xxMD-CASSCF_malonaldehyde_val_state0_5506",
"xxMD-DFT_malonaldehyde_val_5506"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT validation. ColabFit, 2023. https://doi.org/10.60732/bd646241
Cite this dataset
Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT validation. ColabFit, 2023. https://doi.org/10.60732/bd646241This 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_d1nmrzy4csx1_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
xxMD-DFT validation
Description
Validation dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.
Dataset authors
Zihan Pengmei, Yinan Shu, Junyu Liu
Publication
https://doi.org/10.1038/s41597-024-03019-3
Original data link
https://github.com/zpengmei/xxMD
License
CC-BY-4.0
Number of unique molecular configurations
21605
Number of atoms
402142
Elements included
C, H, N, O, S
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
- 27
Size of downloaded dataset files:
24.4 MB
Size of the auto-converted Parquet files:
24.4 MB
Number of rows:
43,216