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_1002517634553307808226932
|
10025176345533078082269323718544282453561193889570316852696939597844102119054816435357096807695721367314355268824772131702267930536129586735889473560579277
| 2025-04-16T20:58:52
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,296.279086
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1493427000582047550485567
|
149342700058204755048556745877249473289548789322819216761351006424821957635232779921946868821313482245908527067515306623865037514702900218549589745720043
|
8044276964826643682180885948771189464552887066838422909797459559896224775995307066840817417906082380362297462537655738991212352760871862170411635707324400
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8333114796,
-2.0581425925,
-1.1926715491
],
[
-0.5282074896,
-1.5715971025,
0.2234801909
],
[
-0.0557130096,
-0.1887391125,
0.2668641209
],
[
-0.8207583196,
0.9536677875,
0.1090625209
],
[
0.0684079004,
2.0067674875,
0.1628000009
],
[
1.3564366404,
1.5490777075,
0.3445079809
],
[
1.2450308204,
0.2314176075,
0.3990735309
],
[
-1.1706962096,
-3.1037605725,
-1.1673511791
],
[
0.0605587804,
-1.9973483425,
-1.8282221291
],
[
-1.6247236096,
-1.4548735625,
-1.6578527591
],
[
0.2526762004,
-2.1924238225,
0.6856307509
],
[
-1.4200399396,
-1.6502109125,
0.8635638209
],
[
-1.8979330696,
0.9094775275,
-0.0144191891
],
[
-0.1524223996,
3.0681188975,
0.0875970409
],
[
2.0605462404,
-0.4740285025,
0.5409807609
]
] |
[
false,
false,
false
] |
C5H8N2
|
C5H8N2
|
A8B5C2
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
7,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0692/MD_9747008159839939705840692.json
| null |
{"aniso_di_pol": 29.75066423685947, "di_moment_1": -0.9747, "di_moment_2": -1.3979, "di_moment_3": -0.1413, "di_pol_1": 76.70680303785304, "di_pol_2": 88.34009943124977, "di_pol_3": 56.97977447431966, "di_pol_4": 4.251140975797578, "di_pol_5": 4.303778584800297, "di_pol_6": 2.666975956735166, "homo_energy": -0.244, "iso_di_pol": 74.00889231447415, "lumo_energy": -0.002, "quad_moment_1": -0.1168, "quad_moment_2": 1.3149, "quad_moment_3": -1.1982, "quad_moment_4": -3.8074, "quad_moment_5": -0.0746, "quad_moment_6": -0.9695, "hash": "9747008159839939705840692639713864199430931502188264051245994662982363710778902163621550447850748089125406566027705623951592191586193616674286748533014265", "id": "MD_9747008159839939705840692"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002571965289292434497389
|
10025719652892924344973890125717728608692698481429334212162057762514284118702002191044346362914114631652155223910579988668106490640141832117039033218354745
| 2025-04-16T17:38:30
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,300.382973
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3211660183967249509102857
|
3211660183967249509102857376684950151515805188379846733392047848051940034300608786263683706794949159468378710460829604912923184217458068050090940274133691
|
12249057225083300108359970251524880561237601141491030131612719339897101755364436004891195323819421569439753955123266078117606953774608579443003839807433523
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4743304585,
-0.1153034088,
-0.5863794579
],
[
-1.0943302285,
-0.0809919888,
-1.0568098479
],
[
-0.2061515085,
0.9579499012,
-0.3098567479
],
[
0.6415283115,
-0.1531397888,
0.1384096421
],
[
-0.1977360385,
-1.2076163088,
-0.4539805179
],
[
1.6772829615,
-0.1666835488,
1.0125240221
],
[
2.1799534315,
0.8362030012,
1.5152471021
],
[
-2.9898185085,
-0.8614368688,
-1.0612497779
],
[
-2.9467763985,
0.7583794112,
-0.8341785879
],
[
-0.9772995785,
-0.0101403788,
-2.1534349079
],
[
-0.7218523085,
1.4664779012,
0.5198791321
],
[
0.3194561815,
1.6961226812,
-0.9326922479
],
[
0.3254024415,
-1.8481870088,
-1.1799267879
],
[
-0.7287600185,
-1.8224682788,
0.2896519521
],
[
2.0352446515,
-1.2052174088,
1.2145016721
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
7,
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2623/MD_4315190041595291212552623.json
| null |
{"aniso_di_pol": 27.406442915858396, "di_moment_1": -1.3665, "di_moment_2": -0.8452, "di_moment_3": -1.4736, "di_pol_1": 77.81075625066555, "di_pol_2": 68.68161789293767, "di_pol_3": 63.86542548461536, "di_pol_4": 2.247189550076676, "di_pol_5": 13.62670768185945, "di_pol_6": 3.076658393788537, "homo_energy": -0.266, "iso_di_pol": 70.11926654273952, "lumo_energy": -0.008, "quad_moment_1": -2.0011, "quad_moment_2": 2.6236, "quad_moment_3": -0.6225, "quad_moment_4": -4.3132, "quad_moment_5": -0.7509, "quad_moment_6": -2.4123, "hash": "4315190041595291212552623158315231465670302180540081038869529834662860145312455098737538176256914193281109962259353519966767565928558033977046921701716686", "id": "MD_4315190041595291212552623"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002554371248248996727601
|
10025543712482489967276011519920992279042848100086879802420711479947433142713919424516862868784843450595037741968898778645864317508135963074127742210468841
| 2025-04-16T18:33:38
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,361.574798
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4875845446967824371975625
|
4875845446967824371975625087978966667917026906577693222425376558349132055751518599428846896607691339649734387592597124470848429125667106069621197479621952
|
305765129876244284225703592053085132579476883941499341951492385192715572147254969667961252202727207001429863344268059677805035059621321420042977062449769
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5564979378,
-1.6415786416,
1.4048756367
],
[
-1.1215780778,
-1.4831148016,
-0.0567393833
],
[
-0.5711696478,
-0.1749990216,
-0.3908218133
],
[
-1.4735991978,
0.9646805684,
-0.4365803933
],
[
0.7801372522,
0.0462797184,
-0.2671122533
],
[
1.3170530422,
1.2125134384,
-0.2581023333
],
[
2.7650829722,
1.2643335184,
-0.2302350733
],
[
-1.9591543078,
-2.6506635516,
1.5756764667
],
[
-2.3404825278,
-0.9192456416,
1.6729293867
],
[
-0.7057675378,
-1.4904579316,
2.0849754267
],
[
-1.9782971278,
-1.6732553916,
-0.7255476733
],
[
-0.3570364478,
-2.2367733916,
-0.3024048133
],
[
-2.3900098478,
0.6798825784,
-0.9732031433
],
[
-0.9702683178,
1.7838545684,
-0.9636490933
],
[
-1.7472073978,
1.3321914184,
0.5683605367
],
[
1.3668522522,
-0.8928265516,
-0.2070678633
],
[
3.1038129022,
1.8754225984,
0.6226936667
],
[
3.1453505722,
1.7571863284,
-1.1407038033
],
[
3.2497539622,
0.2684818784,
-0.1548412633
]
] |
[
false,
false,
false
] |
C5H12N2
|
C5H12N2
|
A12B5C2
|
[
"C",
"H",
"N"
] |
[
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] |
[
6,
6,
7,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9823/MD_1273910296585128416599823.json
| null |
{"aniso_di_pol": 39.627696029173265, "di_moment_1": -0.4435, "di_moment_2": -0.8453, "di_moment_3": 0.1206, "di_pol_1": 102.4176164107893, "di_pol_2": 87.21224133520364, "di_pol_3": 67.49063216198556, "di_pol_4": 13.8289489464916, "di_pol_5": -2.762321310894965, "di_pol_6": -4.231776004995829, "homo_energy": -0.225, "iso_di_pol": 85.70682996932617, "lumo_energy": 0.0, "quad_moment_1": 2.1406, "quad_moment_2": -0.9185, "quad_moment_3": -1.2221, "quad_moment_4": -0.6284, "quad_moment_5": 0.1999, "quad_moment_6": -0.0786, "hash": "12739102965851284165998235948249358891583798081724768754632636690699101877745944631698445888152920233131408757799998221847271227801522170874368233384826809", "id": "MD_1273910296585128416599823"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002692968453300906453828
|
10026929684533009064538283316994741729567464407573364265685058063030226809824658903842941553535637778868244230325457050135296048816171644341802939248310443
| 2025-04-17T17:45:49
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -7,282.158963
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1288693678513166334842929
|
12886936785131663348429294810460420393153047719735999338177611151818776782894545800404405068524799806304558201447472443506564098366015761177097472306384289
|
8523567670807745858740109859557522975967761978545389934288703081809975456425506898036427738434042144130280789446034024297558230476030784654873340499007543
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9754449609,
0.0452192654,
0.3630155115
],
[
-1.5230166509,
-0.0033753346,
0.3606915015
],
[
-0.3068862909,
-0.0346124646,
0.3461337815
],
[
1.1291865291,
-0.0768723346,
0.3721244815
],
[
1.9172332391,
-0.6348773746,
-0.7518691485
],
[
1.8518487491,
0.7837166254,
-0.5543328185
],
[
-3.3352533909,
1.0032545754,
-0.0406431685
],
[
-3.3731469909,
-0.0591689046,
1.3833504415
],
[
-3.4034110709,
-0.7610225146,
-0.2508070485
],
[
1.5828509991,
-0.1162440846,
1.3694426615
],
[
1.3806249891,
-1.0115634346,
-1.6283123285
],
[
2.8871142791,
-1.0978791846,
-0.5389447785
]
] |
[
false,
false,
false
] |
C5H6O
|
C5H6O
|
A6B5C
|
[
"C",
"H",
"O"
] |
[
0.4166666666666667,
0.5,
0.08333333333333333
] |
[
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9269/MD_1302030483855152071269269.json
| null |
{"aniso_di_pol": 45.877034356425476, "di_moment_1": -0.5222, "di_moment_2": -0.7011, "di_moment_3": 0.1933, "di_pol_1": 94.66866971423262, "di_pol_2": 49.62792105392286, "di_pol_3": 52.38855748598376, "di_pol_4": -3.281127322100597, "di_pol_5": -7.096066127787394, "di_pol_6": 1.769501497322102, "homo_energy": -0.272, "iso_di_pol": 65.56171608471308, "lumo_energy": 0.001, "quad_moment_1": 3.947, "quad_moment_2": -3.0279, "quad_moment_3": -0.9191, "quad_moment_4": -3.2869, "quad_moment_5": 0.3838, "quad_moment_6": 1.3676, "hash": "13020304838551520712692694268886547515310578961708527180120733675935873696267891862796457377775019057169286193518791107156159776949021794442932752692251330", "id": "MD_1302030483855152071269269"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002786517401466986090731
|
10027865174014669860907317821082547639084965035322329595778598284518621816349086637293361782202635984010529019400512762700910963632071211633066033858094418
| 2025-04-16T16:03:23
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,229.446166
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1023613650503108120971630
|
10236136505031081209716308953670584604034304113880785027803790036167261389067384248402810153697232491369081585397924044591778779031273994686080682567067854
|
10762554829374324734112513933155468644102678856969776113618570781864120294581705347769471405703525370684476068306623567399981192010018623434636482195845653
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5389116302,
0.5679620164,
-0.0053478153
],
[
-0.0333181702,
0.4830045464,
-0.0007627653
],
[
0.6615085398,
-0.6864658436,
0.0042450747
],
[
0.0112437998,
-1.9456611136,
0.0066809647
],
[
-0.5168975402,
-2.9906663636,
0.0090504447
],
[
0.7005642298,
1.7072570564,
-0.0039603453
],
[
1.2621580798,
2.7337694964,
-0.0072209953
],
[
-1.8791992802,
1.6076650764,
0.0262902347
],
[
-1.9531748502,
0.0323953764,
0.8601167647
],
[
-1.9431445102,
0.0924590764,
-0.9101067253
],
[
1.7521742498,
-0.6908214336,
0.0057628947
]
] |
[
false,
false,
false
] |
C5H4N2
|
C5H4N2
|
A5B4C2
|
[
"C",
"H",
"N"
] |
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2946/MD_1325858464726968256392946.json
| null |
{"aniso_di_pol": 65.3067026458854, "di_moment_1": -0.382, "di_moment_2": 0.156, "di_moment_3": -0.0029, "di_pol_1": 63.96582465165742, "di_pol_2": 115.0292730815312, "di_pol_3": 45.09017853347275, "di_pol_4": 10.60123561262115, "di_pol_5": 0.039457245844055, "di_pol_6": -0.245483364429554, "homo_energy": -0.316, "iso_di_pol": 74.69509208888712, "lumo_energy": -0.11, "quad_moment_1": 6.1816, "quad_moment_2": -10.8624, "quad_moment_3": 4.6808, "quad_moment_4": -7.2103, "quad_moment_5": 0.0303, "quad_moment_6": 0.0397, "hash": "13258584647269682563929466997692157267898482417466445426257280985275418414086149914361032445548400156232244122967415992279638105601240144198686705921982320", "id": "MD_1325858464726968256392946"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002741366321770552633410
|
10027413663217705526334103510636296990205626701879095597491935035785102944605799701061235934866347406923165137325825677200559643077537276844673263462199099
| 2025-04-16T18:23:00
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,323.487582
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5034282128964509118465859
|
5034282128964509118465859792180177936711726909518825703369776812456621625147494546609009115518792417237204205167831335744671657969979164714350954546899529
|
4073135191810967537502515284308941983550694491690053436248785940035562477836137518900900496590071207804914992921669496250952900736541782821053501140443744
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6124809218,
-1.8988719456,
0.5681072717
],
[
-1.1508498518,
-0.6322039456,
-0.0414674083
],
[
-2.4586908718,
-0.5037225156,
-0.3513340783
],
[
-0.2620933818,
0.4150417644,
-0.3456340783
],
[
1.0598010382,
0.6792509644,
0.0327368917
],
[
1.5980714282,
1.9224134944,
-0.6409630083
],
[
1.8297955582,
0.0318255944,
0.8370404417
],
[
0.2743403882,
-2.2651200256,
0.0321355117
],
[
-1.3879181018,
-2.6727343556,
0.5239100117
],
[
-0.3440796318,
-1.7660988156,
1.6272253117
],
[
-3.1480559418,
-1.3264959256,
-0.1774293383
],
[
-2.8627515318,
0.4109843144,
-0.7878364383
],
[
-0.6893370118,
1.1557216444,
-0.8971343683
],
[
1.0127747082,
2.8102876944,
-0.3551941283
],
[
1.5599308982,
1.8311665544,
-1.7368302883
],
[
2.6357310082,
2.0685106744,
-0.3271267183
],
[
1.3603450582,
-0.7754895856,
1.2559578917
]
] |
[
false,
false,
false
] |
C5H10N2
|
C5H10N2
|
A10B5C2
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3503/MD_1939679775841599976383503.json
| null |
{"aniso_di_pol": 46.79376060651845, "di_moment_1": -0.7777, "di_moment_2": 0.1293, "di_moment_3": -0.4933, "di_pol_1": 108.0131111308266, "di_pol_2": 79.41182386659149, "di_pol_3": 66.62962785747975, "di_pol_4": 8.60445072723727, "di_pol_5": 10.81520494592887, "di_pol_6": -9.480416881998535, "homo_energy": -0.233, "iso_di_pol": 84.68485428496595, "lumo_energy": -0.004, "quad_moment_1": -4.5637, "quad_moment_2": 5.0122, "quad_moment_3": -0.4485, "quad_moment_4": 0.4669, "quad_moment_5": -1.9529, "quad_moment_6": -3.2592, "hash": "1939679775841599976383503059257093029321859403433944870627500793888703598395458201033611945748460693565184604129332097307280370130818314582422233015527666", "id": "MD_1939679775841599976383503"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002832362054582664305981
|
10028323620545826643059810392963698887482272251205599218889895465896143211479287001580011231317361618252264617183264396649258967958282953485633131291565857
| 2025-04-16T18:35:06
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,344.562879
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6413432734832567250168309
|
6413432734832567250168309651763228383442602103200793702060270123970395175995687142284557179811820051591519384147808231354915585034243461735017018790335561
|
3715696358016700244294302573024154759337230928046736040320786636183728372018753585465218569351973912060746199706374112013366400725473010054948973930650053
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.2616002669,
0.3346600346,
-0.6340425825
],
[
-1.8492175269,
0.0150203846,
-0.2381445725
],
[
-0.8062812069,
0.7676534146,
-0.6263625525
],
[
0.5246220231,
0.6016068046,
-0.3471859125
],
[
0.8419348731,
-0.5348538954,
0.4735672375
],
[
2.2784572631,
-0.5945649554,
0.6893559475
],
[
3.4693871531,
-0.6849976454,
0.8961906275
],
[
-3.7188868669,
-0.4914557354,
-1.2019035125
],
[
-3.3089757469,
1.2369757946,
-1.2601776425
],
[
-3.8995947569,
0.5051644746,
0.2479779875
],
[
-1.6996131469,
-0.8674369554,
0.3878036975
],
[
-0.9362785369,
1.6541107146,
-1.2524711425
],
[
0.4925908431,
-1.4602602654,
-0.0217338725
],
[
0.3142057831,
-0.4527413854,
1.4423334875
],
[
4.5234945131,
-0.7547151054,
1.0722736675
]
] |
[
false,
false,
false
] |
C6H8O
|
C6H8O
|
A8B6C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.5333333333333333,
0.06666666666666667
] |
[
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5114/MD_1050656921000891724355114.json
| null |
{"aniso_di_pol": 57.4601472302122, "di_moment_1": -0.3222, "di_moment_2": -0.3209, "di_moment_3": 0.1794, "di_pol_1": 116.8995570920959, "di_pol_2": 64.02054786700877, "di_pol_3": 61.79805578361353, "di_pol_4": -3.200207001954096, "di_pol_5": 9.551651075062166, "di_pol_6": -5.118273253882973, "homo_energy": -0.247, "iso_di_pol": 80.90605358090606, "lumo_energy": 0.001, "quad_moment_1": 3.2972, "quad_moment_2": -1.362, "quad_moment_3": -1.9352, "quad_moment_4": -1.1582, "quad_moment_5": 1.5688, "quad_moment_6": -1.2813, "hash": "10506569210008917243551143283689075464752524804793753264094640212747440658349555809522099082877144288041010097305076677490831884146681600424073540212779742", "id": "MD_1050656921000891724355114"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002983181562473105515205
|
10029831815624731055152050304471455697158189140406771800324623693507023441965809731905400964216151375739710183477633137867553480188158300526492096049268168
| 2025-04-16T17:52:43
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,353.371084
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1170418131876357727013056
|
11704181318763577270130560105511846115601905395907802217963853122839381683626682702577667039654396318039998208991924891790361404401580165787396607644211752
|
6342605738797155778190847922217372200452613748970688654286573597728038304411335443871509885022512081240668888129177490488837833245999658596535829720821514
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0637626816,
0.585154399,
0.4962704292
],
[
-0.6409164616,
0.361174889,
0.1501549792
],
[
0.1058839284,
-0.743113341,
-0.0207938508
],
[
-0.1828378516,
-2.193024031,
0.0707905792
],
[
1.3941650284,
-0.385321661,
-0.4608911908
],
[
1.4603238384,
1.014779219,
-0.1745006808
],
[
0.1157765884,
1.504378079,
-0.1677297208
],
[
-2.5768817616,
-0.371370631,
0.6540977792
],
[
-2.5781615316,
1.122891969,
-0.3162922808
],
[
-2.1679578516,
1.191638309,
1.4091898992
],
[
0.4709998784,
-2.689147651,
0.8045205792
],
[
-0.0187847016,
-2.683326661,
-0.9022722308
],
[
-1.2254754116,
-2.359685531,
0.3679659992
],
[
2.0392216284,
1.527490719,
-0.9537006708
],
[
1.9053621884,
1.159231319,
0.8339294792
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5054/MD_1171870520620490069295054.json
| null |
{"aniso_di_pol": 24.436303475166692, "di_moment_1": -0.3248, "di_moment_2": -0.2618, "di_moment_3": 0.2699, "di_pol_1": 75.12643692998618, "di_pol_2": 78.39423896791799, "di_pol_3": 54.31428488805039, "di_pol_4": -3.108145827890397, "di_pol_5": -4.149183332590126, "di_pol_6": 1.24764490857341, "homo_energy": -0.21, "iso_di_pol": 69.27832026198485, "lumo_energy": 0.001, "quad_moment_1": 1.5472, "quad_moment_2": -0.2449, "quad_moment_3": -1.3024, "quad_moment_4": 2.3367, "quad_moment_5": -0.1964, "quad_moment_6": -0.2284, "hash": "11718705206204900692950546744601631794001485834848453882741733174277919592201973023326112632852838405907011483311303235187666368246571965859018180632531863", "id": "MD_1171870520620490069295054"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003008973615431139160862
|
10030089736154311391608626474294329019289705939768903080086542350813747351989566196914945900740249918123349276941753800100156286912912534879075600905036677
| 2025-04-16T17:33:30
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -18,060.912713
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1159853408910251687570164
|
11598534089102516875701640769093598628900454019659845902680823304477654887096718145405077334964085547102607734898548524328677203247909110818243310727506426
|
6408372427007545060732167154038645531976872143399565620739133415476194071535863744830982548848372293561662547887426529898209750418987703924202357030390579
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3277391408,
-1.7971993826,
0.857359944
],
[
-0.7354521808,
-0.8019354626,
-0.002993026
],
[
-2.0120189408,
-1.0075039526,
-1.075065786
],
[
-0.0111385408,
0.3546890074,
0.044842174
],
[
1.2735184492,
0.5070913674,
0.737279094
],
[
1.9325180592,
1.7489438374,
0.360537424
],
[
2.4723998092,
2.7859922774,
0.041048374
],
[
0.1299161592,
-1.5507382826,
1.732888234
],
[
-0.9830778608,
-2.5714310726,
0.913295694
],
[
-0.2513654408,
1.0365137474,
-0.669564156
],
[
1.9341790692,
-0.3471341326,
0.500506354
],
[
1.1222191092,
0.5096469374,
1.833580954
],
[
2.9546709692,
3.7002265574,
-0.240300526
]
] |
[
false,
false,
false
] |
C4H6N2S
|
C4H6N2S
|
A6B4C2D
|
[
"C",
"H",
"N",
"S"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
7,
6,
16,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1832/MD_7163623955891959084421832.json
| null |
{"aniso_di_pol": 55.99956097129491, "di_moment_1": 1.5004, "di_moment_2": 0.3636, "di_moment_3": 1.3815, "di_pol_1": 99.1868360089583, "di_pol_2": 100.3996743558157, "di_pol_3": 79.04799079797304, "di_pol_4": 25.24073994782889, "di_pol_5": 15.6054671770909, "di_pol_6": -4.568184364685691, "homo_energy": -0.231, "iso_di_pol": 92.87816705424902, "lumo_energy": -0.013, "quad_moment_1": -4.578, "quad_moment_2": 4.2961, "quad_moment_3": 0.2819, "quad_moment_4": 1.1458, "quad_moment_5": -2.4536, "quad_moment_6": -5.5423, "hash": "7163623955891959084421832615953446292994476366977618618883275696520575331720423307290840345979415747740313131801516605405102431075756315592177697735898811", "id": "MD_7163623955891959084421832"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003030604080448644844092
|
10030306040804486448440928336448220632530108061425181179648231950676362082089655464823469454301805900585434924377057575499422996295913010538584667017294207
| 2025-04-16T16:48:30
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,352.900775
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1142235140215370866271139
|
11422351402153708662711398725290589564391044975121145432188167628238723553746028975230363721450783606618596273679297348343491404376801803406350585463176818
|
10710721000221351422221791498136503888182606632714712155674411858936530326679742720633342558435300190480762596494375496112273519409472382362109527234975923
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.623800571,
-0.134098015,
-0.0180039534
],
[
0.689601571,
-1.180718965,
0.5888273266
],
[
-0.458466239,
-1.466710855,
-0.2387750334
],
[
-1.474931799,
-0.542368655,
-0.1161835334
],
[
-1.364142999,
0.775142665,
0.1436476666
],
[
-0.208006309,
1.520548605,
0.2473897366
],
[
0.861541231,
1.055027435,
-0.6032340234
],
[
2.231370321,
-0.578962955,
-0.8224582634
],
[
2.317769521,
0.201030945,
0.7695618166
],
[
1.208279911,
-2.141870885,
0.7141753966
],
[
0.327181581,
-0.846823165,
1.5751324366
],
[
-2.462736729,
-0.983302695,
-0.2562890134
],
[
-2.263893649,
1.371555165,
0.3002379266
],
[
1.528080981,
1.919046795,
-0.7365064434
],
[
0.430517001,
0.790718005,
-1.5830923834
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9982/MD_2146027486818636700599982.json
| null |
{"aniso_di_pol": 16.829754606203743, "di_moment_1": 0.4543, "di_moment_2": -0.0376, "di_moment_3": -0.0061, "di_pol_1": 74.08240912699777, "di_pol_2": 71.49284762394717, "di_pol_3": 56.39418342702857, "di_pol_4": -0.218726692521516, "di_pol_5": -0.318488175094785, "di_pol_6": -1.733820732056242, "homo_energy": -0.229, "iso_di_pol": 67.32314672599117, "lumo_energy": 0.002, "quad_moment_1": 3.5612, "quad_moment_2": -2.6734, "quad_moment_3": -0.8878, "quad_moment_4": -0.531, "quad_moment_5": -0.1793, "quad_moment_6": -1.703, "hash": "2146027486818636700599982010368647587366991107087724625247436504642411578494996320302912025061247637605888227697373297999549117122446820655622618812572596", "id": "MD_2146027486818636700599982"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003068931379139176688226
|
10030689313791391766882263896400169505135852130080063178258045116837857813854221611592527170438060250523977255707194859473879158226872714078821256735420077
| 2025-04-16T16:29:31
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,776.453906
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8668274304454431622106466
|
8668274304454431622106466321901107781100147221509173149312359079159975377351211248915094937728879674853169401469921870450003739966999422573897499062627511
|
2109969820881109658379683473157087967430532782002349320003019028867685067972607958441106630100256671863937139190228686282753351914533158725907275666902205
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.293172099,
0.0890100538,
-0.6117318238
],
[
-1.117665889,
0.1664521338,
-0.3014354838
],
[
-0.254220869,
-0.9071729062,
-0.0441833238
],
[
1.033946121,
-0.4651564662,
0.2868780762
],
[
1.990547361,
-1.1684516162,
0.5596313662
],
[
0.963804391,
1.0349660638,
0.2291815162
],
[
-0.281155289,
1.4004467938,
-0.1111499138
],
[
-0.528222219,
-1.8846040262,
-0.0914353038
],
[
1.831563731,
1.6539784938,
0.4439035162
],
[
-0.696373529,
2.3961172238,
-0.2472264538
]
] |
[
false,
false,
false
] |
C4H3NO2
|
C4H3NO2
|
A4B3C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.3,
0.1,
0.2
] |
[
8,
6,
7,
6,
8,
6,
6,
1,
1,
1
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1757/MD_7328400493567720773841757.json
| null |
{"aniso_di_pol": 44.23069010330231, "di_moment_1": 0.1914, "di_moment_2": 0.6817, "di_moment_3": 0.0331, "di_pol_1": 81.32069147394891, "di_pol_2": 59.62860589370482, "di_pol_3": 39.2769776585016, "di_pol_4": -7.283527635204502, "di_pol_5": 12.26753834041649, "di_pol_6": -2.550981625135788, "homo_energy": -0.308, "iso_di_pol": 60.07542500871845, "lumo_energy": -0.108, "quad_moment_1": -7.1658, "quad_moment_2": 6.2253, "quad_moment_3": 0.9404, "quad_moment_4": 4.2188, "quad_moment_5": -2.4455, "quad_moment_6": 1.0022, "hash": "732840049356772077384175748899038216853673875340915634117835694097668923024251835748399941677966499008508602988873320861176845451593735044991507018377947", "id": "MD_7328400493567720773841757"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003152899916160489228621
|
10031528999161604892286213212042585459740887584172099204457166993283803421964522301448953017070081979602417763909287428885875371750126524360174328673900689
| 2025-04-16T16:08:33
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,294.931158
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1145454934647231483128288
|
11454549346472314831282885593088428133894038591411200249948173286032526758857127637232554311391993275141240032847983688586718330174945820858222047330106236
|
11068832192794907002362365290981013369953691796271437329499743207590543601499247830135180869368321006582513823420307492795401453945661999048106139984751559
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2689688125,
-2.7431471894,
-0.6672070876
],
[
-0.7925450225,
-1.5142497794,
-0.0609728276
],
[
0.1789081475,
-0.4567762394,
-0.0115902576
],
[
0.2904638875,
0.4421535606,
-1.2085342476
],
[
-0.3747264625,
0.9620061606,
0.0614107424
],
[
0.2901403475,
1.9411224506,
0.8714725324
],
[
0.8399888375,
2.7333818406,
1.5318947724
],
[
-1.0485531525,
-3.5161597394,
-0.6441897776
],
[
0.6369736675,
-3.1434462094,
-0.1701350576
],
[
-0.0184650425,
-2.5495114294,
-1.7202749076
],
[
-1.1287221925,
-1.7118546894,
0.8846763224
],
[
1.1117106375,
-0.6204975894,
0.5486263824
],
[
-0.3848976625,
0.2473785206,
-2.0412518676
],
[
1.2679160575,
0.8493431206,
-1.4628692176
],
[
-1.4629716625,
1.0386711306,
0.0356544224
]
] |
[
false,
false,
false
] |
C5H8N2
|
C5H8N2
|
A8B5C2
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0393/MD_8219382023731253635120393.json
| null |
{"aniso_di_pol": 34.93307194331614, "di_moment_1": -0.4295, "di_moment_2": -1.5924, "di_moment_3": -0.8031, "di_pol_1": 62.82036752667916, "di_pol_2": 89.78743967170934, "di_pol_3": 69.4753492224834, "di_pol_4": 6.83759311095442, "di_pol_5": 2.993482315477432, "di_pol_6": 12.39801432612787, "homo_energy": -0.274, "iso_di_pol": 74.0277188069573, "lumo_energy": -0.002, "quad_moment_1": 2.0878, "quad_moment_2": -3.191, "quad_moment_3": 1.1032, "quad_moment_4": -3.2108, "quad_moment_5": -2.8676, "quad_moment_6": -5.9965, "hash": "8219382023731253635120393431993676548714762234378718595014287380608255108271184240519528721487964224415716404942180735001024886584327651053182536507513761", "id": "MD_8219382023731253635120393"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003163229440202564046529
|
10031632294402025640465299355557946264830095939236728126085340483097460577289220376953865845535744840119785838219851221860096903691995007730605741139390876
| 2025-04-16T21:12:08
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,305.36931
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1510276636705205483997575
|
1510276636705205483997575987891340222145882622275086302939111801280048041803086073569754622953576240841825661296789514141069200673435919224143795886000377
|
9353019188514293939302401375656024892278323629577136155979099670296007789342826780105959616428032560935484715041890834924860148328306602054364822506180209
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5804879214,
-0.2571946576,
-1.215035751
],
[
-0.1408323414,
-0.4423681276,
-0.776088141
],
[
0.1351109786,
-0.3619599476,
0.717858649
],
[
-0.1335426614,
1.0120773324,
1.341063419
],
[
0.3216476986,
1.0271753424,
2.741249739
],
[
0.7499871086,
-1.3130211376,
-1.594531951
],
[
0.8536237986,
0.1641243824,
-1.701550801
],
[
-1.6585565714,
-0.3430627076,
-2.306603861
],
[
-1.9620376514,
0.7346690124,
-0.931352921
],
[
-2.2306400114,
-1.0183188576,
-0.756518011
],
[
1.1879472986,
-0.6248063076,
0.914708089
],
[
-0.4769378914,
-1.1215776376,
1.238808949
],
[
-1.2026051914,
1.2745625024,
1.216453079
],
[
0.4437385286,
1.7759340624,
0.794264049
],
[
-0.2569859914,
0.3909946624,
3.297784379
],
[
0.1790391986,
1.9573716624,
3.141530819
],
[
0.3549815586,
-1.8063477276,
-2.486712711
],
[
1.5457555486,
-1.8592689276,
-1.080466441
],
[
1.6679897186,
0.4755514224,
-1.159385331
]
] |
[
false,
false,
false
] |
C5H12N2
|
C5H12N2
|
A12B5C2
|
[
"C",
"H",
"N"
] |
[
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] |
[
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6442/MD_1239980642178747831426442.json
| null |
{"aniso_di_pol": 16.567404487011046, "di_moment_1": -0.4265, "di_moment_2": -0.188, "di_moment_3": 0.5947, "di_pol_1": 76.62709575097044, "di_pol_2": 74.84495002852135, "di_pol_3": 86.34932865210806, "di_pol_4": -2.013400169277427, "di_pol_5": -0.72804330502331, "di_pol_6": 6.96905344629394, "homo_energy": -0.263, "iso_di_pol": 79.27379147719995, "lumo_energy": -0.001, "quad_moment_1": 0.3848, "quad_moment_2": 1.8928, "quad_moment_3": -2.2776, "quad_moment_4": -0.7226, "quad_moment_5": -2.1386, "quad_moment_6": 2.763, "hash": "12399806421787478314264422665154537419625936662139176880615433575762763384348414112601587224083200946372808426181409540076767269648271134440235385565243438", "id": "MD_1239980642178747831426442"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003133310404607627341306
|
10031333104046076273413066837169116284517330756067460403404242418828863482997986095167326384793241913563130355748774638845582352733441203405513209902824172
| 2025-04-16T16:46:57
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -6,757.821223
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1077310020030792397867042
|
10773100200307923978670429626027369393269163170039597741729504011257222291538189129001836099921542246708674854475172202569810520694716993271489376085397451
|
12385900287648902585762212406143979422750488576393360116271596504676128940083422348647961914127306796383272717517684849367175045553276318100165226716176119
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7543095565,
0.033160592,
-0.5071679722
],
[
-0.3345199265,
0.001515332,
-0.5763239822
],
[
0.3742003435,
1.054300312,
0.2909444178
],
[
1.3710004735,
0.026771612,
0.7603906178
],
[
0.4606384535,
-1.051920478,
0.2370271278
],
[
-2.1111953565,
-0.570713308,
-1.1810050422
],
[
0.0145255935,
0.043019552,
-1.6245854722
],
[
-0.2639617065,
1.374754282,
1.1299836178
],
[
0.7904251135,
1.941511622,
-0.2065676922
],
[
2.1978779235,
0.076122722,
0.1581708478
],
[
0.9518776835,
-1.870707758,
-0.3092201722
],
[
-0.1439893365,
-1.470044128,
1.0579479878
]
] |
[
false,
false,
false
] |
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
[
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9954/MD_4814054767003501565699954.json
| null |
{"aniso_di_pol": 8.296889874663057, "di_moment_1": 0.1457, "di_moment_2": -0.3355, "di_moment_3": -1.0011, "di_pol_1": 52.89201018477864, "di_pol_2": 51.55310471880583, "di_pol_3": 46.02055889556362, "di_pol_4": 0.408269207764775, "di_pol_5": 3.005021606582253, "di_pol_6": 0.692478353358528, "homo_energy": -0.249, "iso_di_pol": 50.15522459971603, "lumo_energy": -0.003, "quad_moment_1": -0.8719, "quad_moment_2": 1.2631, "quad_moment_3": -0.3912, "quad_moment_4": 1.8096, "quad_moment_5": -1.0355, "quad_moment_6": 1.072, "hash": "4814054767003501565699954829624411461644290624533169606557935721867843638074487222367793579191304964006606585768449507261555021819834804723817730872571843", "id": "MD_4814054767003501565699954"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003165249510777404169579
|
10031652495107774041695795463729593062624733195764811818072501857850155926665962056406867639904365639567968828721331477198250792774302592368039650600416239
| 2025-04-16T20:03:00
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,307.274983
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7022503371821996210547541
|
7022503371821996210547541080450750972239834467567696001891582472274647122253910472645094179881181519549960254994535171412716596882591807572381149233907015
|
9518087852735075233525844170750116701587617543782979789871103956860204743391193900618489493425187631947900288203401347987638020256864636138330197894667725
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6887239392,
-1.6317826083,
0.9683478645
],
[
-1.1045997492,
-0.8168073083,
-0.2346000555
],
[
-2.1263504692,
-1.0190631783,
-0.8887999455
],
[
-0.2827151592,
0.2568208817,
-0.5524843155
],
[
1.0823033408,
0.2878787917,
-0.0922776255
],
[
1.7180388608,
1.5822814917,
-0.4051894455
],
[
1.2890723508,
1.2978331017,
0.9874090845
],
[
0.3518770608,
-1.9687646383,
0.8625835645
],
[
-1.3664096992,
-2.4856225183,
1.0605927645
],
[
-0.7413667992,
-1.0237760983,
1.8838001445
],
[
-0.4157774692,
0.6006917117,
-1.5051899655
],
[
1.1240849408,
2.3104529217,
-0.9637663255
],
[
2.7663977508,
1.5073174817,
-0.6973154355
],
[
2.0165667308,
0.9977744517,
1.7424082445
],
[
0.3955888308,
1.8123863417,
1.3448154745
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
6,
6,
8,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3731/MD_1027429526537341432113731.json
| null |
{"aniso_di_pol": 29.27592052477849, "di_moment_1": 1.3555, "di_moment_2": 0.9033, "di_moment_3": 0.5892, "di_pol_1": 74.56137297359685, "di_pol_2": 69.82538133955434, "di_pol_3": 65.79844494364612, "di_pol_4": 15.05496427097006, "di_pol_5": 5.606315922303328, "di_pol_6": -2.893323909411813, "homo_energy": -0.253, "iso_di_pol": 70.0617330855991, "lumo_energy": -0.001, "quad_moment_1": -4.6267, "quad_moment_2": 2.1188, "quad_moment_3": 2.5079, "quad_moment_4": -0.4789, "quad_moment_5": -2.8768, "quad_moment_6": -2.8023, "hash": "10274295265373414321137318101469287001720188118663764168367744647873227672284675456143142105779771065457302898676061020771766070497587927341108016522362374", "id": "MD_1027429526537341432113731"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003291700076769908611320
|
1003291700076769908611320238590703091806724165305895145505506486726256009009667570913054751877085421573501443244013073280602630171631313974440940908155065
| 2025-04-16T19:02:01
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -17,191.141028
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9344349787217607873969566
|
9344349787217607873969566838625880428698252165832044134767587342261263054254858804851114290792262353338833158666502527497832297842171272597572540457572335
|
12869545438226681157111199715403026230278590854552966885801389154091161273802260135639300437312367693284962794501627087514610606715217821455505888135421717
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6293112631,
0.1553487956,
-0.0159252426
],
[
-1.1347981731,
0.0633825056,
-0.0063002826
],
[
-0.2086666031,
1.0816388156,
0.0023505274
],
[
1.1550265069,
0.6479454456,
0.0086432974
],
[
2.3372919469,
1.5819017256,
0.0200046174
],
[
1.2435626969,
-0.7266535344,
0.0045742874
],
[
-0.3180567531,
-1.4792492544,
-0.0066152126
],
[
-2.9349382631,
1.2100442756,
-0.0084134926
],
[
-3.0772155031,
-0.3302614244,
0.8640006874
],
[
-3.0646252431,
-0.3139380344,
-0.9109616526
],
[
-0.4988619031,
2.1337514256,
0.0038450974
],
[
2.0085324869,
2.6293132656,
0.0012990874
],
[
2.9874971569,
1.4214114756,
-0.8524727526
],
[
2.9533725869,
1.4428475456,
0.9206721974
],
[
2.1365160669,
-1.3465629844,
0.0077910074
]
] |
[
false,
false,
false
] |
C6H8S
|
C6H8S
|
A8B6C
|
[
"C",
"H",
"S"
] |
[
0.4,
0.5333333333333333,
0.06666666666666667
] |
[
6,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3609/MD_6834154471668263489273609.json
| null |
{"aniso_di_pol": 46.360788199967324, "di_moment_1": -0.0277, "di_moment_2": 0.3785, "di_moment_3": 0.0015, "di_pol_1": 111.7030530402027, "di_pol_2": 99.71295659140988, "di_pol_3": 62.23117996885748, "di_pol_4": 7.089930839343652, "di_pol_5": 0.346211429466732, "di_pol_6": 0.187642505614097, "homo_energy": -0.235, "iso_di_pol": 91.21572986682335, "lumo_energy": -0.011, "quad_moment_1": 3.6461, "quad_moment_2": -0.1193, "quad_moment_3": -3.5268, "quad_moment_4": -0.5749, "quad_moment_5": 0.0438, "quad_moment_6": 0.0081, "hash": "6834154471668263489273609120574597589720405283366345648981122257175824231490692037874465811831101600979299232987979019377238580660940875435047406860995256", "id": "MD_6834154471668263489273609"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003275922950800243559201
|
10032759229508002435592015740056254410853886122744096122883537321098433956977139473042154422809198866999462150205233337004716897572846946489433358699100616
| 2025-04-16T21:13:01
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -6,308.595816
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1262721370278488991970513
|
12627213702784889919705137148121960239985093014052928290717213426008829026635385085401279767408837785279453775775963174157876270965509500293207262080160603
|
9261061516484408189778674236677040007870815145848419371516386437173105754273832733835890283943134106691446431411633691337947809832021612086364032063550662
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2789664631,
-2.0573822827,
0.2895558509
],
[
-1.0130448331,
-1.6156364527,
0.1360383209
],
[
-0.6375310431,
-0.2226768427,
0.0732292409
],
[
0.6384798669,
0.2214724573,
-0.0776100291
],
[
1.0126444769,
1.6149915573,
-0.1378074791
],
[
2.2785993869,
2.0588603273,
-0.2845542391
],
[
-2.5109013831,
-3.1213833927,
0.3311849509
],
[
-3.1152950331,
-1.3599427627,
0.3772126709
],
[
-0.2000949731,
-2.3457616727,
0.0517214409
],
[
-1.4467275331,
0.5131054773,
0.1556632409
],
[
1.4481521669,
-0.5138125027,
-0.1594034291
],
[
0.1982696269,
2.3438938473,
-0.0566518491
],
[
3.1165053169,
1.3628637973,
-0.3686064591
],
[
2.5090034669,
3.1232646273,
-0.3242305591
]
] |
[
false,
false,
false
] |
C6H8
|
C3H4
|
A4B3
|
[
"C",
"H"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 14
| 2
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4656/MD_2793062851916791694934656.json
| null |
{"aniso_di_pol": 121.72696404437261, "di_moment_1": -0.0003, "di_moment_2": -0.0005, "di_moment_3": 0.0008, "di_pol_1": 134.4243094258925, "di_pol_2": 110.0012058951815, "di_pol_3": 52.69695118004492, "di_pol_4": 55.00132713136055, "di_pol_5": -10.22035760861428, "di_pol_6": -7.04356320092305, "homo_energy": -0.231, "iso_di_pol": 99.04082216703964, "lumo_energy": -0.053, "quad_moment_1": 2.2016, "quad_moment_2": 2.104, "quad_moment_3": -4.3056, "quad_moment_4": -0.288, "quad_moment_5": -0.7412, "quad_moment_6": -0.0533, "hash": "2793062851916791694934656400393541305074813151491091961289592049767690190451569202965972966689640455970754962524054103715079263324297507216457846618973340", "id": "MD_2793062851916791694934656"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003229849654770389161380
|
100322984965477038916138083392279449032908797178305304860011093455125377225074168315103008551345139115282845572744167919554924251023048194229602748485791
| 2025-04-16T21:28:46
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,445.555238
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4287218438066686593189540
|
4287218438066686593189540923571582988721862631652835187283753074544059534310901939027039510420284238358002425833200714390759835579172091397518940117480704
|
9118926588803875127095842820058753300950086162384717318959996407126957879454642258755148765450321479110345660889793931855060198965886248058196087089102165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5762207289,
0.2374640128,
1.3550363828
],
[
-0.0601930889,
0.1842605328,
1.1533496528
],
[
0.4610258611,
-1.1632514772,
0.6227451428
],
[
0.2114240811,
-1.2922366672,
-0.8792420572
],
[
0.7499454211,
-0.1552859972,
-1.5697303372
],
[
0.1494999311,
1.0267266728,
-1.0708488572
],
[
0.4160383611,
1.2566355828,
0.2994256528
],
[
-1.8749546289,
1.2424140228,
1.6827501828
],
[
-1.8725159689,
-0.4807073772,
2.1336695728
],
[
-2.1401055689,
-0.0092272372,
0.4448384628
],
[
0.4219373711,
0.3962962128,
2.1202807228
],
[
-0.0149821489,
-1.9964379072,
1.1634579728
],
[
1.5453582211,
-1.2177802272,
0.8011819328
],
[
0.7152440511,
-2.1751722672,
-1.2956607572
],
[
-0.8713016489,
-1.3801460672,
-1.1020900672
],
[
0.5960050711,
1.8673848828,
-1.6163144072
],
[
-0.9457713389,
0.9848008328,
-1.2559177272
]
] |
[
false,
false,
false
] |
C5H10O2
|
C5H10O2
|
A10B5C2
|
[
"C",
"H",
"O"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4800/MD_7821949592462779553934800.json
| null |
{"aniso_di_pol": 8.80411281558247, "di_moment_1": -0.6271, "di_moment_2": -0.5474, "di_moment_3": 0.3919, "di_pol_1": 64.64636050014414, "di_pol_2": 69.05547274066188, "di_pol_3": 69.79120001744393, "di_pol_4": -1.509982067313828, "di_pol_5": -3.796451285268379, "di_pol_6": -1.184295618697841, "homo_energy": -0.288, "iso_di_pol": 67.83101108608332, "lumo_energy": 0.001, "quad_moment_1": -0.6914, "quad_moment_2": 0.8706, "quad_moment_3": -0.1792, "quad_moment_4": -0.8146, "quad_moment_5": 0.9915, "quad_moment_6": -1.4981, "hash": "7821949592462779553934800315844083933859489503295102469944527850573646078015744800775136380338527701161015556921712112284678244189499299132437628887447548", "id": "MD_7821949592462779553934800"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003220434933856202726282
|
10032204349338562027262827176612465053479155126690204816191626089966273114672814247524470480470786485449413345113333093616346783314702870794924583657660636
| 2025-04-16T21:37:17
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,790.654552
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8028452715671087744222597
|
8028452715671087744222597329881204647196368422062013846221362392631449339705802165509431396429269125383877353745090803678871601979317739837637096163847080
|
3483120833707207191650937240087130272511313910725316029565718149371584074508663009476576785429070714378156720469703162890838155593618893686303028082882895
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2829186544,
0.1465748651,
-0.6950178014
],
[
-0.7745497544,
0.2300782351,
-0.7866512214
],
[
-0.1285085544,
1.4045445151,
-0.0287884414
],
[
1.1350329656,
0.7943018651,
0.3578096286
],
[
0.9973651556,
-0.5842724849,
0.4592623386
],
[
1.7480141056,
-1.3729576949,
0.9892327086
],
[
-0.1715865144,
-0.9500089149,
-0.1810412714
],
[
-2.6545371844,
-0.7385913949,
-1.2268364914
],
[
-2.7368732644,
1.0369972051,
-1.1536214614
],
[
-2.6053663944,
0.0868418851,
0.3537449486
],
[
-0.4491404444,
0.2471573951,
-1.8417880814
],
[
-0.7401710644,
1.6997237151,
0.8440110786
],
[
0.0130137456,
2.2794071351,
-0.6784555814
],
[
1.7480939656,
1.2305330951,
1.0399174486
]
] |
[
false,
false,
false
] |
C4H7NO2
|
C4H7NO2
|
A7B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] |
[
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8962/MD_2330318650128532926748962.json
| null |
{"aniso_di_pol": 22.709886853015018, "di_moment_1": -1.0596, "di_moment_2": 1.8368, "di_moment_3": -0.4597, "di_pol_1": 68.44506882953536, "di_pol_2": 63.90089836319201, "di_pol_3": 54.44743585813922, "di_pol_4": -4.748883873938969, "di_pol_5": 9.40204403051896, "di_pol_6": -3.157656683631539, "homo_energy": -0.293, "iso_di_pol": 62.2644676836222, "lumo_energy": -0.004, "quad_moment_1": -0.4817, "quad_moment_2": -1.043, "quad_moment_3": 1.5247, "quad_moment_4": 3.6317, "quad_moment_5": -0.0983, "quad_moment_6": 2.6249, "hash": "2330318650128532926748962806698638898656741084165030305643410555067522767736015176477464515849023684346111695271738823782594527560147369350126236010677348", "id": "MD_2330318650128532926748962"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000847864095833517130565
|
10008478640958335171305655858294410190808202711752608231717321855735782062542654218838105836167922982567019242827143618695765078443968339121717591749941770
| 2025-04-16T17:08:59
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,267.34014
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1216718820511469086503461
|
12167188205114690865034614847027200200977511982502728315921768391174410000499901002355643790188010943051416959120724143223478711097547644041018166821100321
|
922441520221209353897684646304654656067527189776411464868123779649856516486825756375362508076027301637534601004034031285637375934659075490735666680422090
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8228350584,
0.1349460382,
1.4393745646
],
[
-0.9452732084,
0.0423729182,
0.5218720846
],
[
-0.3432242184,
-1.1437911718,
0.1016252646
],
[
0.7990840616,
-0.8659331018,
-0.7229319554
],
[
1.8638190616,
0.0806927182,
-0.1755021554
],
[
0.6951533116,
0.6128140682,
-0.9659414754
],
[
-0.4298978584,
1.0938368282,
-0.2333111154
],
[
-2.1146415684,
1.1089159982,
1.5611578246
],
[
-0.3119993184,
-1.8830336818,
0.7991787646
],
[
1.0278255016,
-1.5813615018,
-1.5131097854
],
[
1.8837201516,
0.2674052382,
0.8992804646
],
[
2.8323739716,
0.0841590382,
-0.6769183754
],
[
0.8076197116,
1.0954565982,
-1.9350777654
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
7,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1610/MD_1348889304765408046131610.json
| null |
{"aniso_di_pol": 26.49857873404073, "di_moment_1": 1.3375, "di_moment_2": -0.2238, "di_moment_3": -0.702, "di_pol_1": 71.4699933612261, "di_pol_2": 58.72836127352802, "di_pol_3": 60.81362266250684, "di_pol_4": -2.127838815351685, "di_pol_5": -13.50169401430751, "di_pol_6": 0.724910842855694, "homo_energy": -0.256, "iso_di_pol": 63.67065909908699, "lumo_energy": -0.001, "quad_moment_1": -1.6645, "quad_moment_2": 1.652, "quad_moment_3": 0.0124, "quad_moment_4": -1.9143, "quad_moment_5": 0.5863, "quad_moment_6": 0.3329, "hash": "1348889304765408046131610986751080796007551560455016951609975362971305490690625122672121495372872434326705457586520420238091979338817301599515111690796769", "id": "MD_1348889304765408046131610"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000817395554714015055249
|
10008173955547140150552494125113895220774645621872071406764003900747319289561130328398334571500997709977274156779252291979713839956208176662003602423793611
| 2025-04-16T17:11:08
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -18,605.49748
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3502865784281553969208723
|
3502865784281553969208723014140199165092556150933256643753301365933195686306396509761306842124532599440252713376240669481780657389704644719110459605451570
|
12128003310743169855715124274258884636833977537263821179965866899522243528310477790912530139125957669463332662053438915272577152595145567998744019221420308
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2321785433,
-0.075210666,
-0.0042120197
],
[
-0.7382685733,
-0.104491276,
-0.0009728397
],
[
0.1444586267,
0.955968174,
-0.0016817797
],
[
-0.2573440433,
2.259946114,
-0.0051830297
],
[
1.4832591667,
0.669436814,
0.0014456203
],
[
1.6660098967,
-0.629648906,
0.0043132003
],
[
0.2071343567,
-1.572629696,
0.0036495303
],
[
-2.5693508133,
0.969052654,
0.0041845703
],
[
-2.6578000133,
-0.574362436,
0.8791480503
],
[
-2.6537113233,
-0.558556556,
-0.8983696497
],
[
0.5609428867,
2.791635474,
-0.0039163397
],
[
2.6415792967,
-1.111024566,
0.0072264103
]
] |
[
false,
false,
false
] |
C4H5NOS
|
C4H5NOS
|
A5B4CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.3333333333333333,
0.4166666666666667,
0.08333333333333333,
0.08333333333333333,
0.08333333333333333
] |
[
6,
6,
6,
8,
7,
6,
16,
1,
1,
1,
1,
1
] | 12
| 5
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2446/MD_5042009610053111401552446.json
| null |
{"aniso_di_pol": 39.08729354153512, "di_moment_1": -0.0925, "di_moment_2": -0.2702, "di_moment_3": 0.0008, "di_pol_1": 91.8401630144156, "di_pol_2": 88.79969933383754, "di_pol_3": 51.35658853835925, "di_pol_4": 0.949417442806696, "di_pol_5": 0.086188122408006, "di_pol_6": -0.069921112201511, "homo_energy": -0.238, "iso_di_pol": 77.33215029553746, "lumo_energy": -0.031, "quad_moment_1": 1.7116, "quad_moment_2": 0.7987, "quad_moment_3": -2.5103, "quad_moment_4": -0.0858, "quad_moment_5": 0.0075, "quad_moment_6": -0.0039, "hash": "5042009610053111401552446324120068404578370683164746025652231622387926720092273666225682688184581026505021078404692102193950824809515180037602415595504774", "id": "MD_5042009610053111401552446"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000810773474525584032725
|
10008107734745255840327250583066231220118920866168100006479672540292022111905481765172660148768069421364832684489638140216743493773887357225807237779550941
| 2025-04-16T18:22:11
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,248.628195
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1265393361311748890296272
|
12653933613117488902962720693480725301915879215043360348451646709661622641270017641765828512634041314461803161956997162217542941713354888545253387095600156
|
4547106176353040523786449988408847880029004239388739853204074407782749823546713648095864107028681416735962313212860723095057264445408263241427475709289973
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5168122957,
-1.93395893,
-1.6375170924
],
[
-0.4702326657,
-1.59743747,
-0.2456974824
],
[
0.3659851343,
-0.33089555,
-0.1003628824
],
[
0.5596326543,
0.13506471,
1.3563669176
],
[
0.6092003143,
1.60857622,
1.2000756576
],
[
-0.1230912557,
1.96591719,
0.0647502976
],
[
-0.2522156857,
0.92319726,
-0.6850428724
],
[
-1.0856284257,
-2.71463727,
-1.7412743224
],
[
-0.0115403957,
-2.41518168,
0.3427366376
],
[
-1.4851616357,
-1.41478528,
0.1554929076
],
[
1.3428509043,
-0.51480757,
-0.5868257924
],
[
1.4820170343,
-0.23951722,
1.8179460976
],
[
-0.3053689857,
-0.17796192,
1.9752224776
],
[
0.2833818443,
2.14750357,
2.0023175376
],
[
-0.7078320057,
1.00003124,
-1.6708425724
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
8,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6844/MD_1165137451974967220966844.json
| null |
{"aniso_di_pol": 24.98259131363132, "di_moment_1": -0.3767, "di_moment_2": -1.2488, "di_moment_3": 0.702, "di_pol_1": 57.69490578643467, "di_pol_2": 75.60029049469287, "di_pol_3": 72.947879209703, "di_pol_4": 2.957448146576332, "di_pol_5": 6.85015085461941, "di_pol_6": 7.680517066329484, "homo_energy": -0.237, "iso_di_pol": 68.74769183027685, "lumo_energy": -0.005, "quad_moment_1": -0.2553, "quad_moment_2": -1.2164, "quad_moment_3": 1.4716, "quad_moment_4": 1.4928, "quad_moment_5": 0.9994, "quad_moment_6": 1.3258, "hash": "11651374519749672209668442467171708435130243233904291799947711867609064438615101360463787918612951629242239193543136909713386482685926324641704431110712260", "id": "MD_1165137451974967220966844"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000970851351754692687976
|
10009708513517546926879766459187889067343821816628407218296413652250367564679190677460402716353422698713355158866068669345200167535301319789120721687790946
| 2025-04-16T15:41:55
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -6,807.791087
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4764111875571773419443274
|
4764111875571773419443274637817961211536958767519616903252831683991543141347022928152498815400517138992387037711832194169920054414433620221428776477572499
|
5289724686943605248710451854775408964853133744105059402639116420327379222231791868887395474797594979056603571183547559033098628566302162313465772031673633
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5600248681,
-1.9158603164,
-1.3914240455
],
[
-0.3806703781,
-1.2939071864,
-0.0047266655
],
[
0.5832020519,
-0.1090835264,
0.0035628745
],
[
0.0034142119,
1.2152384736,
-0.5707245755
],
[
-0.2926082081,
1.6599327336,
0.8187670245
],
[
0.6635434919,
0.6529663536,
1.3547728945
],
[
-1.2719505381,
-2.7531511664,
-1.3654037755
],
[
0.3950502019,
-2.3009733264,
-1.7808526455
],
[
-0.9419645981,
-1.1808427464,
-2.1162833055
],
[
-0.0051342181,
-2.0595924264,
0.6960456245
],
[
-1.3550678381,
-0.9607457464,
0.3905261345
],
[
1.5544659919,
-0.4086256664,
-0.4183233955
],
[
-0.8852139281,
1.1382161236,
-1.2197675155
],
[
0.7731523219,
1.8148100336,
-1.0911368955
],
[
-0.0559435281,
2.6332657436,
1.0213296445
],
[
1.6793663419,
1.0425494536,
1.5526814945
],
[
0.3047101919,
0.1194378036,
2.2510525645
]
] |
[
false,
false,
false
] |
C5H11N
|
C5H11N
|
A11B5C
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.6470588235294118,
0.058823529411764705
] |
[
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9762/MD_1280094651266589911619762.json
| null |
{"aniso_di_pol": 13.624414761229097, "di_moment_1": 0.4819, "di_moment_2": 0.0377, "di_moment_3": -0.1405, "di_pol_1": 63.43421423189609, "di_pol_2": 74.45205553318698, "di_pol_3": 71.62001540776056, "di_pol_4": 1.827889625188381, "di_pol_5": 2.854345245017067, "di_pol_6": 4.201149297335529, "homo_energy": -0.245, "iso_di_pol": 69.83542839094788, "lumo_energy": 0.002, "quad_moment_1": -0.883, "quad_moment_2": 1.4419, "quad_moment_3": -0.5589, "quad_moment_4": 1.5956, "quad_moment_5": 1.1455, "quad_moment_6": -0.3432, "hash": "12800946512665899116197622373352210547254051512496920533085721087129714312607354437997963919796230489812631485164634251249341428112861156772916415923270361", "id": "MD_1280094651266589911619762"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000992932382335667179672
|
10009929323823356671796721670289494287560649542573963167854448589489803358123646771927029691047233090443053651946879240691630593791116133867934508599996129
| 2025-04-16T19:57:46
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,297.689252
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2142741451598555005956324
|
2142741451598555005956324876950415509151141225628780884379948197063998137064036156862263359230337506878265760476708681178622012229353613362435543846829975
|
3923189583005204022029443218776498013948073684322022738331929037068395887560337195366539117567432945804871482432927042853021848850908840108839075554234232
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0173884603,
-1.5031937786,
0.4533141273
],
[
-0.6265323703,
-1.5521909386,
0.0305283973
],
[
-0.0034447503,
-0.4340393686,
-0.0413488927
],
[
1.4540250297,
-0.2528509086,
-0.4593940127
],
[
1.6699527097,
1.2380047514,
-0.3788612327
],
[
0.5230007497,
1.8157545814,
0.0236440173
],
[
-0.4789031703,
0.8553519014,
0.2346183473
],
[
-2.4240128703,
-2.5224328686,
0.4963616173
],
[
-2.6517349303,
-0.9251639286,
-0.2477665027
],
[
-2.1406468703,
-1.0561584786,
1.4599451173
],
[
1.6113268597,
-0.6607692986,
-1.4705859827
],
[
2.1138104597,
-0.8233334186,
0.2136933073
],
[
2.5969361297,
1.7545703114,
-0.6061771527
],
[
0.3033266597,
2.8674587314,
0.1937089273
],
[
-1.4278283203,
1.0616505514,
0.5206694173
]
] |
[
false,
false,
false
] |
C5H8N2
|
C5H8N2
|
A8B5C2
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5601/MD_1281900159547612811305601.json
| null |
{"aniso_di_pol": 42.057005976343454, "di_moment_1": -0.2039, "di_moment_2": 1.0683, "di_moment_3": 0.1595, "di_pol_1": 91.53693298639016, "di_pol_2": 84.8901291959921, "di_pol_3": 56.82213120194218, "di_pol_4": 12.20825026414111, "di_pol_5": -10.0381065670453, "di_pol_6": -0.523415171934683, "homo_energy": -0.219, "iso_di_pol": 77.74973112810814, "lumo_energy": -0.002, "quad_moment_1": 3.3619, "quad_moment_2": -1.6825, "quad_moment_3": -1.6794, "quad_moment_4": -0.9857, "quad_moment_5": -1.7282, "quad_moment_6": 0.3087, "hash": "12819001595476128113056011046312278806258638818801283818895643176052707211832205213200301514682429607900673490539628307266994134876564961583309930801538991", "id": "MD_1281900159547612811305601"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001175407280706400264683
|
1001175407280706400264683598497567498257417540928616619249883545370163698437694751504331380333281701800083137761796218071590497117603653304262872703655753
| 2025-04-16T15:43:19
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -6,757.003133
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8988525168257117681677669
|
8988525168257117681677669235881471130183425476330336865716449754687603309681824820769495875211882697045195348331550896395329756171124893339260584368427507
|
13148358730136770989684119818916892613437252205818437186428336237026345660994229321630143041412473229159587658654597722627249252769703310426507296193783021
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.3866129755,
-0.0722287765,
-0.038903645
],
[
-0.7358606755,
1.1631413935,
-0.015834715
],
[
0.6618153745,
1.1806437035,
0.023177895
],
[
1.4244942745,
0.0742135035,
0.039963985
],
[
0.7811105245,
-1.1054834365,
0.017324065
],
[
-0.6108181855,
-1.2332769165,
-0.021925355
],
[
-2.4760906055,
-0.1290908065,
-0.069551765
],
[
-1.2971624755,
2.0987428635,
-0.027724155
],
[
1.2000734745,
2.1336466635,
0.042017105
],
[
1.4156188145,
-1.9974171265,
0.031301385
],
[
-1.0717035055,
-2.2221519265,
-0.038819935
]
] |
[
false,
false,
false
] |
C5H5N
|
C5H5N
|
A5B5C
|
[
"C",
"H",
"N"
] |
[
0.45454545454545453,
0.45454545454545453,
0.09090909090909091
] |
[
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3136/MD_2589602916613752881783136.json
| null |
{"aniso_di_pol": 35.08751248663338, "di_moment_1": -0.9038, "di_moment_2": -0.0469, "di_moment_3": -0.0253, "di_pol_1": 73.15498882616076, "di_pol_2": 77.87068744840995, "di_pol_3": 40.70297803232808, "di_pol_4": -0.247340498397541, "di_pol_5": 0.909620813513443, "di_pol_6": 0.14497104477767, "homo_energy": -0.284, "iso_di_pol": 63.909551435632935, "lumo_energy": -0.031, "quad_moment_1": -1.3048, "quad_moment_2": 4.0146, "quad_moment_3": -2.7097, "quad_moment_4": -0.2756, "quad_moment_5": 0.0378, "quad_moment_6": 0.0196, "hash": "2589602916613752881783136392889539688426999056863423770122794266785492481393960491392936112675269694691984389825268935450317591921220555692205784159264307", "id": "MD_2589602916613752881783136"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001160404974975864345949
|
1001160404974975864345949852478094712907644782178777054101648725191230719984678634585525012353681177118891548267499501331455580860626690860807319302017278
| 2025-04-16T16:56:16
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,386.637089
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9017161056780551470109300
|
9017161056780551470109300188886334915891571194552858297747462087628566264998000402990579386283358105180842138213251109833784058191054421456027145752825626
|
10092378578717938315682286236158814487229598451719569297814006672669573914767238197508648332529788426597371824810676702784478417547107402800186830304860158
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7199525301,
-0.4498165862,
-0.0644749409
],
[
-0.1819508701,
-0.5223818162,
0.0562581691
],
[
0.2000110299,
-1.2183754462,
1.3700942991
],
[
0.4072458699,
-1.3065905562,
-1.1367409309
],
[
0.4001836299,
0.9085340038,
0.0681318991
],
[
0.1458181399,
1.6713794938,
-1.0459224509
],
[
1.0479207799,
1.3855108638,
0.9721938991
],
[
-2.0534717801,
-0.0009653662,
-1.0130972709
],
[
-2.1560776001,
0.1360570038,
0.7569394391
],
[
-2.1406311101,
-1.4650625462,
-0.0208240609
],
[
-0.1972264601,
-0.6731861662,
2.2360755191
],
[
1.2902230099,
-1.2723395762,
1.4862100691
],
[
-0.2062685101,
-2.2401508962,
1.3805785891
],
[
0.1245500199,
-0.8783464862,
-2.1110452409
],
[
0.0344036999,
-2.3410925462,
-1.1170261909
],
[
1.5049008399,
-1.3382601362,
-1.0885631409
],
[
-0.3835362401,
1.1500062638,
-1.6790302709
]
] |
[
false,
false,
false
] |
C5H10O2
|
C5H10O2
|
A10B5C2
|
[
"C",
"H",
"O"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8481/MD_1186933025336473875338481.json
| null |
{"aniso_di_pol": 9.258808500346989, "di_moment_1": -0.927, "di_moment_2": -1.2839, "di_moment_3": -0.8126, "di_pol_1": 66.62368004408162, "di_pol_2": 69.86071050146825, "di_pol_3": 71.93650490265031, "di_pol_4": 2.285944988025838, "di_pol_5": 4.003415786254307, "di_pol_6": -0.391658537691232, "homo_energy": -0.297, "iso_di_pol": 69.47363181606673, "lumo_energy": -0.007, "quad_moment_1": 0.8137, "quad_moment_2": -2.7723, "quad_moment_3": 1.9586, "quad_moment_4": -2.7028, "quad_moment_5": -0.6892, "quad_moment_6": -1.3484, "hash": "11869330253364738753384812463380207262505803734365181287099314907234094062537992958151533991985758843057355607957574780921794584154877794600727233700665296", "id": "MD_1186933025336473875338481"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001282786163347192730709
|
1001282786163347192730709815037473654379571996787722040015789617717338862732399148055788534466517130120513694490025446628309266440736430655191364222831399
| 2025-04-16T16:08:59
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,444.972432
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8295704402268464830033810
|
8295704402268464830033810052219338849868753119378707847301624909584923057180106286901335120662258583083815588335518603383174305340198037998140765221823714
|
10233604546656092628017382249195939476171917756124712244068456208949451947605430998713674264262994072015411474711497980746969731501877115922979053528559596
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.3059383046,
-2.531013335,
0.7893025277
],
[
-0.7046177146,
-1.888886515,
-0.4649732223
],
[
0.2708898354,
-0.787002905,
-0.1282350023
],
[
0.6495074354,
0.111437675,
-1.1954544623
],
[
-0.1246028646,
0.633228965,
-0.0813979623
],
[
0.5958271254,
1.644966105,
0.7703650277
],
[
0.7144374454,
2.909760455,
0.1129167177
],
[
-1.9938736446,
-3.344603445,
0.5219307077
],
[
-1.8686528446,
-1.796687305,
1.3843495177
],
[
-0.5242199246,
-2.957209415,
1.4358298577
],
[
-1.4958321046,
-1.476691665,
-1.1098880423
],
[
-0.1768306946,
-2.651598165,
-1.0610601523
],
[
1.1168972254,
-1.088928735,
0.5065803777
],
[
-1.1573137846,
0.891100245,
-0.3511275623
],
[
1.5870734554,
1.245851975,
1.0547337077
],
[
0.0244398254,
1.835912795,
1.6921568777
],
[
1.1874049854,
2.745514785,
-0.7235715423
]
] |
[
false,
false,
false
] |
C5H10O2
|
C5H10O2
|
A10B5C2
|
[
"C",
"H",
"O"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4026/MD_1240181760146955681944026.json
| null |
{"aniso_di_pol": 20.965471950817427, "di_moment_1": -0.2351, "di_moment_2": -0.8619, "di_moment_3": 0.4544, "di_pol_1": 63.6491595261507, "di_pol_2": 82.59237604231963, "di_pol_3": 65.13838018489699, "di_pol_4": 5.82630322511097, "di_pol_5": -1.123284399602014, "di_pol_6": -0.598799357219573, "homo_energy": -0.292, "iso_di_pol": 70.4599719177891, "lumo_energy": 0.001, "quad_moment_1": 2.2373, "quad_moment_2": -2.36, "quad_moment_3": 0.1227, "quad_moment_4": 0.299, "quad_moment_5": 0.5246, "quad_moment_6": -1.2331, "hash": "12401817601469556819440262615171659053127067076411853648477254336693052704730952199278862103189066558088678309896569907064295687739050516817806372360419296", "id": "MD_1240181760146955681944026"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001363586553701192172611
|
10013635865537011921726114172110018350132847857135633562682983110846964251144370643888479344778337986974111578304106370630387018564925256161580175420584885
| 2025-04-16T21:43:16
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,179.223121
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7272733420497094229766872
|
7272733420497094229766872977483133489366249524569553057699558334806511730612884178586562483299856962414083571614774278959147278051808868625275578420273573
|
9303851521942150771568299187035112554336309694898454813181859740262733641973600598818482618412446463215257850599892759177855547108606723896019664214748951
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9302907937,
-0.0619001644,
-0.0110547237
],
[
-1.7605487237,
0.0077698456,
-0.0066639037
],
[
-0.3522415437,
0.0828269256,
-0.0013777537
],
[
0.4996992663,
1.1882236256,
0.0014622463
],
[
1.8261311363,
0.6986604156,
0.0066720163
],
[
1.7628054863,
-0.6887894344,
0.0069205663
],
[
0.4441495963,
-1.0532864644,
0.0020439863
],
[
0.1746653363,
2.2233366456,
-0.0001401537
],
[
2.7359421863,
1.2902425956,
0.0099132963
],
[
2.5490375563,
-1.4360424044,
0.0101769563
],
[
0.0882695763,
-2.0033787044,
0.0010460363
]
] |
[
false,
false,
false
] |
C5H4N2
|
C5H4N2
|
A5B4C2
|
[
"C",
"H",
"N"
] |
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
7,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2040/MD_6673392658740936403682040.json
| null |
{"aniso_di_pol": 56.38640085926074, "di_moment_1": 1.7455, "di_moment_2": -0.5517, "di_moment_3": 0.0068, "di_pol_1": 108.336401397729, "di_pol_2": 67.38289499880395, "di_pol_3": 44.06709734758167, "di_pol_4": 1.090360336182625, "di_pol_5": 0.244756145696375, "di_pol_6": -0.004218040618205, "homo_energy": -0.258, "iso_di_pol": 73.2621312480382, "lumo_energy": -0.034, "quad_moment_1": -6.2857, "quad_moment_2": 7.4039, "quad_moment_3": -1.1182, "quad_moment_4": -0.8539, "quad_moment_5": -0.0193, "quad_moment_6": -0.0063, "hash": "6673392658740936403682040210292912722839825818335182820010269056295531601409290830941814619182156958264639232868731331775451415337429937515012409135244860", "id": "MD_6673392658740936403682040"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001461645458906347298096
|
10014616454589063472980963022421319074079006730612994863154686682243031330333941297724132918224793934514872211276275540636642874299485658221323794235112555
| 2025-04-17T18:06:06
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,433.987331
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1230996174745583638185189
|
12309961747455836381851892751798506729831805688699386463148430744002913548732876596343159664093887565183058379183916260724977022970224210796960161451220786
|
5063749836276350298046412991823841586088437578447579468346056862679381979455588754113825415882403176576634185010441951234859734402668568044616833456225108
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.1651121655,
-0.196717122,
-0.0645294407
],
[
-0.6588421255,
-0.089989082,
-0.0218812607
],
[
0.2877400845,
-0.692651762,
-1.1182005007
],
[
1.3343143145,
-0.456943772,
-0.0052635607
],
[
0.2395558045,
-0.858099192,
1.0097174893
],
[
1.3834875645,
0.990589828,
0.1083385493
],
[
-0.0392827455,
1.310820468,
0.1010937993
],
[
-2.6174580855,
0.222519488,
0.8476091193
],
[
-2.4877664555,
-1.244297972,
-0.1493532207
],
[
-2.5763962255,
0.353395528,
-0.9250985107
],
[
0.4190845445,
-0.138978672,
-2.0589665207
],
[
0.0815028545,
-1.755068772,
-1.3041300007
],
[
2.3541122845,
-0.855993502,
-0.0132484107
],
[
0.0288490945,
-1.935757522,
1.0195512793
],
[
0.3265698045,
-0.457076942,
2.0297414993
],
[
-0.2730143255,
1.963925928,
-0.7565583107
],
[
-0.3136230055,
1.824096588,
1.0381255293
]
] |
[
false,
false,
false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
"C",
"H",
"O"
] |
[
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] |
[
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8419/MD_4970524402400849801808419.json
| null |
{"aniso_di_pol": 6.804761739893169, "di_moment_1": -0.6474, "di_moment_2": -0.4841, "di_moment_3": -0.0522, "di_pol_1": 75.90833896851089, "di_pol_2": 71.62825430570473, "di_pol_3": 69.04322052087264, "di_pol_4": -1.840627184577503, "di_pol_5": 0.014346539693989, "di_pol_6": 0.157851960695003, "homo_energy": -0.264, "iso_di_pol": 72.19327126502942, "lumo_energy": 0.002, "quad_moment_1": -1.188, "quad_moment_2": 0.5394, "quad_moment_3": 0.6486, "quad_moment_4": -2.6487, "quad_moment_5": -0.2477, "quad_moment_6": -0.0691, "hash": "4970524402400849801808419171885327413679022722315263956186118199695491317938898389634498113597784312738276958669855557900249889172232079235247378531477410", "id": "MD_4970524402400849801808419"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001416039865832173567087
|
10014160398658321735670878672797887543679818248544340998250256250848836244249070199102597581113827903313729109864502086110566397375510531166071837464084783
| 2025-04-16T16:49:26
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,836.50619
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4879395079984022409531505
|
4879395079984022409531505463065956893551174166627828594065019669597977580385233042863042788784628598860311947312575197925786697935752136271810057721242098
|
8149937593441671717930224241399469083159604813757486498970892311264747319653664622942573823689608078098945730106372646831922607255106110066090227147566550
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3352405978,
-1.9338139528,
-0.0089509045
],
[
-0.8513306978,
-1.5691174128,
0.0487904355
],
[
-0.6253860078,
-0.0613088928,
-0.0261117145
],
[
0.8236524722,
0.3527234272,
0.0259276355
],
[
1.7782488122,
-0.3962720128,
0.1274460155
],
[
1.0471783122,
1.8170944272,
-0.0584859345
],
[
1.2128467622,
2.9711638672,
-0.1255932145
],
[
-2.4720698178,
-3.0223599928,
0.0455565155
],
[
-2.7996521878,
-1.5864117628,
-0.9441632545
],
[
-2.8933770778,
-1.4858792928,
0.8269977555
],
[
-0.3067923278,
-2.0546962528,
-0.7752439345
],
[
-0.3994470778,
-1.9542146628,
0.9754699355
],
[
-1.1438055278,
0.4709008772,
0.7931419455
],
[
-1.0540146978,
0.3712245472,
-0.9491916945
]
] |
[
false,
false,
false
] |
C5H7NO
|
C5H7NO
|
A7B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.5,
0.07142857142857142,
0.07142857142857142
] |
[
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5814/MD_1005713557295470621985814.json
| null |
{"aniso_di_pol": 31.84163382343967, "di_moment_1": -1.3108, "di_moment_2": -0.9027, "di_moment_3": -0.0127, "di_pol_1": 70.38765481296709, "di_pol_2": 84.64684515268426, "di_pol_3": 51.9983479731346, "di_pol_4": 8.188084503808906, "di_pol_5": 0.493791045089769, "di_pol_6": -1.664955514361674, "homo_energy": -0.328, "iso_di_pol": 69.01094931292864, "lumo_energy": -0.091, "quad_moment_1": -0.1774, "quad_moment_2": -4.1837, "quad_moment_3": 4.3611, "quad_moment_4": -1.1546, "quad_moment_5": -0.1819, "quad_moment_6": 0.4996, "hash": "10057135572954706219858144617497565556253577438250613362809805233711683633475707232840391232882836313517451743124011435473754179322031382412130912040292093", "id": "MD_1005713557295470621985814"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001513917682748838561029
|
10015139176827488385610294381820965396489534880189341477580698256799631758063133389749682556612665186989733377957843520509228520099399203211997569233792472
| 2025-04-16T18:27:12
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,433.873858
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1817010179617209895266138
|
181701017961720989526613851377894994798575783386234729943649232050662602383933562675013841544854233942817739668760502094197659076387295490978903080660258
|
1432745981093422810870075324789353317940180247673721883658629590793754015036920272981348531699870624039319847842305532142539892869648008356303356646252156
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9185766951,
-1.7504858668,
0.8761820603
],
[
-2.0035680351,
-1.3268515068,
-0.0006892897
],
[
-1.3138770451,
-0.0012070268,
0.0781483303
],
[
0.0982802049,
-0.2039898768,
-0.0106719397
],
[
0.8102214049,
1.0351369832,
-0.0379825397
],
[
2.2800026249,
0.7542393332,
-0.0236611897
],
[
3.1530282749,
1.2753857032,
-0.8907673697
],
[
-3.4223587351,
-2.7105100168,
0.7569735903
],
[
-3.1991961451,
-1.1457720568,
1.7424874303
],
[
-1.7263560051,
-1.9505716768,
-0.8565476697
],
[
-1.5756990551,
0.5208108732,
1.0205272703
],
[
-1.6467754751,
0.6447812432,
-0.7626601597
],
[
0.5355230049,
1.6373436932,
0.8547370003
],
[
0.5332136149,
1.6262630732,
-0.9340964897
],
[
2.6233142249,
0.0899987332,
0.7759015603
],
[
2.8268550549,
1.9314400132,
-1.7019804797
],
[
4.2218547049,
1.0708294232,
-0.8173465497
]
] |
[
false,
false,
false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
"C",
"H",
"O"
] |
[
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] |
[
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4967/MD_1015962046904190627194967.json
| null |
{"aniso_di_pol": 51.70412180576994, "di_moment_1": -0.2134, "di_moment_2": 0.4379, "di_moment_3": 0.0192, "di_pol_1": 103.2360135711186, "di_pol_2": 77.33035065371998, "di_pol_3": 75.2481267135718, "di_pol_4": 17.66519364803286, "di_pol_5": -16.36165663311183, "di_pol_6": -8.259281027224478, "homo_energy": -0.277, "iso_di_pol": 85.27149697947013, "lumo_energy": -0.003, "quad_moment_1": 0.9511, "quad_moment_2": -0.6924, "quad_moment_3": -0.2587, "quad_moment_4": 1.1223, "quad_moment_5": -0.9487, "quad_moment_6": -0.5129, "hash": "10159620469041906271949679187489974272461778268796342816442357731422917068834514686352780712218941720303093361391538550012492428215392784740110169064255547", "id": "MD_1015962046904190627194967"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001613758732573973235091
|
10016137587325739732350914499774246614514728279438405339588985032211602533225210454660510822936685963433272366293639272980301212036940502575156341764127839
| 2025-04-16T17:10:51
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,725.606672
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2924223914901967871710848
|
2924223914901967871710848936174563701374811026913624803097465622809147499031167553920958132974720008811050657737012082807284786865854742975282669277608521
|
8798768735018444062499165496978217087333879733488475410420875949345473946828021412748865173958713659886161635560322819698056728161396257417546367583639390
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.4624787794,
0.3317711182,
1.1780081719
],
[
-0.0057608394,
0.2483447582,
0.7032931819
],
[
0.0771023406,
-0.2699165118,
-0.6762388281
],
[
-0.2423709194,
-1.5934973918,
-0.7665557981
],
[
0.1891125606,
-2.2603871418,
-1.7769607681
],
[
0.6458392306,
1.5636360582,
0.7345127819
],
[
1.1691119606,
2.6048899382,
0.7692911519
],
[
-1.5049853694,
0.6705574282,
2.2205766919
],
[
-1.9084055394,
-0.6668613718,
1.1042768519
],
[
-2.0288748094,
1.0266525782,
0.5458003819
],
[
0.5632947206,
-0.4019704918,
1.3967350319
],
[
0.9325316906,
0.0146755282,
-1.1709150581
],
[
-0.1187935894,
-3.3028192018,
-1.8583233181
],
[
0.8380561906,
-1.8307554718,
-2.5567464681
]
] |
[
false,
false,
false
] |
C4H7N3
|
C4H7N3
|
A7B4C3
|
[
"C",
"H",
"N"
] |
[
0.2857142857142857,
0.5,
0.21428571428571427
] |
[
6,
6,
7,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7399/MD_1080612777501082612987399.json
| null |
{"aniso_di_pol": 42.050259355025226, "di_moment_1": -0.1521, "di_moment_2": -1.1921, "di_moment_3": -0.287, "di_pol_1": 62.49936431300561, "di_pol_2": 89.97715776389552, "di_pol_3": 71.72036718220218, "di_pol_4": 6.322763983397021, "di_pol_5": -5.834236797426066, "di_pol_6": 17.88382981948297, "homo_energy": -0.267, "iso_di_pol": 74.7322964197011, "lumo_energy": -0.025, "quad_moment_1": 0.7854, "quad_moment_2": -5.4641, "quad_moment_3": 4.6787, "quad_moment_4": -4.5783, "quad_moment_5": -3.1911, "quad_moment_6": 0.3103, "hash": "10806127775010826129873997531815924404847275174355906402607687377880638407927245008823272981886189138401023400114897759973616608262325839171015482455870850", "id": "MD_1080612777501082612987399"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001643236513253136776068
|
10016432365132531367760689180706031677685045066308525771132628717230197077169452184480834330358861769779198756844650148859564740192149355153749056850561584
| 2025-04-16T22:03:29
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,837.058033
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2225760461823477422024835
|
2225760461823477422024835803754707503294891811051175874054237168796403204204928422297574227651678833742594936915194067263722638412905530528406674179555308
|
2064138155089629999862976481145625992273322240477386625568173835450779637608662477063595078503553552945413091093785789786469159580430167732213304764424798
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4324365305,
-0.1055148425,
-0.0024433758
],
[
-0.9433313605,
0.0584293475,
0.0990341642
],
[
-0.2653553305,
1.1945467675,
-0.1599802758
],
[
1.2189428095,
1.1412533675,
0.0278074042
],
[
1.7482077495,
-0.1254818725,
-0.4511682958
],
[
1.1233329095,
-1.2585997525,
0.0845041142
],
[
-0.1273801605,
-1.1148985325,
0.4079525842
],
[
-2.7020847405,
-0.8519477625,
-0.7653290358
],
[
-2.9179701605,
0.8435212875,
-0.2627518458
],
[
-2.8529109605,
-0.4567873525,
0.9530629142
],
[
-0.7564827705,
2.1138371975,
-0.4859424858
],
[
1.7550665295,
1.8976928675,
-0.5593754758
],
[
1.5038620695,
1.2504887875,
1.0948121742
],
[
-0.5811088905,
-2.0256484225,
0.8091183142
]
] |
[
false,
false,
false
] |
C5H7NO
|
C5H7NO
|
A7B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.5,
0.07142857142857142,
0.07142857142857142
] |
[
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0004/MD_1178398512953319477200004.json
| null |
{"aniso_di_pol": 31.216134652690396, "di_moment_1": -1.1666, "di_moment_2": 0.8074, "di_moment_3": 0.2676, "di_pol_1": 83.88069522518863, "di_pol_2": 77.45580527162028, "di_pol_3": 52.78559349905475, "di_pol_4": 4.887698966737603, "di_pol_5": -2.440409716030765, "di_pol_6": -5.050066162985988, "homo_energy": -0.254, "iso_di_pol": 71.37403133195455, "lumo_energy": -0.052, "quad_moment_1": -0.8232, "quad_moment_2": 1.6349, "quad_moment_3": -0.8117, "quad_moment_4": 3.9442, "quad_moment_5": 0.613, "quad_moment_6": -1.176, "hash": "11783985129533194772000049891744556736860160027721084539314503066847010577853356266383189267779005923092727899814269162017978024679145579888555508397324002", "id": "MD_1178398512953319477200004"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001686358842298974848560
|
10016863588422989748485604012597374359654216541776630734546277240123241526389919619848757630403467639840434910048264652441172620620336951581657034605238305
| 2025-04-16T15:43:58
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,216.801122
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5580194231834043046427386
|
5580194231834043046427386928680749253518559754843262735236542854050039189474873143699833793673307353350588439171516831386750995898788949279300488856807968
|
11599889752050305143038555359567821868617639324900243773530797028299127933696035667250935166712492938388146584626881229672450967413160154554932190448375028
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1881529019,
-1.7216843496,
-1.0323731898
],
[
-0.3877865419,
-1.8659529596,
0.1452210602
],
[
0.4544507381,
-0.6209481296,
0.3100486502
],
[
1.0032362381,
0.0791476204,
-0.8543872398
],
[
-0.1029630819,
0.7141047904,
-0.0813627598
],
[
0.2204398081,
1.9022104404,
0.6688771202
],
[
0.4543683881,
2.8554835704,
1.3008760602
],
[
-1.6799061819,
-2.5462280796,
-1.1729403998
],
[
0.2859810381,
-2.7385519596,
0.0596928902
],
[
-1.0136150019,
-2.0015460996,
1.0463498102
],
[
1.1308155481,
-0.6497853096,
1.1694172402
],
[
0.5748201781,
-0.3201235396,
-1.6996491098
],
[
-1.1009502819,
0.7108066004,
-0.5260110798
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
8,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7658/MD_1298933036511941433407658.json
| null |
{"aniso_di_pol": 30.573792401914595, "di_moment_1": -0.9251, "di_moment_2": -2.3843, "di_moment_3": -0.4645, "di_pol_1": 54.15731272752831, "di_pol_2": 81.0838282429465, "di_pol_3": 59.48009134898339, "di_pol_4": 4.08327602935129, "di_pol_5": 1.796215283759576, "di_pol_6": 9.39880941899172, "homo_energy": -0.3, "iso_di_pol": 64.9070774398194, "lumo_energy": -0.013, "quad_moment_1": 0.8453, "quad_moment_2": -1.393, "quad_moment_3": 0.5477, "quad_moment_4": -0.3783, "quad_moment_5": 0.8652, "quad_moment_6": -4.0766, "hash": "12989330365119414334076587547597066231201357896569122613646698500893581058619035043393514060033977468388661868077937405489333385102425081973995601829998183", "id": "MD_1298933036511941433407658"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001827838409097700906098
|
10018278384090977009060981102093776994040817187727839827623293502859369205432050520522974516861319861870263438694193298606344672442861233342194104735711743
| 2025-04-16T17:45:49
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,838.331036
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5096047030566907194719026
|
5096047030566907194719026371879078445798865522793529470765006909404064770237379856500253868579857530305722192864770957867513643747786101536261779602459645
|
5367306052861921364573510420079221725934672043045253211449807687550122097763430742216524821123863826543976819893746237561535997586054806359977838552642203
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7515691303,
-2.6820370777,
-0.568700625
],
[
-0.6084181603,
-2.0180869777,
-0.011259425
],
[
-0.7187789803,
-0.6439025877,
-0.262599475
],
[
0.2994395497,
-0.0019448277,
0.190429535
],
[
0.3363404197,
1.4602498923,
0.026755965
],
[
1.1046868097,
2.3090872923,
0.961982165
],
[
1.6266162197,
2.0210622723,
-0.342477775
],
[
-1.6091131003,
-3.7438836177,
-0.335498195
],
[
-1.7946282303,
-2.5389233677,
-1.658212795
],
[
-2.6804529203,
-2.3159000077,
-0.107361725
],
[
1.1414822697,
-0.5080646677,
0.681334525
],
[
-0.5217864103,
1.8955413023,
-0.495096795
],
[
1.6394993397,
1.8410181123,
1.795865045
],
[
0.7774815497,
3.3415963323,
1.124261625
]
] |
[
false,
false,
false
] |
C4H7NO2
|
C4H7NO2
|
A7B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] |
[
6,
8,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1648/MD_1019779045026245844841648.json
| null |
{"aniso_di_pol": 52.26458953460777, "di_moment_1": -0.4337, "di_moment_2": -0.0386, "di_moment_3": 0.5703, "di_pol_1": 68.96587112820526, "di_pol_2": 90.00695389617391, "di_pol_3": 55.76597052223121, "di_pol_4": 21.51734797536, "di_pol_5": 8.39647473298278, "di_pol_6": 8.876775362007479, "homo_energy": -0.271, "iso_di_pol": 71.57959851553679, "lumo_energy": -0.023, "quad_moment_1": -1.9801, "quad_moment_2": 2.6375, "quad_moment_3": -0.6575, "quad_moment_4": 0.5657, "quad_moment_5": 2.9875, "quad_moment_6": 3.6167, "hash": "10197790450262458448416481681075812150201053450913674163954977688242177083217383235330828267351982538775726052527048817636690449732247378684810619707561801", "id": "MD_1019779045026245844841648"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001833502455728480786831
|
1001833502455728480786831007941496431954723772815879281692528104915299079011448916413031561922449828077840128176835441060305149957264700190550614053081542
| 2025-04-16T17:17:21
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -6,850.282945
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6926274629466014327509772
|
6926274629466014327509772077545645532770964913879845277328817932264052463166546170415294978201027107743469321701275946781564391347140270579044942293148468
|
4508625382802283761438165721661409927752463153838927951011117387137767218053244089912200338168664171208552809234066447918154686063274861601915628437474622
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3629246637,
-1.6718074966,
0.561561397
],
[
-0.8646734937,
-1.4100529666,
0.661041247
],
[
-0.4735904737,
-0.2609995566,
-0.158200633
],
[
0.9468722163,
0.0769755034,
-0.030079433
],
[
1.2993978063,
1.2545587734,
-0.890743533
],
[
1.8795245263,
2.3734785734,
-0.442830063
],
[
-2.6440673337,
-2.5571435666,
1.148746357
],
[
-2.6599677337,
-1.8348321566,
-0.483851903
],
[
-2.9410012137,
-0.8188803766,
0.950457427
],
[
-0.3075826237,
-2.2875127666,
0.289426427
],
[
-0.5762914237,
-1.2878792766,
1.729449377
],
[
-1.0282656037,
0.5542056734,
0.121153957
],
[
1.5216097363,
-0.8044419766,
-0.371185993
],
[
1.2622819063,
0.2717359534,
1.019223067
],
[
1.0383079263,
1.1579710834,
-1.950114353
],
[
2.1372796363,
2.4953569034,
0.612810557
],
[
2.1236516963,
3.1995030834,
-1.112408183
]
] |
[
false,
false,
false
] |
C5H11N
|
C5H11N
|
A11B5C
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.6470588235294118,
0.058823529411764705
] |
[
6,
6,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8510/MD_9460482987430152399868510.json
| null |
{"aniso_di_pol": 32.68186400825272, "di_moment_1": -0.031, "di_moment_2": -0.0147, "di_moment_3": 0.3619, "di_pol_1": 78.15250049325712, "di_pol_2": 84.53270386899001, "di_pol_3": 67.41589109941317, "di_pol_4": 16.41375637503244, "di_pol_5": -0.83974385084259, "di_pol_6": -3.330215355492122, "homo_energy": -0.249, "iso_di_pol": 76.70036515388676, "lumo_energy": 0.002, "quad_moment_1": -0.712, "quad_moment_2": 0.9996, "quad_moment_3": -0.2876, "quad_moment_4": 0.3117, "quad_moment_5": -0.6552, "quad_moment_6": -0.2625, "hash": "9460482987430152399868510100413083524605269094335612496530158200258902934832378405460274184020814235266334251238446244253325773276053736676868212309724062", "id": "MD_9460482987430152399868510"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001873568768117459402624
|
10018735687681174594026240972704550867139380036096744293077038549525610044303193226282603552183538227187512270946175237179531815275969758846007376997471732
| 2025-04-16T18:16:44
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,698.569148
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8967088735406306768524731
|
8967088735406306768524731658508481899988334470158873375362707461165335983917484738828982901165125289746421347863123872040784174262558534509861910847774943
|
4047848786916916170646272652751342514103772212838134224158944458026154217503109238437700007737653965992230112138552629132434023764114510202360208143837661
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5315786978,
0.0731199982,
0.8015800126
],
[
-1.3661023678,
0.0097488282,
0.8085180626
],
[
0.1046039922,
-0.0157249618,
0.8209641026
],
[
0.6862435622,
-1.2246220518,
0.0428303826
],
[
1.0044234222,
-0.5626549318,
-1.2786469574
],
[
0.9776072422,
0.7237359282,
-1.2378969974
],
[
0.6940339522,
1.1326668682,
0.0670036726
],
[
0.4394543722,
0.0103062582,
1.8673918126
],
[
-0.0144685878,
-2.0648581318,
-0.0342281274
],
[
1.6061089122,
-1.5888957918,
0.5289357126
],
[
1.2960435422,
-1.0791745418,
-2.1916099374
],
[
0.1174126322,
1.9754813482,
0.0527101826
]
] |
[
false,
false,
false
] |
C4H5N3
|
C4H5N3
|
A5B4C3
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.4166666666666667,
0.25
] |
[
7,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9057/MD_1283073072180026871929057.json
| null |
{"aniso_di_pol": 17.776523750493645, "di_moment_1": 1.0451, "di_moment_2": -0.7372, "di_moment_3": 0.3396, "di_pol_1": 68.95608663042646, "di_pol_2": 64.79541104519585, "di_pol_3": 60.35129642400996, "di_pol_4": -2.877544441501415, "di_pol_5": -8.467427068414699, "di_pol_6": 2.615349042514527, "homo_energy": -0.268, "iso_di_pol": 64.70093136654408, "lumo_energy": -0.023, "quad_moment_1": -7.0591, "quad_moment_2": 4.8072, "quad_moment_3": 2.2519, "quad_moment_4": -2.8905, "quad_moment_5": 2.4591, "quad_moment_6": 2.0726, "hash": "12830730721800268719290577483323695291367236683754074227695595159059644371831104660911188629256732693388826313952702890889698429269842362780424223013611465", "id": "MD_1283073072180026871929057"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001848394261649632694596
|
10018483942616496326945969035374608024272089013414437739775130995496092785652873097433614566064186428629386775296524242366055577626889490239918557143463383
| 2025-04-16T19:57:19
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,290.786219
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2656180856647054296223262
|
2656180856647054296223262085660087951163539283280222667982816348592671011383709441277499501454933272518831636947387744587415802067297489700167363318158560
|
1913674485301121315949325382813635031035417331800322444993235843412128542013835379364396334357922532172039293528708276843675235169290552026445248681478305
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3499969705,
-0.0587406261,
0.3567959388
],
[
-1.0438117505,
-0.0338257961,
0.0332226388
],
[
-0.2686241105,
1.1996603339,
-0.3572251312
],
[
1.1570795395,
1.1522745439,
0.2144954388
],
[
1.8682223995,
-0.0938331761,
-0.0827492112
],
[
1.1288897695,
-1.1401127261,
-0.1631447812
],
[
-0.2537495205,
-1.1888325961,
-0.0306919212
],
[
-2.9280049705,
0.8628771039,
0.3661090388
],
[
-2.8671755505,
-0.9873808261,
0.6029790988
],
[
-0.8047962505,
2.1010335339,
-0.0308261312
],
[
-0.2025364805,
1.2321254539,
-1.4589721912
],
[
1.1267008795,
1.2768485539,
1.3126609988
],
[
1.7491749195,
1.9922155039,
-0.1787372412
],
[
1.5907626595,
-2.1177594161,
-0.3434289012
],
[
-0.7066542205,
-2.0968338761,
0.0194386288
]
] |
[
false,
false,
false
] |
C5H8N2
|
C5H8N2
|
A8B5C2
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3702/MD_8074673571892477113913702.json
| null |
{"aniso_di_pol": 41.83819531960437, "di_moment_1": -0.7679, "di_moment_2": -0.3507, "di_moment_3": -0.0096, "di_pol_1": 102.5514307200181, "di_pol_2": 77.4892830851082, "di_pol_3": 55.95853689717244, "di_pol_4": 2.370005057174259, "di_pol_5": -5.777742745943209, "di_pol_6": 0.845747566401497, "homo_energy": -0.232, "iso_di_pol": 78.66641690076625, "lumo_energy": -0.007, "quad_moment_1": -5.1875, "quad_moment_2": 6.6116, "quad_moment_3": -1.424, "quad_moment_4": 0.5536, "quad_moment_5": 0.0023, "quad_moment_6": 0.0091, "hash": "8074673571892477113913702453164033803547569964177689357235206592773261170590553873188862261547066952111432592245470249415736800177435279500792301001163263", "id": "MD_8074673571892477113913702"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001858791587799076800409
|
10018587915877990768004094911436075250995388172522839308225087779894135680873628335101190369026483637428886448987028682023843728086823749120045747604207666
| 2025-04-16T16:28:13
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,879.131115
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2516783851177208703932310
|
2516783851177208703932310805728895486750692443807251945047893976890476805604059779712418272383498781621814130061018124211042754631480555928142056871604903
|
8952090799050506243792704238713458058071267776218498900596079294087062795528545789312769295346889259407378536394489381375260740583947752197281523471361519
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8773150732,
-0.0091719754,
0.4394946596
],
[
-0.3663186432,
-0.0231521454,
0.4780403196
],
[
0.2947155868,
-0.0781397054,
1.7745176796
],
[
0.4101817568,
-0.7100907654,
-0.6333012104
],
[
-0.3491213632,
-1.3603924954,
-1.6289725404
],
[
0.4396095268,
0.8021882946,
-0.5262662204
],
[
1.5977783568,
1.4458267246,
-0.0751273304
],
[
-2.2469514732,
0.0334573646,
-0.5932104104
],
[
-2.2684162632,
0.8642062446,
0.9847709696
],
[
-2.2906213132,
-0.9195533354,
0.9020455196
],
[
0.2785564168,
-1.0275770354,
2.1553041596
],
[
-0.1939614032,
0.5245128246,
2.4422189096
],
[
1.3314144168,
-1.2218374654,
-0.3242141304
],
[
0.1135788868,
-1.2327594954,
-2.4759812704
],
[
-0.1148395232,
1.3750725546,
-1.2747353704
],
[
1.7020297968,
1.1093419946,
0.8471715396
]
] |
[
false,
false,
false
] |
C4H9NO2
|
C4H9NO2
|
A9B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5625,
0.0625,
0.125
] |
[
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5486/MD_8413447920975245746355486.json
| null |
{"aniso_di_pol": 9.423992452006987, "di_moment_1": -0.4535, "di_moment_2": -0.3538, "di_moment_3": 0.4183, "di_pol_1": 68.26534086396529, "di_pol_2": 62.53175967719731, "di_pol_3": 70.41842783205429, "di_pol_4": 2.925112145623684, "di_pol_5": -1.332276809997518, "di_pol_6": 1.629240149636503, "homo_energy": -0.248, "iso_di_pol": 67.0718427910723, "lumo_energy": -0.002, "quad_moment_1": -2.8067, "quad_moment_2": -3.1441, "quad_moment_3": 5.9508, "quad_moment_4": -4.1031, "quad_moment_5": -1.2003, "quad_moment_6": -0.2096, "hash": "8413447920975245746355486219590464395764238966931228481342991776050081600557262590756846772769683049887105912166226977495831659852837772698053558466397409", "id": "MD_8413447920975245746355486"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001783162085694312456009
|
10017831620856943124560097635104890760963913225551162296165615784591624030560753215293361609891472547828980791177258957355264206844828102102797973547301624
| 2025-04-16T21:37:22
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,863.683273
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3629147637423119691546822
|
3629147637423119691546822646801176698142363349790711263363398047151861896951761769668776857413903656731631719113900455386973112385913744077492515357330647
|
11197041541554654642317223794241026335980307437455939249004087896044540473507299820081008968320801506057922360657781263629746939107442356961937755256838884
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7788545105,
-2.0847301342,
1.2500946625
],
[
-0.5082744905,
-1.7563270842,
-0.1273565875
],
[
-0.0117597305,
-0.3497252942,
-0.1988287075
],
[
1.1389894995,
0.0820739058,
-0.7348825075
],
[
1.2683883695,
1.5775845858,
-0.5817937775
],
[
-0.0548881805,
2.0362554758,
-0.0865124575
],
[
-0.7719595605,
0.8248354858,
0.3873791325
],
[
-1.2355784005,
-2.9425775342,
1.2637079125
],
[
-1.4376034305,
-1.8452037242,
-0.7252663975
],
[
0.2400688395,
-2.4440026542,
-0.5615726775
],
[
1.9147698695,
-0.5522420442,
-1.1668613775
],
[
2.0630280995,
1.8184365258,
0.1519087125
],
[
1.5396210095,
2.0965918958,
-1.5152642775
],
[
-0.5698212905,
2.4074884958,
-0.8861087175
],
[
-1.8322942705,
0.8498906458,
0.0862872125
],
[
-0.7594416005,
0.7650215458,
1.4908942025
]
] |
[
false,
false,
false
] |
C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5625,
0.0625,
0.0625
] |
[
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5021/MD_5700672076294498798175021.json
| null |
{"aniso_di_pol": 28.59052576701326, "di_moment_1": -0.229, "di_moment_2": -0.6908, "di_moment_3": -0.8422, "di_pol_1": 76.73003323595334, "di_pol_2": 80.89450074729203, "di_pol_3": 63.73685131484623, "di_pol_4": 8.91247525992054, "di_pol_5": -9.696725962976496, "di_pol_6": -4.349972589478039, "homo_energy": -0.246, "iso_di_pol": 73.7871284326972, "lumo_energy": -0.004, "quad_moment_1": 1.5427, "quad_moment_2": 1.0015, "quad_moment_3": -2.5442, "quad_moment_4": 1.8921, "quad_moment_5": -0.4715, "quad_moment_6": -1.554, "hash": "5700672076294498798175021747780245903054288764781264967049213767525396117116365922703592604089257480507549770148542094833265934603430918362791422457822683", "id": "MD_5700672076294498798175021"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001950150468274539978674
|
10019501504682745399786742579412679585849944466706172259916942688231782879623266465333041486066180979418896372929032656141434808725855694402900008400805270
| 2025-04-16T18:06:19
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,325.245121
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4383257510128295741709532
|
4383257510128295741709532916949348326885987135181267895547574586932682064582692060355598447328156489264722471439221836074117966858269543685057126912782168
|
8805199610547906333837044092899945492335699331540652516998956282817236680806829673973745389790112000634760589057837789896962100888434871929349161485111185
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5715492505,
1.6851176172,
1.2024987377
],
[
0.3870730105,
0.7998139572,
0.3803478577
],
[
0.9156321205,
-0.6298001828,
0.6024008477
],
[
-0.0541469395,
-1.6771277628,
0.3263811077
],
[
-0.8811459395,
-2.5376184728,
0.1097607377
],
[
-0.2970936395,
1.0500465972,
-0.8709335223
],
[
-0.8511338795,
1.2862486372,
-1.9263076823
],
[
1.2749123905,
-0.6770675828,
1.6408338477
],
[
1.7942611805,
-0.7487105228,
-0.0571058623
],
[
-1.6077693595,
-3.3005925328,
-0.0815148723
],
[
-1.3489066095,
1.4960530572,
-2.8520990923
]
] |
[
false,
false,
false
] |
C6H4O
|
C6H4O
|
A6B4C
|
[
"C",
"H",
"O"
] |
[
0.5454545454545454,
0.36363636363636365,
0.09090909090909091
] |
[
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5281/MD_1182352725711461463025281.json
| null |
{"aniso_di_pol": 31.41089997524393, "di_moment_1": -0.1307, "di_moment_2": -0.6839, "di_moment_3": -0.9021, "di_pol_1": 63.32404450520618, "di_pol_2": 77.91001663192911, "di_pol_3": 74.79578263896845, "di_pol_4": 7.244693654427418, "di_pol_5": 14.64863534456542, "di_pol_6": -1.674855258829848, "homo_energy": -0.293, "iso_di_pol": 72.00994792536791, "lumo_energy": -0.076, "quad_moment_1": 1.9014, "quad_moment_2": -3.0118, "quad_moment_3": 1.1103, "quad_moment_4": -0.1434, "quad_moment_5": 2.2893, "quad_moment_6": -3.9055, "hash": "11823527257114614630252811493912126799828999936682089823015858042117106689831833485309130665413185232731318609496113127342002742786393171939973571712186838", "id": "MD_1182352725711461463025281"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002006153196986809030478
|
10020061531969868090304789458790458110513707766457088312760817767042193983227133309344416445505088766917471437073623013084259874371527963460713867050579477
| 2025-04-16T21:14:40
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,295.304438
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5649085365156274934088004
|
5649085365156274934088004265584788965410982722285349616889797679116983435300420227327595922253094643600644043857542552661523566381966690537798374842504399
|
2768989203605397138751178988880737530747334037498246022942500079433187553878022268498790894894899913578574169255546228720080447933482577209666589621196139
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4242151276,
-1.5463901126,
-0.043970662
],
[
-1.2113199676,
-1.3852418926,
-0.011976712
],
[
-0.5506484276,
-0.0779150326,
-0.014927122
],
[
0.8035679824,
0.0004393074,
0.023149368
],
[
1.5489965024,
1.1957440274,
0.024845568
],
[
2.2254516424,
2.2084864374,
0.027546808
],
[
-0.5115913776,
-2.2613918326,
0.022816408
],
[
-1.1815373276,
0.8125808974,
-0.048083062
],
[
1.3783814224,
-0.9338666626,
0.055599938
],
[
2.8121819124,
3.1047214174,
0.029604548
]
] |
[
false,
false,
false
] |
C5H4O
|
C5H4O
|
A5B4C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.4,
0.1
] |
[
8,
6,
6,
6,
6,
6,
1,
1,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5110/MD_5150674917354536972705110.json
| null |
{"aniso_di_pol": 82.42860699145042, "di_moment_1": 1.3802, "di_moment_2": 0.55, "di_moment_3": 0.0305, "di_pol_1": 98.86199726839631, "di_pol_2": 83.10885768150503, "di_pol_3": 39.84275173806719, "di_pol_4": 36.46399556421946, "di_pol_5": 1.092617831775959, "di_pol_6": 0.331941354621839, "homo_energy": -0.291, "iso_di_pol": 73.93786889598951, "lumo_energy": -0.095, "quad_moment_1": -3.663, "quad_moment_2": 4.0823, "quad_moment_3": -0.4192, "quad_moment_4": -1.5301, "quad_moment_5": -0.0662, "quad_moment_6": -0.1188, "hash": "5150674917354536972705110400550665851669680085957848253310620830822459444502089022474232607183021725788465956672598903925776178322874912297035743815164172", "id": "MD_5150674917354536972705110"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002018109582482741221691
|
10020181095824827412216919882954651411660251262671360316666257469796759585408390927847795454257356297917049985162124994162050846038753049252253840391200969
| 2025-04-16T16:23:01
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,374.548116
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7282098501471618003205471
|
7282098501471618003205471411968813434906469914785925807890913405707028612196364385594183446689797570066294228628498695951842388836354309082663336412098297
|
5820188657150263975538749783521166887812226490593381830769941304159560770767315071675142179843397249686981620634956323954180553798206167344306875510857650
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9088901603,
-2.3951556161,
0.1192297115
],
[
-0.4748045103,
-2.4194277061,
0.1933782415
],
[
0.0381251897,
-1.0560793961,
0.2015528115
],
[
0.4913389797,
0.0719346239,
0.1972679115
],
[
1.0524424197,
1.3962849039,
0.2176285715
],
[
0.9754714097,
2.2956862039,
-0.9578002285
],
[
0.1292166197,
2.5165463339,
0.1787350715
],
[
-2.2097538803,
-3.3205137961,
0.1180653815
],
[
-0.0414451603,
-2.9585537661,
-0.6713063785
],
[
-0.1320023603,
-2.9359105561,
1.1105579515
],
[
1.8894976697,
1.5405585639,
0.9111332115
],
[
0.4674298697,
1.9358012439,
-1.8579466385
],
[
1.7682212597,
3.0371007939,
-1.1063856385
]
] |
[
false,
false,
false
] |
C5H6O2
|
C5H6O2
|
A6B5C2
|
[
"C",
"H",
"O"
] |
[
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] |
[
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9234/MD_6841942924426682579249234.json
| null |
{"aniso_di_pol": 48.3609446061003, "di_moment_1": 0.8593, "di_moment_2": -1.0122, "di_moment_3": -0.3583, "di_pol_1": 61.01804072856977, "di_pol_2": 96.29345467945507, "di_pol_3": 55.40183013484455, "di_pol_4": 15.70904285640158, "di_pol_5": -0.910834708311538, "di_pol_6": -6.375976182398363, "homo_energy": -0.275, "iso_di_pol": 70.90444184762313, "lumo_energy": -0.01, "quad_moment_1": -2.8572, "quad_moment_2": 4.9094, "quad_moment_3": -2.0522, "quad_moment_4": 5.1063, "quad_moment_5": 0.1533, "quad_moment_6": -2.6632, "hash": "6841942924426682579249234137503915249891471677756820033013912888329592865156612560982286692523465365640696250711072373487007700237772159854652643997721059", "id": "MD_6841942924426682579249234"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002260094784272143636158
|
10022600947842721436361584316768595439137459256909160151044746807366256570082748187317111544198401380825054608807359876789938746696787061084411198438216903
| 2025-04-16T18:55:10
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -19,604.10103
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4471382207997660853595564
|
4471382207997660853595564949981943879778023865522212130675008760964014190967555455267928929418458193652704947175432963325958549971174689505067804017542407
|
3310503980358875138160328390193240952839175924571158504210607686171718365009664185984780397796085522041549597573053568332719960345710731161708748447357069
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.1639114174,
-0.1052563709,
0.0002955889
],
[
-0.5051297874,
-0.4732985509,
0.0023427289
],
[
-0.1778634274,
-1.0799370309,
1.2937943389
],
[
-0.1775922274,
-1.0930261209,
-1.2828172311
],
[
0.1780187526,
1.2353582091,
-0.0062660011
],
[
1.6224939726,
1.2260948991,
-0.0060493411
],
[
2.8345935926,
1.2174409891,
-0.0058542111
],
[
-2.5836895374,
-0.5125084109,
-0.8391155611
],
[
-2.5838649474,
-0.5039657709,
0.8437114089
],
[
-0.2377936874,
1.7203442591,
0.8882987389
],
[
-0.2376092674,
1.7112314791,
-0.9057970611
],
[
3.9054212926,
1.2048104891,
-0.0054498511
]
] |
[
false,
false,
false
] |
C3H5NO2S
|
C3H5NO2S
|
A5B3C2DE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.25,
0.4166666666666667,
0.08333333333333333,
0.16666666666666666,
0.08333333333333333
] |
[
7,
16,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1
] | 12
| 5
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8148/MD_2665873969975983905058148.json
| null |
{"aniso_di_pol": 35.13558590789395, "di_moment_1": -0.8504, "di_moment_2": 0.994, "di_moment_3": -0.0052, "di_pol_1": 93.59887617764453, "di_pol_2": 63.12677864622079, "di_pol_3": 59.9581183390542, "di_pol_4": 8.151884831422596, "di_pol_5": -0.037404748372737, "di_pol_6": -0.01481891038206, "homo_energy": -0.305, "iso_di_pol": 72.22792438763985, "lumo_energy": -0.009, "quad_moment_1": 8.5251, "quad_moment_2": -3.5613, "quad_moment_3": -4.9638, "quad_moment_4": 2.7162, "quad_moment_5": -0.0115, "quad_moment_6": -0.0065, "hash": "2665873969975983905058148076836763960751521691404291664277974167571325034967557994290949120068547983000564541841876649548442396636302760342584556417846459", "id": "MD_2665873969975983905058148"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002281407141849600179891
|
10022814071418496001798913992464045053512938233704193007847229224954710266223887647485028016070495272607525591288942069244030827893697186809354189911193147
| 2025-04-16T16:08:59
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -7,283.822001
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1260202041881968814719077
|
12602020418819688147190772774851870550059805009658295815389697408856045903822277274532050496187095716854389813534517677315580212248135596187357283883262582
|
9458790349055744145687039623876881130363191449754260571432350071369153097866411543273174616883450819852884656072974845989177917069579116078221193838240447
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2355470182,
-1.3358503587,
0.1415112543
],
[
-1.0267069118,
-0.8292363387,
-0.3885721157
],
[
-1.2803607418,
0.4613984113,
-0.0407939257
],
[
-0.3084445618,
1.3514255513,
0.2770468743
],
[
1.0729805282,
0.9485715913,
0.0746919743
],
[
1.3579595482,
-0.3620483087,
-0.0756642057
],
[
0.3944994982,
-2.2930280887,
-0.3700939457
],
[
0.0768095282,
-1.5324815087,
1.2225313043
],
[
-2.3370172118,
0.7130890413,
-0.1473787157
],
[
-0.5796714718,
2.3773427413,
0.5186287443
],
[
1.8414294182,
1.7153806813,
-0.0401705357
],
[
2.3515147882,
-0.7273934787,
-0.3356917557
]
] |
[
false,
false,
false
] |
C5H6O
|
C5H6O
|
A6B5C
|
[
"C",
"H",
"O"
] |
[
0.4166666666666667,
0.5,
0.08333333333333333
] |
[
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4168/MD_9558415423533972733344168.json
| null |
{"aniso_di_pol": 26.061815662100265, "di_moment_1": 0.2308, "di_moment_2": 0.0689, "di_moment_3": 0.1484, "di_pol_1": 72.18399030235143, "di_pol_2": 71.77581577851164, "di_pol_3": 46.794957125627, "di_pol_4": -2.996185409805799, "di_pol_5": -0.734918066571601, "di_pol_6": 2.328095453277327, "homo_energy": -0.224, "iso_di_pol": 63.58492106883003, "lumo_energy": -0.028, "quad_moment_1": 1.0312, "quad_moment_2": 1.9339, "quad_moment_3": -2.9651, "quad_moment_4": -1.7083, "quad_moment_5": -0.6209, "quad_moment_6": -0.1499, "hash": "9558415423533972733344168213051452753087501872376979924178414685554285718441481469838803130220745672786590712528116332441941426139459512506873312078558873", "id": "MD_9558415423533972733344168"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002242028460629034444361
|
10022420284606290344443618961012098552278829366750231085267178446010013800858652269671077690591000134097110512425466057069841957707180837990341689054567612
| 2025-04-16T20:43:32
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,307.977512
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4193742025979712690205478
|
4193742025979712690205478150282948260702589466930220794181293291965662545634943060481754515249225614448477087555480411991478495913199987393514519870605434
|
13211367076732435667979638177793086897309824811569221445844124360089416486396297631272153083783997256646245913655174106995524730849754686201281758799565645
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2582735846,
0.1790304938,
-0.6219209157
],
[
-0.7668105146,
0.3159814438,
-0.8891497957
],
[
0.0265453654,
1.3908241938,
-0.0865593657
],
[
0.7866404954,
0.2759076338,
0.5054601843
],
[
1.8950817354,
0.3173971838,
1.3599350243
],
[
0.1490227954,
-0.7318984362,
-0.1958127457
],
[
0.2999587054,
-1.9396494462,
-0.2209328657
],
[
-2.6390578746,
-0.7569489762,
-1.0534686757
],
[
-2.8215868546,
1.0125141338,
-1.0653488957
],
[
-2.4666909546,
0.1606141338,
0.4580597243
],
[
-0.5533526246,
0.3620491038,
-1.9675097157
],
[
-0.5668677546,
1.9587333438,
0.6464440643
],
[
0.6427892054,
2.0746519538,
-0.6892868457
],
[
2.6672946854,
-0.1905991562,
0.9158369443
],
[
1.6628425454,
-0.1805788662,
2.2256268043
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
6,
6,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0737/MD_5917123622766142521360737.json
| null |
{"aniso_di_pol": 22.392238836477787, "di_moment_1": -0.1194, "di_moment_2": 1.0748, "di_moment_3": 0.0847, "di_pol_1": 73.14678448022714, "di_pol_2": 72.37952287421388, "di_pol_3": 61.93217754906757, "di_pol_4": -0.806640763152753, "di_pol_5": 11.1893208554675, "di_pol_6": 1.426661237535608, "homo_energy": -0.274, "iso_di_pol": 69.15282830116954, "lumo_energy": -0.001, "quad_moment_1": 3.152, "quad_moment_2": -5.8531, "quad_moment_3": 2.7011, "quad_moment_4": -1.4262, "quad_moment_5": 0.9087, "quad_moment_6": -2.48, "hash": "5917123622766142521360737622964000093443978996236963255383042993636374506463918629058532490526800484350852588445445507977921817653847241191188407188276471", "id": "MD_5917123622766142521360737"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002225969571390988273752
|
10022259695713909882737523418398989758749106985956959256737886595872908140147521981080791853430908537078917168442706975957042563979128238304765192960874300
| 2025-04-16T15:43:22
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,890.097199
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1171501324266529760115277
|
11715013242665297601152774030626131289460263067541660753963421421735479431947198001516798000707081556159891974798935259508458964738109565871050026914279083
|
6639102445454698650419375137905660068279279931456833629264147556933183673617630891796886630962838942005594495930768625132897764586889030824698143479530364
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8411124129,
-0.6070956794,
0.1996215007
],
[
-0.3046800329,
-0.5002227094,
0.1971990607
],
[
0.2229021971,
-1.2253046194,
-0.9652651793
],
[
0.6167175971,
-1.8723428694,
-1.9134978993
],
[
0.1619984071,
0.9053941906,
0.1976003907
],
[
-0.3411614629,
1.6396311506,
1.3567991407
],
[
1.6234342471,
0.9777108706,
0.1649722307
],
[
-2.2669536329,
-0.2545125994,
1.1470294507
],
[
-2.1343342329,
-1.6556181894,
0.0661689607
],
[
-2.2577983329,
-0.0171590494,
-0.6280741493
],
[
0.0768577871,
-1.0251149894,
1.1087437507
],
[
0.9734610871,
-2.4329274494,
-2.7532934693
],
[
-1.4343003229,
1.7244569806,
1.3265626807
],
[
0.0704810971,
2.6578500706,
1.3328309507
],
[
-0.0478967829,
1.1756537106,
2.3266701807
],
[
2.0032845371,
0.4551159106,
-0.7215399593
],
[
2.0973525071,
0.5288340106,
1.0671130107
],
[
1.9292566471,
2.0314054006,
0.1056127307
]
] |
[
false,
false,
false
] |
C6H11N
|
C6H11N
|
A11B6C
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.6111111111111112,
0.05555555555555555
] |
[
6,
6,
6,
6,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3657/MD_1257207958096960985283657.json
| null |
{"aniso_di_pol": 28.926631860363095, "di_moment_1": -0.0212, "di_moment_2": 0.0131, "di_moment_3": 0.3641, "di_pol_1": 81.88145813889821, "di_pol_2": 84.57489190265699, "di_pol_3": 86.4562849240355, "di_pol_4": -0.67222114390772, "di_pol_5": -6.494412766975604, "di_pol_6": 15.19869032510288, "homo_energy": -0.244, "iso_di_pol": 84.3042116551969, "lumo_energy": 0.001, "quad_moment_1": 0.0191, "quad_moment_2": -0.3326, "quad_moment_3": 0.3135, "quad_moment_4": 0.1192, "quad_moment_5": -1.6153, "quad_moment_6": 2.4463, "hash": "12572079580969609852836577677956697494983477737914361389231271595154225672456358000670971262481746533441739099548318775888030326427697734331395104145158609", "id": "MD_1257207958096960985283657"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002163220857694835203125
|
10021632208576948352031258056287374673197254545251713226747216245657134596042658200945393934910500032848716951479958994163650681802338721648959820709273817
| 2025-04-16T17:45:08
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,868.961394
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3629147637423119691546822
|
3629147637423119691546822646801176698142363349790711263363398047151861896951761769668776857413903656731631719113900455386973112385913744077492515357330647
|
11197041541554654642317223794241026335980307437455939249004087896044540473507299820081008968320801506057922360657781263629746939107442356961937755256838884
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7788545105,
-2.0847301342,
1.2500946625
],
[
-0.5082744905,
-1.7563270842,
-0.1273565875
],
[
-0.0117597305,
-0.3497252942,
-0.1988287075
],
[
1.1389894995,
0.0820739058,
-0.7348825075
],
[
1.2683883695,
1.5775845858,
-0.5817937775
],
[
-0.0548881805,
2.0362554758,
-0.0865124575
],
[
-0.7719595605,
0.8248354858,
0.3873791325
],
[
-1.2355784005,
-2.9425775342,
1.2637079125
],
[
-1.4376034305,
-1.8452037242,
-0.7252663975
],
[
0.2400688395,
-2.4440026542,
-0.5615726775
],
[
1.9147698695,
-0.5522420442,
-1.1668613775
],
[
2.0630280995,
1.8184365258,
0.1519087125
],
[
1.5396210095,
2.0965918958,
-1.5152642775
],
[
-0.5698212905,
2.4074884958,
-0.8861087175
],
[
-1.8322942705,
0.8498906458,
0.0862872125
],
[
-0.7594416005,
0.7650215458,
1.4908942025
]
] |
[
false,
false,
false
] |
C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5625,
0.0625,
0.0625
] |
[
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5021/MD_5700672076294498798175021.json
| null |
{"aniso_di_pol": 28.59052576701326, "di_moment_1": -0.229, "di_moment_2": -0.6908, "di_moment_3": -0.8422, "di_pol_1": 76.73003323595334, "di_pol_2": 80.89450074729203, "di_pol_3": 63.73685131484623, "di_pol_4": 8.91247525992054, "di_pol_5": -9.696725962976496, "di_pol_6": -4.349972589478039, "homo_energy": -0.246, "iso_di_pol": 73.7871284326972, "lumo_energy": -0.004, "quad_moment_1": 1.5427, "quad_moment_2": 1.0015, "quad_moment_3": -2.5442, "quad_moment_4": 1.8921, "quad_moment_5": -0.4715, "quad_moment_6": -1.554, "hash": "5700672076294498798175021747780245903054288764781264967049213767525396117116365922703592604089257480507549770148542094833265934603430918362791422457822683", "id": "MD_5700672076294498798175021"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002117309953678578561442
|
10021173099536785785614421714667859498218400647530988994223825414421448270762868582533732672392481866480723696287451773341527784502360375072696622231988776
| 2025-04-16T15:43:59
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -4,652.631857
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9528970183436940018805412
|
9528970183436940018805412853466586452230587527953125118768199877204355327148032022421138914722400142135789144028227920417243904052113965783879757744337289
|
7911629406831683279760414166181897152233131870109268213201640287243333839401744895938404394045094281766854022741202722837431025540765981101930655930895975
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.379756428,
-0.8519191086,
0.0023985767
],
[
0.156658692,
-0.7953554886,
-0.0012641533
],
[
0.671574362,
0.5718348314,
-0.0009490533
],
[
1.067370382,
1.6691756114,
-0.0007547133
],
[
-1.713516608,
-1.8974641886,
0.0006479867
],
[
-1.791868778,
-0.3536751986,
-0.8842105233
],
[
-1.787474158,
-0.3580489786,
0.8934761367
],
[
0.563052492,
-1.3101539386,
-0.8859047933
],
[
0.567354622,
-1.3122483786,
0.8801619667
]
] |
[
false,
false,
false
] |
C3H5N
|
C3H5N
|
A5B3C
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] |
[
6,
6,
6,
7,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9761/MD_5208976815642898099969761.json
| null |
{"aniso_di_pol": 17.804926287376595, "di_moment_1": -0.6714, "di_moment_2": -1.536, "di_moment_3": -0.0001, "di_pol_1": 42.06423360564045, "di_pol_2": 49.43407556859183, "di_pol_3": 34.70975788117572, "di_pol_4": 7.174279923045375, "di_pol_5": -0.010200238603755, "di_pol_6": -0.001028167947344, "homo_energy": -0.346, "iso_di_pol": 42.069355685136, "lumo_energy": -0.003, "quad_moment_1": 0.3659, "quad_moment_2": -2.1443, "quad_moment_3": 1.7784, "quad_moment_4": -2.6012, "quad_moment_5": 0.0007, "quad_moment_6": 0.002, "hash": "5208976815642898099969761490013887315413566058248074033945457739758928614712237636968361796548778548254106883373782110412214009365396044125543657127698859", "id": "MD_5208976815642898099969761"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002431975396177696725942
|
10024319753961776967259422843135281432861450090209046274228337279713438182739772915558833760332909813134465375814222721835858826403908038018746150213977517
| 2025-04-16T16:47:21
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,323.735581
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8963052492387629796652574
|
8963052492387629796652574943843058623383204764664116543402289563489781669020741088332241404322636308456363357372329857119365262564664882940666334321089121
|
6924563941344401998853968387786694664339003728515018879014152900582522695857054999191888713508265674228352945141687628937948773014355351105948731901143084
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7955137798,
-1.1581135418,
1.5031988712
],
[
-0.8984109498,
-0.8672091918,
0.0301055012
],
[
-1.1414334498,
-1.8229956118,
-0.8818328488
],
[
-0.6947721498,
0.5779587982,
-0.3739897088
],
[
0.7379945102,
1.0689334082,
-0.1509540188
],
[
1.6893435602,
0.3030288182,
-0.7982534188
],
[
1.0958344302,
2.1191805782,
0.5047268412
],
[
0.1653907102,
-0.8064700618,
1.9109437812
],
[
-0.8955920998,
-2.2303637318,
1.7144417412
],
[
-1.5823587898,
-0.6211658018,
2.0577764512
],
[
-1.2750518398,
-2.8666714018,
-0.5896334988
],
[
-1.2282789998,
-1.5881706818,
-1.9447944988
],
[
-1.3668503498,
1.2289928282,
0.2063153912
],
[
-0.9420639298,
0.7046745682,
-1.4395727888
],
[
1.4627085502,
-0.6756013018,
-0.9541656788
],
[
2.6500503902,
0.4995767582,
-0.5290849488
],
[
0.2686153402,
2.6082898882,
0.8632933212
]
] |
[
false,
false,
false
] |
C5H10N2
|
C5H10N2
|
A10B5C2
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
6,
6,
6,
6,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9258/MD_2882023861909650378189258.json
| null |
{"aniso_di_pol": 31.460135208736, "di_moment_1": -0.5702, "di_moment_2": -0.9397, "di_moment_3": -0.0561, "di_pol_1": 73.79823677584373, "di_pol_2": 91.43761643076772, "di_pol_3": 78.92759886645376, "di_pol_4": 8.764823050853193, "di_pol_5": 0.970782611550058, "di_pol_6": 13.03159208249572, "homo_energy": -0.261, "iso_di_pol": 81.3878173576884, "lumo_energy": -0.007, "quad_moment_1": 0.6288, "quad_moment_2": -1.4737, "quad_moment_3": 0.8449, "quad_moment_4": -4.9749, "quad_moment_5": -1.3159, "quad_moment_6": -0.1375, "hash": "2882023861909650378189258206392469693939698863625354741851766420745846249347561261098668782591509375254268560951857892975302158627007915690108091423350304", "id": "MD_2882023861909650378189258"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000027507757264767164507
|
10000275077572647671645072093911954140165496775121911307935282715049169262399132921388344947532905297713420947153923035514192097358331507355102302635523578
| 2025-04-16T22:04:30
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,217.360794
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3828817701623943140534552
|
3828817701623943140534552495401597742634571829098240782877831077824241659128246546804557495408113772585028330001497637685164890198451624116829945469759434
|
11822977893799095569452201044527199409784727671882419434891845230388002645760615035379520550402091760957354447460424580072493448597277055146588837120787026
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6297516688,
-1.2866186488,
0.0247252827
],
[
-1.1720627788,
-1.2525652788,
-0.0171423173
],
[
-0.6002369588,
0.0205459412,
0.3250041127
],
[
0.8048092212,
0.1753868012,
-0.1973125673
],
[
1.3340148112,
-0.5836370288,
-0.9918481973
],
[
1.5193141712,
1.3672596012,
0.2956107027
],
[
2.0823286412,
2.3134111212,
0.6854641827
],
[
-2.9752715188,
-2.2753940688,
-0.3026314373
],
[
-3.1183470988,
-0.5171994288,
-0.6076220573
],
[
-2.9764311488,
-1.1417900588,
1.0591759327
],
[
-0.8012979988,
-1.5680809288,
-0.9158459873
],
[
-0.5844439688,
0.1829308712,
1.4198410927
],
[
-1.1529963788,
0.9032667812,
-0.0845502073
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
6,
7,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6831/MD_7453889698259723182596831.json
| null |
{"aniso_di_pol": 34.978127632342435, "di_moment_1": -1.5007, "di_moment_2": -0.327, "di_moment_3": -0.0172, "di_pol_1": 75.62128419855522, "di_pol_2": 72.25047420763983, "di_pol_3": 55.01409812352165, "di_pol_4": 14.26361408518924, "di_pol_5": -0.047213859894974, "di_pol_6": 9.065596058461452, "homo_energy": -0.273, "iso_di_pol": 67.6286188432389, "lumo_energy": -0.097, "quad_moment_1": 0.4758, "quad_moment_2": -2.8053, "quad_moment_3": 2.3295, "quad_moment_4": -2.1974, "quad_moment_5": 0.4159, "quad_moment_6": -1.0557, "hash": "7453889698259723182596831814313661781086229509267903637347697235230956757456850975258728097594896477280966237471042665856115400387360622570091585261845528", "id": "MD_7453889698259723182596831"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000223178120789340885152
|
10002231781207893408851528672773650549084322596406685830866112756194678494948982328248497937353135395983512400122291486443559440209655423267850031245680720
| 2025-04-16T18:30:46
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -6,856.688593
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7191389915192599791280246
|
719138991519259979128024683045851854826021140593134489114878994519875094751759174061007531496950978002297580495043509023279270174991857120926721854735168
|
7162318281408365529177970109692597299230039060042974557053656583504361209853283917318419071551260128168136434935801997482743095269019311426518689765349296
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7814104329,
-1.1488624489,
-0.0266823086
],
[
-1.3499815329,
-1.0652832889,
0.2514345514
],
[
-0.8312354329,
0.3020781311,
0.1355165914
],
[
0.6426563571,
0.3457341711,
0.4095307814
],
[
1.5601712871,
0.8153356011,
-0.4469755386
],
[
3.0348776771,
0.8747596611,
-0.1901263786
],
[
-3.1014020029,
-2.1996781689,
0.0005798014
],
[
-3.0827271929,
-0.7171541689,
-1.0054356586
],
[
-3.3378524229,
-0.6114001089,
0.7572412214
],
[
-0.8379544029,
-1.6607351789,
-0.4047134086
],
[
-1.3650148729,
0.9126051511,
0.8880932214
],
[
-1.0430888229,
0.7682755111,
-0.8532233086
],
[
0.9590552771,
-0.0539472289,
1.3804094114
],
[
1.2185652371,
1.1985908611,
-1.4172969486
],
[
3.2898404671,
0.4661273611,
0.7975264114
],
[
3.4056904671,
1.9113888111,
-0.2385696586
],
[
3.5944022671,
0.3086394911,
-0.9522318286
]
] |
[
false,
false,
false
] |
C5H11N
|
C5H11N
|
A11B5C
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.6470588235294118,
0.058823529411764705
] |
[
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8967/MD_2393643603026876895638967.json
| null |
{"aniso_di_pol": 38.60952585372274, "di_moment_1": 0.0626, "di_moment_2": 0.1017, "di_moment_3": -0.3959, "di_pol_1": 98.0398421176975, "di_pol_2": 67.46211713280026, "di_pol_3": 66.97991989187504, "di_pol_4": 11.66645961266797, "di_pol_5": -4.898657909907552, "di_pol_6": -4.48745751919332, "homo_energy": -0.246, "iso_di_pol": 77.49395971412427, "lumo_energy": 0.003, "quad_moment_1": 1.6758, "quad_moment_2": -0.9827, "quad_moment_3": -0.6931, "quad_moment_4": 0.5074, "quad_moment_5": 0.2851, "quad_moment_6": 0.9785, "hash": "2393643603026876895638967137926195021978575511663738904857179095712263558026163759261789938214090086011247493882625319072010752017960955161811565964062004", "id": "MD_2393643603026876895638967"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000217882660433004730887
|
10002178826604330047308875109713557310108065188612605411199139634034525522072727819314015698813743811132718934311444007325685041246051182544038487377849869
| 2025-04-16T17:39:39
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,261.359576
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1039019203503479611048349
|
10390192035034796110483492622706197595161541777283782493592408892546721730431743772145018676066741607813010570389689691279130070028758966540168740480334548
|
2709734342496764057823769347767526822696729081305550045111886888338065106225520757875262438857738228392488466549440137737773598964003385008381876574880623
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3037069016,
-0.0971621416,
0.266901078
],
[
-0.9929465216,
-0.0216419216,
-0.027559682
],
[
-0.2273174416,
1.2530077684,
-0.272659112
],
[
1.1904406084,
1.0687678984,
0.198290908
],
[
1.7974577984,
-0.0633497616,
0.278606638
],
[
1.1318907484,
-1.2284884916,
-0.191300852
],
[
-0.1655038416,
-1.2121316016,
-0.220671762
],
[
-2.9141496816,
0.7957606184,
0.412864818
],
[
-2.7997306516,
-1.0646774916,
0.365587448
],
[
-0.6881081416,
2.1232089084,
0.215206918
],
[
-0.2181609316,
1.4711635584,
-1.358949982
],
[
1.7587359884,
1.9402329284,
0.543102898
],
[
-0.6498218216,
-2.1678607616,
-0.454761182
]
] |
[
false,
false,
false
] |
C5H6N2
|
C5H6N2
|
A6B5C2
|
[
"C",
"H",
"N"
] |
[
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] |
[
6,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2935/MD_6778265322183677934992935.json
| null |
{"aniso_di_pol": 44.893038774809646, "di_moment_1": -1.5167, "di_moment_2": 1.0174, "di_moment_3": -0.1479, "di_pol_1": 101.4552910384405, "di_pol_2": 77.10992265117585, "di_pol_3": 50.34253158458269, "di_pol_4": 3.255364320884043, "di_pol_5": -1.973236977009407, "di_pol_6": 1.920031652816494, "homo_energy": -0.27, "iso_di_pol": 76.30258175806635, "lumo_energy": -0.075, "quad_moment_1": -2.4836, "quad_moment_2": 3.0535, "quad_moment_3": -0.5698, "quad_moment_4": 3.8071, "quad_moment_5": -0.6149, "quad_moment_6": 0.1464, "hash": "6778265322183677934992935633106856473987814362626338676422789826139032292012038899963066550635089025786313186178968801102142160696868778926989681146907135", "id": "MD_6778265322183677934992935"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000278893750050623757672
|
10002788937500506237576720984297902569333543290760209511670400958221685407996654991681027975877381936410379830859303544084083472551659228502722170419165531
| 2025-04-16T21:04:14
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,814.436396
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5645519579959502944391889
|
5645519579959502944391889976962335077183568958441350294933902297944350288206378810851926928137819364111979834608352449917749549671388658982292592875058908
|
11475408065987283609356639918091491078255587027598626073066961224026271166391484125973068817279029719452006290722946851418455601763763660877823974327926619
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1029912781,
-1.626996277,
1.1342640345
],
[
-1.2049238081,
-0.970668037,
-0.2528997455
],
[
-0.7875574181,
0.480335943,
-0.2787640455
],
[
-1.6800639581,
1.484350593,
-0.3787605155
],
[
0.5850116919,
0.774137613,
-0.1563497255
],
[
1.6625217219,
-0.080489037,
-0.1818549055
],
[
2.8245748119,
0.300236233,
-0.1041142955
],
[
-1.4489852781,
-2.668895047,
1.0887299145
],
[
-1.7284741181,
-1.089875267,
1.8605310845
],
[
-0.0745808281,
-1.632707787,
1.5204630345
],
[
-2.2477603381,
-1.010770807,
-0.5970501055
],
[
-0.6207375181,
-1.547747257,
-0.9885457855
],
[
-2.7424175681,
1.266585523,
-0.4648494855
],
[
-1.3769472381,
2.532281673,
-0.3737648155
],
[
0.8440805919,
1.759975733,
-0.0892431955
],
[
1.3822304019,
-1.148899027,
-0.2808171355
]
] |
[
false,
false,
false
] |
C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5625,
0.0625,
0.0625
] |
[
6,
6,
6,
6,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7326/MD_3788529395286430432757326.json
| null |
{"aniso_di_pol": 40.10849798019939, "di_moment_1": -1.4139, "di_moment_2": -0.2886, "di_moment_3": -0.003, "di_pol_1": 99.11654164599284, "di_pol_2": 80.85100176031878, "di_pol_3": 57.50131604145943, "di_pol_4": -8.686001240497209, "di_pol_5": 1.863516136082603, "di_pol_6": -4.711733372095202, "homo_energy": -0.253, "iso_di_pol": 79.15628648259035, "lumo_energy": -0.018, "quad_moment_1": -6.6244, "quad_moment_2": 5.787, "quad_moment_3": 0.8374, "quad_moment_4": -0.2863, "quad_moment_5": 0.101, "quad_moment_6": 0.1561, "hash": "3788529395286430432757326191340911937368053844661237597782223628296373954086115579511581481661381400696329178662949708068352032244930257918749578254257543", "id": "MD_3788529395286430432757326"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000145766901639709569250
|
1000145766901639709569250835293865648364356321813410077792661501991444802837967477094035989386556007572958629725511331447956441302686096686854346628371501
| 2025-04-16T20:23:59
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,307.843486
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5530283119731905533562236
|
5530283119731905533562236307411893378007359004705759635187159600111814317999371769831270981607097425668617717820144857753694760948406292161469142674245094
|
10535010492604283497769805586098611946767499286247451453853419878269454552295972507760639137868372468142064867395274864136915942572958930429183660094847716
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.1469560231,
-0.4749758112,
0.2235019161
],
[
-0.6582809431,
-0.4148649212,
0.1695413361
],
[
0.0899788669,
-1.4719252712,
0.1671291661
],
[
1.4291394569,
-1.0943227612,
0.2857152861
],
[
1.5645266669,
0.3386341288,
-0.0514976539
],
[
0.1399578069,
0.8800604788,
0.1952098061
],
[
-0.2924565631,
1.8780859588,
-0.7355312039
],
[
-2.4892336931,
-1.5093535312,
0.1017032061
],
[
-2.6023375631,
0.1539265288,
-0.5552335239
],
[
-2.5172342431,
-0.0950374512,
1.1905486561
],
[
2.0140320269,
-1.7349670912,
-0.2510719339
],
[
1.8212265569,
0.4919760388,
-1.1176179539
],
[
2.3321252069,
0.8212335388,
0.5663188761
],
[
0.0515898069,
1.3744294988,
1.1780143861
],
[
-0.2998289031,
1.4637177788,
-1.6188556739
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
6,
6,
7,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3316/MD_4404751906793830898773316.json
| null |
{"aniso_di_pol": 25.05200329146965, "di_moment_1": 0.2445, "di_moment_2": 0.1762, "di_moment_3": -0.4703, "di_pol_1": 82.98571854257696, "di_pol_2": 69.90377582418645, "di_pol_3": 56.01901388160081, "di_pol_4": -4.517681154118236, "di_pol_5": -0.577201791855931, "di_pol_6": -2.569795989211141, "homo_energy": -0.239, "iso_di_pol": 69.6361694161214, "lumo_energy": -0.005, "quad_moment_1": 3.8076, "quad_moment_2": -5.8483, "quad_moment_3": 2.0408, "quad_moment_4": 0.1489, "quad_moment_5": -1.5325, "quad_moment_6": 1.9692, "hash": "4404751906793830898773316971283634471844435878049378270378677206125967132410888417696297334583590584402614291522000210648248000046623803752525616384848607", "id": "MD_4404751906793830898773316"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000327514248890453902450
|
10003275142488904539024507308675199751676094197171696739392846228984167005440262300356961435067356170915863100595344340636405702493883250675609330511977810
| 2025-04-16T18:34:51
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,501.303625
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2702880227184748674004894
|
2702880227184748674004894452447521019685240509797724414175866341582133823089447273167849817587018499266975205737011135437793199513208452934403872215320613
|
7230104716467662475114543459264726804174814966629538595821854150590990770397675376460531387863651106992847880939858896538878685411062261086067067979555237
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8855007443,
-3.1965022032,
-0.723938478
],
[
0.1408417357,
-2.1424490432,
-0.305203058
],
[
-0.4786495943,
-0.7583837632,
-0.169499718
],
[
0.5393209657,
0.1681774168,
0.198745282
],
[
0.0531689857,
1.4813319468,
0.527650942
],
[
1.1820945757,
2.1839393068,
1.271146372
],
[
-0.3904970643,
2.2608934668,
-0.712801438
],
[
-0.4197481043,
-4.1874055032,
-0.815331238
],
[
-1.3387200743,
-2.9519801832,
-1.696896758
],
[
-1.7006030043,
-3.2796684932,
0.011292122
],
[
0.9562465757,
-2.0896485932,
-1.044050788
],
[
0.6038363457,
-2.4178539132,
0.655631912
],
[
-1.2761397743,
-0.7690711132,
0.603566282
],
[
-0.9554967143,
-0.4690622432,
-1.127523318
],
[
-0.8155200943,
1.3677530368,
1.210247602
],
[
2.0638850557,
2.2795377068,
0.620533912
],
[
1.4713958957,
1.6116623268,
2.162621642
],
[
0.8711592057,
3.1903776968,
1.584142932
],
[
0.4525005157,
2.3750433368,
-1.410578368
],
[
-0.7429789243,
3.2626754668,
-0.427035848
],
[
-1.2131319943,
1.7592428768,
-1.240710078
]
] |
[
false,
false,
false
] |
C6H14O
|
C6H14O
|
A14B6C
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.6666666666666666,
0.047619047619047616
] |
[
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3821/MD_1644913775479968107153821.json
| null |
{"aniso_di_pol": 23.43013646202812, "di_moment_1": -0.427, "di_moment_2": 0.1093, "di_moment_3": -0.012, "di_pol_1": 77.60131296950492, "di_pol_2": 96.65455901246611, "di_pol_3": 76.41174908221902, "di_pol_4": 4.403325765656056, "di_pol_5": 3.993170976857556, "di_pol_6": 4.315125237221005, "homo_energy": -0.275, "iso_di_pol": 83.55587368806334, "lumo_energy": 0.002, "quad_moment_1": -1.3624, "quad_moment_2": 1.5694, "quad_moment_3": -0.207, "quad_moment_4": 0.007, "quad_moment_5": -0.2518, "quad_moment_6": 0.542, "hash": "1644913775479968107153821277180438568933123619372584653302579917291484977643791321850459813497947802414472295973569572754626084756903162609637642935213969", "id": "MD_1644913775479968107153821"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000398509438684680352303
|
10003985094386846803523033300797827449284860666568391182892956842757568194858121975734740499507610953200968873051467238948952367060724282832243519727703357
| 2025-04-16T17:33:31
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,797.522105
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2951856013347093629713079
|
2951856013347093629713079722920802470574329743902334159701133091694732464379185327615029815196318794754405523683992539725447987236698169356496429872405577
|
9466502644734872510001799765383708519570336756087817784016053160380858292322872049083745065307237092678179337198249846658739685707905351471864357423074567
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.8824140102,
-0.306717386,
-0.0027465909
],
[
-1.6602226402,
-0.549871106,
0.4811404891
],
[
-0.5357750402,
0.433017384,
0.4308708891
],
[
0.5814962898,
-0.202285736,
-0.2373369509
],
[
1.7459292198,
0.545863784,
0.0099481091
],
[
2.7497064598,
0.067122424,
-0.6262259009
],
[
-3.6893305002,
-1.034270756,
0.0925278591
],
[
-3.1181703802,
0.635617074,
-0.5034608709
],
[
-1.4402213902,
-1.503812116,
0.9707332991
],
[
-0.2110456202,
0.716395994,
1.4462082891
],
[
-0.8257475302,
1.347504204,
-0.1133188209
],
[
3.6982972298,
0.584154364,
-0.4806905209
],
[
2.6849747198,
-0.809657256,
-1.2811737109
]
] |
[
false,
false,
false
] |
C4H7NO
|
C4H7NO
|
A7B4CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.5384615384615384,
0.07692307692307693,
0.07692307692307693
] |
[
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0127/MD_2884797107007973685060127.json
| null |
{"aniso_di_pol": 48.15743014178052, "di_moment_1": 0.0452, "di_moment_2": -0.0948, "di_moment_3": -0.0934, "di_pol_1": 100.9658992446839, "di_pol_2": 54.34588807693525, "di_pol_3": 52.42621532450479, "di_pol_4": 0.822041258813613, "di_pol_5": -3.886298858457512, "di_pol_6": 1.315942754705762, "homo_energy": -0.277, "iso_di_pol": 69.24600088204132, "lumo_energy": -0.015, "quad_moment_1": 4.0479, "quad_moment_2": -1.8044, "quad_moment_3": -2.2436, "quad_moment_4": -0.7889, "quad_moment_5": -1.6002, "quad_moment_6": -0.7132, "hash": "2884797107007973685060127179557429525101221906912090726235745827949939836851175936322674073829502128982255331880548519738539663795277426383883402623842659", "id": "MD_2884797107007973685060127"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000425425282753087113021
|
10004254252827530871130211671375670087347906100238117369098059758927597768609775453662223813034443010974989802321742431236944967252960445870455663549767203
| 2025-04-16T16:29:37
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,893.066352
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6366247779416961766553398
|
63662477794169617665533981881625684498616181469329789710590848614817257434856601755340104902278148159006135518638627964977775051282492616111102228875092
|
5742826764942927896738400225347699746465503945089052916264246099574358626247203833823490870256580103780043427074103851858538899448966754601654221655340776
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5403326927,
-0.9971265012,
0.3777686403
],
[
-1.0494865527,
-0.8462969812,
0.3953491503
],
[
-0.3273990327,
0.2748320588,
0.2126956303
],
[
-0.8851091927,
1.6461066988,
-0.0565352597
],
[
1.1684592973,
0.2339554988,
0.2981604503
],
[
1.9973674173,
-0.8528060512,
-0.2852637597
],
[
1.9125158373,
0.4583616588,
-0.9712470397
],
[
-2.8509354127,
-1.7236449612,
-0.3909304397
],
[
-3.0674574227,
-0.0550619412,
0.1820990103
],
[
-2.9036435027,
-1.3922861012,
1.3405608503
],
[
-0.4910970527,
-1.7700280012,
0.5854441703
],
[
-1.9772170527,
1.6581636588,
-0.1501601797
],
[
-0.4503610127,
2.0448625188,
-0.9861532797
],
[
-0.6071275327,
2.3455399688,
0.7500376403
],
[
1.5836213673,
0.7266995688,
1.1879463703
],
[
1.5079427373,
-1.6689821412,
-0.8210718497
],
[
2.9255608973,
-1.1243946912,
0.2244963703
],
[
2.7621076673,
0.9986121788,
-0.7765884997
]
] |
[
false,
false,
false
] |
C6H11N
|
C6H11N
|
A11B6C
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.6111111111111112,
0.05555555555555555
] |
[
6,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0604/MD_5340117419718817252140604.json
| null |
{"aniso_di_pol": 31.639855276667166, "di_moment_1": 0.1683, "di_moment_2": -0.0456, "di_moment_3": 0.5532, "di_pol_1": 96.42020197323403, "di_pol_2": 87.5838425316156, "di_pol_3": 66.29612409800382, "di_pol_4": 7.41951983612214, "di_pol_5": -5.217482355252794, "di_pol_6": -3.411359244686118, "homo_energy": -0.252, "iso_di_pol": 83.43338953428449, "lumo_energy": 0.0, "quad_moment_1": 3.2915, "quad_moment_2": 0.7738, "quad_moment_3": -4.0652, "quad_moment_4": 0.5762, "quad_moment_5": 1.7517, "quad_moment_6": 0.7277, "hash": "5340117419718817252140604007242603113880008091792864448772891836516966171755811433463510115890412615395586964688996007597409939387422825080713336247694101", "id": "MD_5340117419718817252140604"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000477348661427332397236
|
1000477348661427332397236408178497672408235653817155403965129174383698600049707100260847421027907504413426374988520865536923203497995469476091541782417826
| 2025-04-16T21:43:16
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,352.534003
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3654153597618036836093915
|
3654153597618036836093915118510228193474459039196131250380530344373124126797800162327968117719608145183060247641274541892749416381165556265599213239938891
|
9568933510098037367152939837047208075570008258479452270499325863164636809524170311968609970041625212284681003638779149764682558863058816573906420516444026
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.4519731642,
-0.3086760714,
0.1833856329
],
[
-1.9976834342,
-0.3238931414,
0.1868085429
],
[
-0.7812789142,
-0.3586584714,
0.2043273829
],
[
0.6759219558,
-0.3484158314,
0.1859204629
],
[
1.2233161058,
-0.9983681714,
-0.9911182671
],
[
1.2426526158,
1.0808294686,
0.2743810229
],
[
2.6608343958,
1.0619850886,
0.2134303329
],
[
-3.8413941342,
0.7199692786,
0.1812385129
],
[
-3.8534829342,
-0.8219633514,
1.0695574029
],
[
-3.8474711342,
-0.8200284114,
-0.7067073771
],
[
1.0752734758,
-0.9311433514,
1.0330375429
],
[
0.6251999258,
-0.7877983114,
-1.7317903571
],
[
0.9584947458,
1.5373857186,
1.2335985629
],
[
0.8036796958,
1.6884825986,
-0.5417728771
],
[
2.8806619958,
0.4590447786,
-0.5245962071
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8227/MD_1036702292655835300288227.json
| null |
{"aniso_di_pol": 43.479650296693336, "di_moment_1": -1.345, "di_moment_2": -0.01, "di_moment_3": -0.3215, "di_pol_1": 102.3346682835427, "di_pol_2": 59.68293902744615, "di_pol_3": 59.19658825108858, "di_pol_4": 2.890954383874456, "di_pol_5": -2.163354580457867, "di_pol_6": 1.933613353433628, "homo_energy": -0.28, "iso_di_pol": 73.73806518735914, "lumo_energy": -0.004, "quad_moment_1": 1.0857, "quad_moment_2": -2.9461, "quad_moment_3": 1.8603, "quad_moment_4": -1.2569, "quad_moment_5": -1.288, "quad_moment_6": -0.7339, "hash": "10367022926558353002882276588117464119308906391894532538836525143665742617681098718939177131650591489763421914542889244049654108421743558404575782181664042", "id": "MD_1036702292655835300288227"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000501447900672946317874
|
10005014479006729463178747774078701925528674127877984801878221907774934034488890971215173143190816214437431228541173378940172734143895891014011459386304060
| 2025-04-16T21:37:22
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,304.228497
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1307662620961935968878843
|
1307662620961935968878843330331099256522725515056882995366075959594116289984120496910103654633252368260728986765773852384517476838994752862068636364546290
|
6622862312343546317316630404891386463369770336868028807203039394334626521145117481978556504928710343460427379050675028065463628646023023565841981252233108
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5135923798,
-0.7969084874,
-0.0477539158
],
[
-1.1510875898,
-0.9128709174,
0.2850776142
],
[
-0.3259432798,
-1.8014462274,
-0.5930526658
],
[
-0.1110753098,
-0.2997127674,
-0.6261328158
],
[
1.0900806202,
0.2105720826,
-0.0287122858
],
[
1.0058505002,
1.4763470626,
0.4725012642
],
[
2.0886565602,
2.1599111226,
0.5985007042
],
[
-2.8048437198,
0.0918658026,
0.2256903942
],
[
-0.9136882798,
-0.9044097474,
1.3536987242
],
[
-0.8234193798,
-2.2407768874,
-1.4571754258
],
[
0.4370879602,
-2.4166565674,
-0.1163615258
],
[
-0.5058257698,
0.2254623626,
-1.5043801958
],
[
1.9534833502,
-0.0042304174,
-0.5460939958
],
[
2.0120877902,
3.1482135426,
1.0521812742
],
[
3.0790369602,
1.7920785326,
0.2815922042
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
8,
6,
6,
6,
7,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2754/MD_5852482096153221293532754.json
| null |
{"aniso_di_pol": 39.13995455383387, "di_moment_1": 0.7613, "di_moment_2": 0.1783, "di_moment_3": -0.2232, "di_pol_1": 81.4301497512922, "di_pol_2": 83.34765903232167, "di_pol_3": 58.84716239820689, "di_pol_4": 15.36847039375537, "di_pol_5": 2.662603343404549, "di_pol_6": 9.03929898787676, "homo_energy": -0.245, "iso_di_pol": 74.54165706060692, "lumo_energy": -0.009, "quad_moment_1": 1.2542, "quad_moment_2": -0.5568, "quad_moment_3": -0.6974, "quad_moment_4": -1.9271, "quad_moment_5": -1.5397, "quad_moment_6": 0.4933, "hash": "5852482096153221293532754440271440038471654614316360100492837129926936241995569978211885936742744590307782732587081196882818491919424829596050078821983534", "id": "MD_5852482096153221293532754"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000653074719910096369835
|
10006530747199100963698355718395656675369164808307266801197471461212385419223987433521642971444808073776280258038355542940439147918612204348548683109332337
| 2025-04-17T18:48:22
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,363.173981
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1276754686836026469262463
|
12767546868360264692624637421252076229478146660960366213876702055566179476698251978155918457590697125482303093420096895135108559051040930302557518676911596
|
12759230868667453926951889286214718198225347067713300354843379895033385662844416000599978116357131341079813238657287981863065628198896062524404021209248454
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2682835285,
-2.0793522125,
-1.1985208956
],
[
-1.0207460385,
-1.8517386725,
-0.4802613056
],
[
-0.5325085085,
-0.5767950025,
-0.6078540156
],
[
0.2036725015,
-0.0992471925,
0.3326958344
],
[
0.8586194815,
1.2487147975,
0.2114239444
],
[
0.4016721315,
2.1831306775,
1.3446303244
],
[
2.3912549015,
1.1077903975,
0.1967367944
],
[
-2.5081423385,
-3.1501340925,
-1.1523746256
],
[
-2.1221222385,
-1.7984767025,
-2.2493298256
],
[
-3.1228686185,
-1.5024117825,
-0.7988139056
],
[
-1.0420127485,
-2.1958003325,
0.4893595844
],
[
0.3990463215,
-0.6770586525,
1.2597711144
],
[
0.5319988915,
1.6695568575,
-0.7532730256
],
[
0.6757544715,
1.7723667275,
2.3297912744
],
[
-0.6881674685,
2.3250583775,
1.3277980344
],
[
0.8785515915,
3.1703150875,
1.2521907244
],
[
2.7542207515,
0.6500530175,
1.1309464444
],
[
2.8725524515,
2.0924912675,
0.0992808944
],
[
2.7223578415,
0.4775571475,
-0.6403354556
]
] |
[
false,
false,
false
] |
C5H12N2
|
C5H12N2
|
A12B5C2
|
[
"C",
"H",
"N"
] |
[
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] |
[
6,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8788/MD_7503389896759766249468788.json
| null |
{"aniso_di_pol": 45.34692921512638, "di_moment_1": -0.158, "di_moment_2": -0.1237, "di_moment_3": 0.5866, "di_pol_1": 91.45924547394266, "di_pol_2": 94.47446530199706, "di_pol_3": 78.73483848679439, "di_pol_4": 19.51184555789209, "di_pol_5": 10.62278338047416, "di_pol_6": 11.05000889497658, "homo_energy": -0.231, "iso_di_pol": 88.2228497542447, "lumo_energy": 0.002, "quad_moment_1": 0.4492, "quad_moment_2": 0.7597, "quad_moment_3": -1.2089, "quad_moment_4": 2.8994, "quad_moment_5": 0.3562, "quad_moment_6": -1.1589, "hash": "7503389896759766249468788442774742895581012908435270093692754940938499105356968842324871698950086868825626573489881214550750633744339439668626349944612773", "id": "MD_7503389896759766249468788"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000842437043410041903653
|
10008424370434100419036536998112866098292385187475489941790074273575001010574068083650812981445493168953486803990193943627746381856645451249719896053052320
| 2025-04-16T18:11:19
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,781.889575
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8148741330426714065875577
|
8148741330426714065875577986254943658397896465908084937783050937318951931816177356486964993733184993228627227604166806581241899817620850515112659909030634
|
6690682799878755702207236855998120367726129171685449315604004252545135999779884033037721650733193504420410644657830064525970906528394341218031663437481086
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.5659453657,
0.526711648,
1.4592078948
],
[
-0.6796748657,
0.121454608,
0.7410134848
],
[
-0.5873988057,
-1.281047662,
0.1182071148
],
[
0.7447258943,
-1.325241242,
-0.6440856052
],
[
1.2522921343,
0.115918288,
-0.6042918752
],
[
0.3951245243,
1.205232678,
-1.1249364552
],
[
0.4525002743,
0.929847028,
0.3470927748
],
[
-1.4723322857,
-1.417721052,
-0.5202998352
],
[
-0.6630838857,
-2.033823722,
0.9141662148
],
[
1.4682935043,
-1.972638582,
-0.1297272652
],
[
0.6452593943,
-1.700052072,
-1.6728051952
],
[
2.3299229543,
0.282993518,
-0.5467112152
],
[
0.8271163643,
2.165385868,
-1.4121583852
],
[
-0.5255283257,
0.935333638,
-1.6512168852
]
] |
[
false,
false,
false
] |
C5H7NO
|
C5H7NO
|
A7B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.5,
0.07142857142857142,
0.07142857142857142
] |
[
8,
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8418/MD_5309862198561897319578418.json
| null |
{"aniso_di_pol": 17.15415477336414, "di_moment_1": 0.8065, "di_moment_2": -0.8915, "di_moment_3": -1.3534, "di_pol_1": 65.49204484561967, "di_pol_2": 67.36130318878934, "di_pol_3": 62.20119984215749, "di_pol_4": -0.235338828767073, "di_pol_5": -9.532755543615012, "di_pol_6": -0.578319710732716, "homo_energy": -0.279, "iso_di_pol": 65.01818262552217, "lumo_energy": -0.013, "quad_moment_1": -0.5883, "quad_moment_2": 1.6186, "quad_moment_3": -1.0303, "quad_moment_4": 1.0899, "quad_moment_5": 2.5946, "quad_moment_6": -3.3233, "hash": "5309862198561897319578418577968735031329237472135940838935167366028872274888222673101629782555897839501385283073435404457505346519954091555183556228928704", "id": "MD_5309862198561897319578418"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000852387525888051189694
|
10008523875258880511896947427017288416830756959931267767627522895763243166620441797965554335403576995949281381110170947894666681782815245022636426574778099
| 2025-04-16T21:43:16
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,845.930238
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8363882130907070210498780
|
8363882130907070210498780136694408885001691940610909852963057616527317719730297500430731795515595222363873592157387889381069593606665780150429442048894327
|
701995719525944936025656095038647217340713943580983430728145867768887295631719723445263193769227243534807941571032831038318202468694301004830695845423788
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.2591667055,
-1.1383688348,
-0.5748833735
],
[
-1.7683212955,
-1.3060936248,
-0.3065407535
],
[
-1.0934249955,
-0.0064348848,
-0.2455046635
],
[
0.3226817145,
-0.1168676048,
0.1064893165
],
[
0.9703043345,
1.2611084152,
0.1513659365
],
[
2.4572727745,
1.2621957552,
0.3876361665
],
[
3.1497692845,
0.2685353952,
0.5154449165
],
[
-3.7517445755,
-2.1164785448,
-0.6639170435
],
[
-3.4258847455,
-0.5760743048,
-1.5043108035
],
[
-3.7514797655,
-0.5934627348,
0.2460673765
],
[
-1.3039933855,
-1.8818668848,
-1.1253607035
],
[
-1.6187926555,
-1.9048591148,
0.6193310065
],
[
-1.5678985655,
0.5726094252,
0.4553026065
],
[
0.8231017145,
-0.7242668548,
-0.6647631335
],
[
0.4985230445,
-0.6420744748,
1.0691589265
],
[
0.5184581645,
1.8993512952,
0.9351189165
],
[
0.7824751745,
1.8071847152,
-0.7918963035
],
[
2.9164313545,
2.2848538752,
0.4358387165
]
] |
[
false,
false,
false
] |
C5H11NO
|
C5H11NO
|
A11B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4417/MD_2086889759648144971914417.json
| null |
{"aniso_di_pol": 27.961956909094475, "di_moment_1": -0.8797, "di_moment_2": 0.5696, "di_moment_3": 0.1851, "di_pol_1": 90.78492464617645, "di_pol_2": 78.2592622474672, "di_pol_3": 62.79597267645378, "di_pol_4": 6.189624427977136, "di_pol_5": 5.069067353681111, "di_pol_6": 0.228665239967867, "homo_energy": -0.253, "iso_di_pol": 77.28005319003248, "lumo_energy": -0.024, "quad_moment_1": -5.4845, "quad_moment_2": 4.3342, "quad_moment_3": 1.1503, "quad_moment_4": 3.7134, "quad_moment_5": -2.4722, "quad_moment_6": 1.541, "hash": "2086889759648144971914417891690981838522811986185356633559422336546244412205187675420920262950855765600300430458884573097032509239329416974617625950102232", "id": "MD_2086889759648144971914417"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4901334382634462843008359
|
4901334382634462843008359700090654260158208452442435950439184419402731080442660530782461873328109124966606706526269190097995820352846382646475253536501393
| 2025-04-16T21:51:00
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,811.856804
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7343889260921070003079799
|
7343889260921070003079799002051523959906317152883797203455987537902147493661950879003998763882980075512916707673978638780761963110862939123286830814896970
|
5596940139004187394784057155253562220763281142165073942573127793356524977869477129409624492947536084294843429698737882868795646098701686516973706442465184
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.601727335,
0.0849689988,
1.9334493768
],
[
-1.811020865,
0.1551655288,
0.8569122068
],
[
-0.752347545,
1.1997186788,
0.6414545768
],
[
0.648743965,
0.6279464688,
0.4424713168
],
[
0.647916435,
-0.1005836312,
-0.8047572632
],
[
1.905678505,
-0.6959380312,
-0.9877331632
],
[
1.958594405,
-1.3454875912,
-2.0912692332
],
[
-3.355875105,
-0.6962999912,
2.0382254068
],
[
-2.523301195,
0.8106731888,
2.7478097868
],
[
-1.918056505,
-0.5896851112,
0.0617004968
],
[
-0.719213335,
1.8852206188,
1.5028305568
],
[
-1.000755055,
1.8081283988,
-0.2458148532
],
[
0.922351195,
-0.0563627712,
1.2611668168
],
[
1.396421765,
1.4359122788,
0.3876275568
],
[
2.904971825,
-1.8403949112,
-2.3091358032
],
[
1.116919645,
-1.4148289412,
-2.7903291832
]
] |
[
false,
false,
false
] |
C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5625,
0.0625,
0.0625
] |
[
6,
6,
6,
6,
8,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5205/MD_1182901240012186836115205.json
| null |
{"aniso_di_pol": 45.48371029870187, "di_moment_1": -0.007, "di_moment_2": 0.0165, "di_moment_3": -0.2008, "di_pol_1": 85.31316802047294, "di_pol_2": 70.79803823448948, "di_pol_3": 87.47433838467194, "di_pol_4": -5.327577955284601, "di_pol_5": -20.606055717266, "di_pol_6": 12.42391144641543, "homo_energy": -0.277, "iso_di_pol": 81.19518154654479, "lumo_energy": -0.015, "quad_moment_1": -2.5254, "quad_moment_2": 0.4426, "quad_moment_3": 2.0829, "quad_moment_4": -0.3524, "quad_moment_5": -2.0207, "quad_moment_6": 3.3643, "hash": "11829012400121868361152059376448342494749827085759485308361409329463491387064236952001080144483465894197834131518041504500180218701714470906445638785820356", "id": "MD_1182901240012186836115205"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4910544280838720105982033
|
4910544280838720105982033299284196144241035385375854312882052397875490548679308230836444823451629966074394957175083881308467739907620678289800676359910729
| 2025-04-16T18:07:46
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,323.18216
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1240432630494815645871221
|
1240432630494815645871221168997857017796211096576775404661370991726115562115755012527551019330376227236274698046904332206987661225153485037585438743546974
|
2357392746372279285416959733250817495502473562957972421748419673846570018385737289426114683256974500085085661924642781058821173798816452289747148605740787
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9667731029,
-1.8475793279,
-1.2282818308
],
[
-1.5043622229,
-1.6047295379,
-1.0129894708
],
[
-1.0134643729,
-0.5412263979,
-0.3512038608
],
[
0.3330725371,
-0.2780791879,
-0.1228815408
],
[
0.8219607771,
0.8308391521,
0.5309503892
],
[
2.0757479971,
1.0252079921,
0.6955456692
],
[
2.4701308071,
2.2292573521,
1.3987737692
],
[
-3.2154424429,
-1.9110531279,
-2.3004030808
],
[
-3.5758819129,
-1.0430692379,
-0.7916202108
],
[
-3.2930301729,
-2.7977457979,
-0.7740035608
],
[
-0.8077373929,
-2.3447032079,
-1.4218689908
],
[
-1.6845371229,
0.2150588021,
0.0662565892
],
[
1.0352899971,
-0.9308490079,
-0.4692116308
],
[
0.0310129071,
1.5179110621,
0.8889005792
],
[
3.0661096071,
1.9654644621,
2.2871152592
],
[
1.6175520671,
2.8567934521,
1.7282531992
],
[
3.1199694171,
2.8429235321,
0.7544389692
]
] |
[
false,
false,
false
] |
C5H10N2
|
C5H10N2
|
A10B5C2
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
6,
6,
6,
7,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3041/MD_1238050345333962738723041.json
| null |
{"aniso_di_pol": 86.80256867925398, "di_moment_1": -0.645, "di_moment_2": 0.0629, "di_moment_3": 0.0024, "di_pol_1": 113.025182699091, "di_pol_2": 95.88456390978097, "di_pol_3": 72.70773332026265, "di_pol_4": 32.70333583129091, "di_pol_5": 21.68350130754514, "di_pol_6": 23.71643039776466, "homo_energy": -0.217, "iso_di_pol": 93.87249330971154, "lumo_energy": 0.002, "quad_moment_1": -1.9311, "quad_moment_2": 2.4719, "quad_moment_3": -0.5408, "quad_moment_4": -0.3067, "quad_moment_5": -0.1934, "quad_moment_6": 2.6165, "hash": "12380503453339627387230419184724592391456955843025326072307241584971592018628694766623940401280720068790200743372265731047648617640552062369062715418559011", "id": "MD_1238050345333962738723041"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902389363573304220205651
|
4902389363573304220205651707824172080967388873173654518812717021052741720278401716114647590443436347689121909516024985634264203289649210752745042587970998
| 2025-04-16T18:12:42
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,241.379097
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2867061550850174828853372
|
2867061550850174828853372876195871246117661928896573096260991474479793303889221857786999109365671821163877874078762702733462889459137013801818501440006557
|
13072994979746635880149497340021269120505320280784377904494061248314569527439216964636660197765622867820290326088544022365549369303053431294993811394473427
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.732389812,
-2.4760678534,
0.1028231602
],
[
-1.165225692,
-1.3359363634,
0.0132382102
],
[
-0.297631532,
-0.1428247034,
-0.0082459198
],
[
-0.818245082,
1.0495454466,
-0.1052754298
],
[
0.240923158,
2.0149929166,
-0.1028161598
],
[
1.366466818,
1.3729283166,
-0.0043405698
],
[
1.192092298,
-0.1037357334,
0.0710126902
],
[
-2.253518212,
-1.1078695334,
-0.0594480398
],
[
2.313141988,
1.9150346766,
0.0163432502
],
[
1.681381428,
-0.6470326234,
-0.7540230598
],
[
1.585155408,
-0.5459473334,
1.0011972302
]
] |
[
false,
false,
false
] |
C4H4N2O
|
C4H4N2O
|
A4B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.36363636363636365,
0.36363636363636365,
0.18181818181818182,
0.09090909090909091
] |
[
8,
6,
6,
7,
7,
6,
6,
1,
1,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0466/MD_3874450392872190912710466.json
| null |
{"aniso_di_pol": 39.96313388393907, "di_moment_1": 1.1557, "di_moment_2": -0.1041, "di_moment_3": 0.0692, "di_pol_1": 69.050281756872, "di_pol_2": 83.14404054890664, "di_pol_3": 40.5002735994636, "di_pol_4": 7.397900278723005, "di_pol_5": 1.151176884657481, "di_pol_6": -2.063631782987204, "homo_energy": -0.305, "iso_di_pol": 64.23153196841407, "lumo_energy": -0.105, "quad_moment_1": 6.4486, "quad_moment_2": -8.9944, "quad_moment_3": 2.5459, "quad_moment_4": 2.2245, "quad_moment_5": 0.0834, "quad_moment_6": 0.7897, "hash": "3874450392872190912710466125788679712318733957577204503592296587945175423867533778291588317762151098619646682124055063099038238431359940756555802367896852", "id": "MD_3874450392872190912710466"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902304335747936307400503
|
4902304335747936307400503862995694868988681250906577761183576262402713310684870109139399101531506261157524030191228624988850858290478469445438229123705038
| 2025-04-16T21:29:37
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -3,175.688988
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5254257215708764064444994
|
5254257215708764064444994167671569893816759745750130958107192766336715749805153432320410947788613871190043326650938159439782116298543627105371923126879417
|
7536160619188829540413653714096073838896962540375046520849287645041399686043147057518354109603123986429051768959660382749758790706896216896472134545726466
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2404520927,
0.0016676437,
0.0089809455
],
[
0.2139654573,
-0.0005864863,
-0.0035782545
],
[
1.4276490873,
-0.0017970763,
-0.0093954845
],
[
-1.6332668427,
1.0289594037,
0.0236617055
],
[
-1.6278710727,
-0.5208505863,
0.8959258855
],
[
-1.6442072327,
-0.5011457363,
-0.8821458745
],
[
2.4983704373,
-0.0026675663,
-0.0134849545
]
] |
[
false,
false,
false
] |
C3H4
|
C3H4
|
A4B3
|
[
"C",
"H"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
6,
6,
6,
1,
1,
1,
1
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2472/MD_8889669151364409591412472.json
| null |
{"aniso_di_pol": 22.48442697148491, "di_moment_1": -0.3421, "di_moment_2": 0.0009, "di_moment_3": 0.0049, "di_pol_1": 52.03801943231623, "di_pol_2": 29.5585872372563, "di_pol_3": 29.55129722788529, "di_pol_4": -0.031751894993237, "di_pol_5": -0.138601651422927, "di_pol_6": 0.000262239697438, "homo_energy": -0.288, "iso_di_pol": 37.04930129915261, "lumo_energy": 0.003, "quad_moment_1": 2.9723, "quad_moment_2": -1.4864, "quad_moment_3": -1.4858, "quad_moment_4": -0.0041, "quad_moment_5": -0.0207, "quad_moment_6": -0.0005, "hash": "8889669151364409591412472557749389683445235620744950531496972283326819858364635176689322113341358018081746748905320538123002491000355829843398667488347131", "id": "MD_8889669151364409591412472"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4904069119026460841441452
|
4904069119026460841441452528197230300122164479305732987905914413103991911411820281300901790681470709259758380076779879095878465935536755583669242019971947
| 2025-04-16T21:43:25
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,458.514893
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2870218447968852786796059
|
2870218447968852786796059791687153784305712829827004573925278385840038146100129630565411890041229519698183486341864665627342555169075687115720767574823493
|
471296075089495337355294064988740364589342826183323587445135660722584480022245023052776828371421099933873580159743657733894828148833776880693085765465933
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6313008131,
0.3376595692,
0.0007330851
],
[
0.6313276169,
-0.3379670408,
0.0006586651
],
[
-1.8409503431,
-0.2879958308,
0.0011045651
],
[
1.8409097469,
0.2878269392,
0.0008341351
],
[
-3.1075465831,
0.3962137692,
-0.0001203049
],
[
3.1076265169,
-0.3961545608,
-0.0002601549
],
[
-4.3083482031,
-0.2176032808,
-0.0011750449
],
[
4.3082902069,
0.2179366392,
-0.0011047749
],
[
-0.6101749531,
1.4329394092,
0.0002448751
],
[
0.6102660469,
-1.4332466608,
0.0002592951
],
[
-1.8670940731,
-1.3829416108,
0.0016695051
],
[
1.8668863469,
1.3827763492,
0.0013218151
],
[
-3.0711735431,
1.4904267792,
-0.0005331649
],
[
3.0714878969,
-1.4903746608,
-0.0006910349
],
[
-5.2389703231,
0.3474692592,
-0.0024225749
],
[
-4.3880889831,
-1.3060053608,
-0.0009143949
],
[
5.2390543569,
-0.3469007708,
-0.0021687249
],
[
4.3877583569,
1.3063600492,
-0.0007866249
]
] |
[
false,
false,
false
] |
C8H10
|
C4H5
|
A5B4
|
[
"C",
"H"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5757/MD_6652707295348038003125757.json
| null |
{"aniso_di_pol": 231.0582437493335, "di_moment_1": 0.0003, "di_moment_2": -0.0, "di_moment_3": -0.0015, "di_pol_1": 303.5115524116619, "di_pol_2": 87.54833521897874, "di_pol_3": 65.26893020865349, "di_pol_4": 21.90811834028578, "di_pol_5": -0.001367611720715, "di_pol_6": -0.000306949873631, "homo_energy": -0.218, "iso_di_pol": 152.10960594643137, "lumo_energy": -0.067, "quad_moment_1": 2.2597, "quad_moment_2": 3.3321, "quad_moment_3": -5.5917, "quad_moment_4": 0.0873, "quad_moment_5": 0.0007, "quad_moment_6": -0.0001, "hash": "6652707295348038003125757656857475995289691420213276400356369960384639461221547253248291837572711922095404080509020293786846102054592409972594098905353843", "id": "MD_6652707295348038003125757"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4904415438180028911224431
|
4904415438180028911224431846663470768574387011430130183120208382281799456855141270550558774786215765594018390422097688386121215498632367894831452312488098
| 2025-04-17T18:37:27
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,827.453265
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1041442542797328427959046
|
10414425427973284279590465840294699871984441026771528229740949132450711299938980820620614113297321519140105621302772241943675437586467277803552413685429041
|
275279385247792011981392852808245656050292466423915940843178404751816522548014819770474792372071727211896543573747689617843673126512971812682950537916884
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9259008985,
-0.2772828397,
0.0561976262
],
[
-0.4170289585,
-0.2554949497,
0.1647455562
],
[
0.1733833715,
-0.2858630297,
1.4957601262
],
[
0.4162311215,
-0.9359781797,
-0.9102984438
],
[
0.4126306715,
0.5769133203,
-0.7995761838
],
[
1.5380853415,
1.2392548103,
-0.2950725838
],
[
-2.2508412285,
-0.1623491497,
-0.9884894438
],
[
-2.3747784985,
0.5468577503,
0.6346282462
],
[
-2.3402008585,
-1.2264481097,
0.4344140162
],
[
0.1680531315,
-1.2334761697,
1.8810452462
],
[
-0.3650808185,
0.3050894803,
2.1352392262
],
[
-0.1149163685,
-1.4103037297,
-1.7371141238
],
[
1.3340832015,
-1.4342961697,
-0.5940989238
],
[
-0.1010360685,
1.1577924603,
-1.5693367338
],
[
1.6107595615,
0.8951922603,
0.6275609462
]
] |
[
false,
false,
false
] |
C4H9NO
|
C4H9NO
|
A9B4CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.6,
0.06666666666666667,
0.06666666666666667
] |
[
6,
6,
7,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1487/MD_2547384539802861309291487.json
| null |
{"aniso_di_pol": 7.428131645636969, "di_moment_1": -0.941, "di_moment_2": -0.6769, "di_moment_3": 0.5165, "di_pol_1": 65.42105194605337, "di_pol_2": 60.05563362019478, "di_pol_3": 63.23282465709156, "di_pol_4": 2.89493359029752, "di_pol_5": -1.653251842148286, "di_pol_6": 0.008075172606625, "homo_energy": -0.252, "iso_di_pol": 62.90317007444657, "lumo_energy": -0.003, "quad_moment_1": -2.0493, "quad_moment_2": -0.9032, "quad_moment_3": 2.9525, "quad_moment_4": -2.4953, "quad_moment_5": 0.9611, "quad_moment_6": 0.2135, "hash": "2547384539802861309291487813678445911362855322312039902176903323912680366254095224454982921139141406746807305531011225423489241320236023189518826063124129", "id": "MD_2547384539802861309291487"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4906100142458998016486144
|
4906100142458998016486144744342445135061517034769855585720634094043652156197146007117038202669704827778575137013789281488383478405374452225587835066354714
| 2025-04-16T16:47:36
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,217.341649
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1397817277041860806654555
|
1397817277041860806654555554481903723539660838185169302738371747420682033809210103893778959307547003027002189608911178689765099663413966972844174674251577
|
12951296330300250654510752067340002253610290379714724091745574801008455572500622635247831085208576473892661484453803147275354999615335841303718514284037417
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3639212355,
-0.1978251798,
0.0454870858
],
[
-0.9748840855,
-0.1667101298,
-0.4091786642
],
[
-0.1886246655,
0.8889141402,
0.1007438958
],
[
1.1750944345,
0.4591158602,
0.1982944058
],
[
2.1150029345,
1.2233670402,
0.3997988958
],
[
1.1058204445,
-0.9836758398,
-0.0103460642
],
[
-0.1794856955,
-1.2935356398,
-0.3380109142
],
[
-2.8857210255,
0.7010377802,
-0.3069772642
],
[
-2.4341408155,
-0.2525034198,
1.1438215358
],
[
-2.8481273555,
-1.0743215898,
-0.4027402042
],
[
-0.3529378155,
1.7924202902,
-0.3454188042
],
[
1.9580971245,
-1.6522142398,
0.0310296658
],
[
-0.6376800155,
-2.2612584198,
-0.5316097942
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
6,
7,
7,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9329/MD_5821228340928031780059329.json
| null |
{"aniso_di_pol": 39.57459703469702, "di_moment_1": -2.0274, "di_moment_2": -0.9644, "di_moment_3": -0.4821, "di_pol_1": 90.58288306757304, "di_pol_2": 68.8684617262708, "di_pol_3": 47.80024764848159, "di_pol_4": 5.517846829411457, "di_pol_5": 4.559329909175632, "di_pol_6": 3.632104343626595, "homo_energy": -0.241, "iso_di_pol": 69.0838641474418, "lumo_energy": -0.026, "quad_moment_1": -1.4271, "quad_moment_2": 2.7942, "quad_moment_3": -1.3671, "quad_moment_4": -4.1853, "quad_moment_5": -0.9878, "quad_moment_6": -1.2496, "hash": "5821228340928031780059329042971844519240826694252478143109734803190219073731421333240491590704027716323870868053237610466670942768998491291572916767311468", "id": "MD_5821228340928031780059329"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4906032387370435046112123
|
4906032387370435046112123396243842032244309775928173043804343949645894127778216337039749545061851775239224780830268914095635378631765754216422582861192521
| 2025-04-16T18:36:02
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,434.327021
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1717966619676983187053476
|
1717966619676983187053476259179868779185176725924156345221357871145114990528021348139728101856603856000491220768358783374196187494175617802361744304305942
|
10022032055652786136862911141145290845536680972416808950109448646992242558336267146115395541062186534530269583530595452316746771311719992183645881057827914
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2094998998,
-0.0011891273,
0.9718406265
],
[
-0.6887092698,
-1.0144769273,
-0.0631559735
],
[
0.8042255102,
-1.2938510773,
0.1424140765
],
[
1.6100062902,
-0.0002406673,
-0.1356987035
],
[
0.8049657702,
1.2929274727,
0.1465187865
],
[
-0.6881146698,
1.0150577627,
-0.0599709735
],
[
-0.8505171498,
0.0020253127,
-1.1236887735
],
[
-0.7577053498,
-0.0029063273,
1.9742164165
],
[
-2.3045702398,
-0.0009624873,
1.0385271365
],
[
-1.2842015098,
-1.9154658573,
-0.2717794835
],
[
0.9575192402,
-1.6616758473,
1.1708388765
],
[
1.1442410702,
-2.0914136473,
-0.5353488535
],
[
1.8730215102,
0.0013717127,
-1.2019097335
],
[
2.5577761802,
-0.0013953373,
0.4215246065
],
[
1.1454827902,
2.0924772627,
-0.5286502635
],
[
0.9584268102,
1.6573594627,
1.1761277365
],
[
-1.2830956898,
1.9170439427,
-0.2657232835
]
] |
[
false,
false,
false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
"C",
"H",
"O"
] |
[
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] |
[
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0149/MD_4568891252809134864520149.json
| null |
{"aniso_di_pol": 9.67064111446908, "di_moment_1": 0.2218, "di_moment_2": -0.0012, "di_moment_3": 0.7254, "di_pol_1": 73.05908019143301, "di_pol_2": 74.36144988579036, "di_pol_3": 64.56040968139212, "di_pol_4": 0.003638221499307, "di_pol_5": -1.686070479379892, "di_pol_6": 0.016131717811986, "homo_energy": -0.265, "iso_di_pol": 70.66031325287183, "lumo_energy": 0.002, "quad_moment_1": 0.1109, "quad_moment_2": 1.8854, "quad_moment_3": -1.9963, "quad_moment_4": 0.0028, "quad_moment_5": -1.4577, "quad_moment_6": 0.0066, "hash": "4568891252809134864520149028303068750586433063167336159689155464406357590662222108275909944793517839099157044832466169556956852071084546562497188126902093", "id": "MD_4568891252809134864520149"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4908408476941712502467784
|
490840847694171250246778483115134768818953275367458648997305614934854989886781345894076728353662274487317281952056768993499622941061477503467834015277863
| 2025-04-17T17:35:57
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -5,348.291179
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5984306809356213807189049
|
5984306809356213807189049770592643327422656287460463153303612711623012244421930308859385119807478432712623569465620055055223723292947284461583062247216629
|
12960086266220960847976674222003093375334586421327001886703142922375769005539448613158202980079023632836744950583147442714046717303305479933099056089310992
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1558341415,
-2.1083321862,
-0.217257185
],
[
-0.5687323085,
-0.8858006962,
0.355103665
],
[
0.3036849515,
0.3527903138,
0.394395275
],
[
0.4416582015,
1.2235067338,
-0.833746445
],
[
-0.3117365685,
1.7310233938,
0.377385675
],
[
-0.4947122885,
-2.9948147662,
-0.227422225
],
[
1.0466900315,
-2.3551617862,
0.380633505
],
[
0.4910369315,
-1.9213135362,
-1.248476385
],
[
-0.9303321885,
-1.1111939062,
1.373545185
],
[
-1.4684942385,
-0.6697311762,
-0.247174015
],
[
1.2098298215,
0.2484015638,
1.000010625
],
[
-0.1432789785,
0.9488869138,
-1.713986165
],
[
1.4143410015,
1.6630410338,
-1.057428895
],
[
0.1496700715,
2.5147172138,
0.979367955
],
[
-1.3990006685,
1.7980430938,
0.305644505
]
] |
[
false,
false,
false
] |
C5H10
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4991/MD_6125448373764515877544991.json
| null |
{"aniso_di_pol": 13.59757144899032, "di_moment_1": 0.0043, "di_moment_2": -0.0338, "di_moment_3": 0.0324, "di_pol_1": 56.71641769457022, "di_pol_2": 70.19561502942649, "di_pol_3": 57.88864386022871, "di_pol_4": -0.607041614271932, "di_pol_5": -2.345699583071429, "di_pol_6": -0.080257868774243, "homo_energy": -0.294, "iso_di_pol": 61.60022552807514, "lumo_energy": 0.004, "quad_moment_1": 0.6205, "quad_moment_2": -0.5482, "quad_moment_3": -0.0723, "quad_moment_4": 0.5807, "quad_moment_5": 0.5448, "quad_moment_6": 0.1447, "hash": "6125448373764515877544991205924907327392280315199260237362349820672943420317539695638693167605656276903425446415053494506392870339857107726326343994977071", "id": "MD_6125448373764515877544991"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4908281868843147276629356
|
4908281868843147276629356384910847580864217171808929365232993808798898718645217529847603669982295230737477098530765561230524041421504168394052210136715119
| 2025-04-16T18:30:32
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,248.979979
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1302432356538348051847654
|
13024323565383480518476543592151491607911948304860472770631975637252356415007574935901338450025310643681030903092223485521872109167007615569781422663113385
|
6560322596100796328447793807659328101000971269510051078349687917138477112021977583493142447704720684606337071064037874944121367407999726020939527334807423
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2443958001,
-1.7687388535,
-1.6489446062
],
[
-0.1524893201,
-1.2747981735,
-0.8233556662
],
[
-0.3220782701,
0.1493116565,
-0.2753551262
],
[
-1.3685892001,
0.7789199865,
-0.3646299762
],
[
0.8460316199,
0.7005282165,
0.2648258738
],
[
0.8437122599,
1.5395779565,
1.4480093638
],
[
1.5279956099,
0.1999527065,
1.4569523038
],
[
-1.2947350701,
-1.2052986135,
-2.5024553062
],
[
-2.1286277701,
-1.5813618135,
-1.1660799062
],
[
0.7935621499,
-1.3235710535,
-1.3846221962
],
[
-0.0178507801,
-1.9491006835,
0.0417889438
],
[
-0.1056989801,
1.6358946465,
1.9803449638
],
[
1.4462709199,
2.4478863765,
1.3836787738
],
[
2.6173715699,
0.1409392365,
1.3962928338
],
[
1.0441291499,
-0.6035384035,
2.0194175838
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
7,
6,
6,
8,
7,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5505/MD_1053365387754154026015505.json
| null |
{"aniso_di_pol": 26.51765269518885, "di_moment_1": 0.9232, "di_moment_2": -0.0957, "di_moment_3": 0.7865, "di_pol_1": 71.25062204671345, "di_pol_2": 68.97993247152391, "di_pol_3": 65.83770556501595, "di_pol_4": 1.381726974981652, "di_pol_5": 11.97632583624975, "di_pol_6": 9.03689864935359, "homo_energy": -0.27, "iso_di_pol": 68.6894200277511, "lumo_energy": -0.006, "quad_moment_1": 0.1898, "quad_moment_2": -3.0232, "quad_moment_3": 2.8334, "quad_moment_4": 1.1395, "quad_moment_5": 0.6889, "quad_moment_6": -0.744, "hash": "10533653877541540260155050477534278879835597154351519207527966773623015549974196446062558803247903851616056905559647824429053569177481093824033121710726414", "id": "MD_1053365387754154026015505"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4909973910125695207573507
|
4909973910125695207573507310993544533246555401430949529089458827900967656798445189221837908964724829744193729052858240175874986842328415391341917841606582
| 2025-04-16T15:44:29
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,765.744804
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9712834754947451212960797
|
9712834754947451212960797901402212346923859748760339560567432048695814517936517491905049198494435491386953954347200301162140389395915067606634623466955949
|
10971621370448385017977177095562246159194552545666569536897338835319619016627673176136057241366314464176689763964209168070600193551050768399419225378205100
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6779389045,
-1.6665183418,
-1.67638103
],
[
-1.2885971045,
-1.0619879218,
-0.64855851
],
[
-0.7729318345,
-0.1327787818,
0.21651413
],
[
0.5895515655,
0.2217176682,
-0.02555752
],
[
1.0050522855,
1.2102264982,
0.96744867
],
[
1.3828694755,
1.9985520482,
1.73731315
],
[
-1.2447675445,
-2.3860170118,
-2.26312815
],
[
0.3550303955,
-1.4866033418,
-1.96816226
],
[
-2.3266722545,
-1.2621303718,
-0.37873588
],
[
0.7077252955,
0.6519667582,
-1.03640399
],
[
1.2436454055,
-0.6654775318,
0.05141553
]
] |
[
false,
false,
false
] |
C4H5NO
|
C4H5NO
|
A5B4CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.36363636363636365,
0.45454545454545453,
0.09090909090909091,
0.09090909090909091
] |
[
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6624/MD_5154146882167525966866624.json
| null |
{"aniso_di_pol": 35.956121536383435, "di_moment_1": -0.2016, "di_moment_2": -1.0631, "di_moment_3": -1.1879, "di_pol_1": 54.6828334665813, "di_pol_2": 61.35392380408344, "di_pol_3": 62.31578257064995, "di_pol_4": 8.620299490862742, "di_pol_5": 4.692887978676056, "di_pol_6": 17.81384412902734, "homo_energy": -0.281, "iso_di_pol": 59.45084661377157, "lumo_energy": -0.008, "quad_moment_1": 2.8737, "quad_moment_2": -1.7916, "quad_moment_3": -1.0821, "quad_moment_4": -1.5803, "quad_moment_5": -2.6253, "quad_moment_6": -3.1539, "hash": "5154146882167525966866624214123429389017607811460024801881068987445761508883757340707851011494535703551416755767082950201395004491170640629316746435258078", "id": "MD_5154146882167525966866624"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4909826336555931215678331
|
490982633655593121567833155589653713799409220972946188019949860846779127597866084109806081946002969075967427822650529867778416706345067830638598193218432
| 2025-04-16T18:12:11
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,371.25619
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3550146038522928326305607
|
355014603852292832630560726671719950569132203584195027814206811115164554595831568542537900562229268433208586022574027968768537764188671096514116051760658
|
10527201056889904263201222506163080288534267695590745946149917709377011838456586241138950553124145497696964683317068517165557873376326038409633424720039285
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7152034294,
-0.0853272462,
-1.3845489463
],
[
-0.2843548794,
-0.0043201362,
-1.1208020363
],
[
0.0532817406,
1.2324422838,
-0.3429027663
],
[
0.5411990506,
1.1891326838,
0.9068357137
],
[
0.8669186806,
0.0334549038,
1.5778278337
],
[
0.6785833206,
-1.1372005462,
0.8808100537
],
[
0.1973659506,
-1.2098036662,
-0.3702323563
],
[
-2.1492678194,
-0.1222729962,
-0.5109675763
],
[
0.1411488106,
0.0321707238,
-2.1374161563
],
[
-0.1591299094,
2.2054692338,
-0.7861763463
],
[
0.7491650806,
2.0628406138,
1.5233186537
],
[
0.9886022606,
-1.9938399662,
1.4780554137
],
[
0.0993084706,
-2.1908925862,
-0.8352967363
]
] |
[
false,
false,
false
] |
C5H6O2
|
C5H6O2
|
A6B5C2
|
[
"C",
"H",
"O"
] |
[
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] |
[
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9889/MD_8210984418919141427629889.json
| null |
{"aniso_di_pol": 25.304326010908643, "di_moment_1": 0.3152, "di_moment_2": 0.0125, "di_moment_3": 0.443, "di_pol_1": 58.64885616493675, "di_pol_2": 68.3432426209134, "di_pol_3": 73.24623042397344, "di_pol_4": -0.727903170103137, "di_pol_5": 12.53970769256064, "di_pol_6": 0.691544657519802, "homo_energy": -0.256, "iso_di_pol": 66.74610973660786, "lumo_energy": -0.001, "quad_moment_1": -2.2791, "quad_moment_2": 3.9554, "quad_moment_3": -1.6763, "quad_moment_4": -0.3319, "quad_moment_5": -2.7485, "quad_moment_6": -0.0968, "hash": "8210984418919141427629889949694394687511463493546212345224368740569339362542496533515890933756773422559198444099357709662490195607550675227836889238906057", "id": "MD_8210984418919141427629889"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4913566248054400380054995
|
4913566248054400380054995466420214330880291161274663809621979453894128597020558212744019483121249961351624270771586460507445461795436853209850159934074341
| 2025-04-16T21:22:14
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,360.916563
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6946988119388091698150898
|
6946988119388091698150898561342250375465089015347761719192223128061493864086168230412093672134909444060537582082573546401916251987743177158271728792708813
|
2780247960597654572853326791930077361002654324795511499490077293475920165377517015719581889098072750850476347448987974152941010850198252549457422176629450
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9255889741,
-0.1552073062,
-0.0823671037
],
[
-0.4228867041,
-0.4802940162,
-0.2107756637
],
[
0.0342810359,
-1.3642333462,
0.9539431263
],
[
-0.0991631141,
-1.2015648662,
-1.4668258037
],
[
0.3482383959,
0.8423814638,
-0.2678854937
],
[
0.7104962259,
1.6667185538,
0.9167826463
],
[
1.7420679259,
0.8824113238,
0.2014902463
],
[
-2.2646921541,
0.4743023838,
-0.9203973637
],
[
-2.1466984541,
0.3822603738,
0.8530150863
],
[
-2.5211529141,
-1.0807791262,
-0.0930109237
],
[
-0.1940491541,
-0.9024954662,
1.9245115563
],
[
1.1145279759,
-1.5415642362,
0.8904262463
],
[
-0.4926105041,
-2.3300085262,
0.9182937463
],
[
-0.4863610941,
-0.6865534862,
-2.2641773637
],
[
-0.5774448541,
-2.1076731762,
-1.4638935237
],
[
0.1163276059,
1.4173043738,
-1.1748296037
],
[
0.4940078959,
1.3078992738,
1.9258381663
],
[
0.6899688859,
2.7543979938,
0.8068288863
],
[
2.3006032059,
1.4907923238,
-0.4034410737
]
] |
[
false,
false,
false
] |
C5H12N2
|
C5H12N2
|
A12B5C2
|
[
"C",
"H",
"N"
] |
[
0.2631578947368421,
0.631578947368421,
0.10526315789473684
] |
[
6,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3351/MD_2641158592477095524803351.json
| null |
{"aniso_di_pol": 9.866572616426984, "di_moment_1": -0.735, "di_moment_2": 0.5205, "di_moment_3": -0.1869, "di_pol_1": 79.67530649473304, "di_pol_2": 80.13750373067292, "di_pol_3": 76.78402718019542, "di_pol_4": 3.606493925231401, "di_pol_5": 1.830468221786614, "di_pol_6": 3.576196978962843, "homo_energy": -0.262, "iso_di_pol": 78.8656124685338, "lumo_energy": -0.001, "quad_moment_1": -2.8611, "quad_moment_2": 2.3115, "quad_moment_3": 0.5496, "quad_moment_4": 3.2957, "quad_moment_5": 0.3335, "quad_moment_6": -0.8582, "hash": "2641158592477095524803351082020353133262760439399662213102088268988280495568421464453373990919256741945795502763850969086338604071961628876020756794055646", "id": "MD_2641158592477095524803351"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4913557279945748214862988
|
4913557279945748214862988927847255355710366580814532373287054039852241960133885933536111529997759655740923488709390230239419491905372616260053560129947023
| 2025-04-16T17:34:29
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,278.848327
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4624800906822457144681319
|
4624800906822457144681319518396115412206780657051677460378638345571422593336210060220277973046254423950918199226618521563595671746240411473908488632329633
|
5514432457047288879907148414124367736557983175506250397034457825362472016448130047242844556848977823899780475367354887274712156908637687034093240131834052
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.0112078693,
-0.6073436593,
0.3366370472
],
[
-1.8006155193,
-0.5368338593,
0.3890077872
],
[
-0.3697640293,
-0.4491495693,
0.4813026272
],
[
0.4163737407,
-1.1464295193,
-0.5117732328
],
[
0.4242497007,
0.2990334307,
-0.5436648828
],
[
1.6422068007,
0.9743506807,
-0.1917253028
],
[
2.6602316707,
1.5728861507,
0.0886413272
],
[
-4.0789781993,
-0.6722371093,
0.2823942672
],
[
0.0498837707,
-0.4916343593,
1.4923493072
],
[
-0.1377923193,
0.7291351707,
-1.3799491028
],
[
3.5652923007,
2.0885134107,
0.3381997672
]
] |
[
false,
false,
false
] |
C6H4O
|
C6H4O
|
A6B4C
|
[
"C",
"H",
"O"
] |
[
0.5454545454545454,
0.36363636363636365,
0.09090909090909091
] |
[
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1965/MD_2588641370953188704881965.json
| null |
{"aniso_di_pol": 63.79243282934792, "di_moment_1": -0.229, "di_moment_2": 0.6318, "di_moment_3": 0.2814, "di_pol_1": 109.8241605877181, "di_pol_2": 62.14362599152244, "di_pol_3": 53.85436691127188, "di_pol_4": 21.01198027823722, "di_pol_5": -1.539943066070306, "di_pol_6": -0.395291823138185, "homo_energy": -0.288, "iso_di_pol": 75.27405116350414, "lumo_energy": -0.014, "quad_moment_1": 5.6891, "quad_moment_2": -3.7413, "quad_moment_3": -1.9478, "quad_moment_4": 3.4723, "quad_moment_5": 1.351, "quad_moment_6": -1.1098, "hash": "2588641370953188704881965041604699759757525434380906708461221287059428481056830711067575891096412103523946607104303005171708446575289591181121956492560170", "id": "MD_2588641370953188704881965"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4913090247347496955783002
|
4913090247347496955783002186087388811670482027033238789139124327520465776428665031170798896588806692893300155428210747910399264438817462914250525234925172
| 2025-04-16T17:42:29
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,870.884766
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1317890455556369123108884
|
13178904555563691231088843710019228909735892929312564974346426905389911367741585802098993146953942435851846789959306052997027267805805264742655432142438263
|
6970988038844056497450264488566011392125626765970550721552249956802244111415546499835311570032006594868550365557064645781233773738726441248983193265896332
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0593415109,
-0.4445697531,
1.8573535087
],
[
0.1012570691,
-0.4561579531,
0.3397354287
],
[
-1.0575804409,
-1.1277384031,
-0.3790116213
],
[
-2.0111606009,
-1.6521115531,
0.1678209287
],
[
0.2977421491,
0.9368913269,
-0.2461261313
],
[
1.6511712591,
1.5346426069,
-0.4047924213
],
[
0.9279742391,
1.0059179169,
-1.5821525413
],
[
0.8252857591,
-0.0038307331,
2.3367307387
],
[
-0.2005542109,
-1.4622744131,
2.2428855487
],
[
-0.9421049609,
0.1394126469,
2.1543380387
],
[
0.9950305291,
-1.0400392531,
0.0453664387
],
[
-0.9742266409,
-1.1015066231,
-1.4947610213
],
[
-0.5182945609,
1.6374967969,
-0.0345196813
],
[
2.5289504391,
0.9521271969,
-0.1125067213
],
[
1.7532753791,
2.6159928469,
-0.2875769013
],
[
0.5266122491,
1.7796815969,
-2.1204086613
]
] |
[
false,
false,
false
] |
C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5625,
0.0625,
0.0625
] |
[
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0495/MD_5707824860352158071590495.json
| null |
{"aniso_di_pol": 22.70483025958221, "di_moment_1": 0.8244, "di_moment_2": 1.1036, "di_moment_3": 0.0183, "di_pol_1": 72.6190575701656, "di_pol_2": 68.3624534114029, "di_pol_3": 72.56796692022725, "di_pol_4": 11.88175861956553, "di_pol_5": -2.870246103367147, "di_pol_6": -4.056352992857509, "homo_energy": -0.27, "iso_di_pol": 71.18315930059858, "lumo_energy": -0.025, "quad_moment_1": -3.0394, "quad_moment_2": 2.5059, "quad_moment_3": 0.5334, "quad_moment_4": -3.4136, "quad_moment_5": 2.5298, "quad_moment_6": -0.9319, "hash": "5707824860352158071590495937263494922981579417376597417873922041533480246079135689704524664753258818307512241794150797683448411586989620421925968191665212", "id": "MD_5707824860352158071590495"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4915520777871986100554671
|
4915520777871986100554671534547041709078443256499751423537271720230292394642929320980954115624683321718332857227064598242135922414540215701258399172493006
| 2025-04-16T15:45:50
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,901.82413
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1077152457875915812077348
|
10771524578759158120773486572093392353490722674101708385920843485876553737398662159892931817411083242630062209984344805180386606609146655537021948624937213
|
7116292298034781889025776762870328813309596276933855127829074672708864762851658975177674813025074439522288678307067014760682590656913323505636267861886402
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9548822642,
0.0416509022,
-0.1575223777
],
[
-1.5630813242,
0.0070957022,
-0.6402796477
],
[
-0.5946706242,
0.2024837322,
0.5282183823
],
[
0.8646353058,
0.1003710422,
0.1291312523
],
[
1.3009118458,
1.0762822022,
-0.8100589477
],
[
1.8868352958,
-0.3948047978,
1.1263245723
],
[
1.4903852258,
-1.2493578678,
-0.0684431077
],
[
-3.5940475842,
-0.1224632378,
-0.9389693877
],
[
-3.1741678742,
0.9805224322,
0.1884390723
],
[
-1.3345591642,
0.7515782722,
-1.4263882577
],
[
-1.3866797742,
-0.9865154278,
-1.0837720077
],
[
-0.8194540842,
-0.5460658378,
1.3045194923
],
[
-0.7714222442,
1.1919267622,
0.9928715223
],
[
1.3424398958,
1.9293617122,
-0.3402193377
],
[
1.5475215558,
-0.6930595278,
2.1193809223
],
[
2.8730255558,
0.0686370922,
1.0885523723
],
[
2.2156212958,
-1.3384808378,
-0.8767846177
],
[
0.8739802358,
-2.1319821978,
0.1057897423
]
] |
[
false,
false,
false
] |
C5H11NO
|
C5H11NO
|
A11B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
0.05555555555555555
] |
[
7,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2759/MD_1155996643326905131102759.json
| null |
{"aniso_di_pol": 15.55132619449121, "di_moment_1": -0.0851, "di_moment_2": 0.444, "di_moment_3": 0.1888, "di_pol_1": 84.2026440233268, "di_pol_2": 71.44519039860685, "di_pol_3": 70.20508761256757, "di_pol_4": -2.917764335017235, "di_pol_5": 3.470846628335904, "di_pol_6": -0.132085353056286, "homo_energy": -0.26, "iso_di_pol": 75.28430734483373, "lumo_energy": -0.001, "quad_moment_1": -0.7583, "quad_moment_2": 2.2596, "quad_moment_3": -1.5012, "quad_moment_4": -1.6638, "quad_moment_5": 3.6708, "quad_moment_6": 1.735, "hash": "11559966433269051311027592685103954514742685713233309147798751804140897655381065384614164512452949315744931701787431080350399329060151720604120380388397586", "id": "MD_1155996643326905131102759"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4915927009203838047563029
|
49159270092038380475630292377585757929247216600272363499452416215193460098103529826881647334005695088144367898225977272774728657054513316723656092677809
| 2025-04-16T16:32:15
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,852.984361
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2955992400249699948412127
|
2955992400249699948412127908263464634609397400272427306917215331603568931510718446429852061381430131953150383489231159848563891137930768117268151917153162
|
1211671517239997119376685974128946845105146204416618392420071057672346525174700119908412266096179086448865450313823935907947648403183002314255900733091356
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9488883472,
-1.7610952074,
0.5134088243
],
[
0.4300504328,
-1.1426706574,
0.2355029943
],
[
1.1869245428,
-1.8070054674,
-0.8399549557
],
[
0.3641194128,
0.3515828326,
-0.1159096657
],
[
-0.4015846572,
0.5008113226,
-1.3191914357
],
[
-0.2215296472,
1.2361730926,
0.9820478143
],
[
-0.2992409772,
2.6041538326,
0.5387859143
],
[
-1.4387578272,
-1.3165003174,
1.3937874743
],
[
-0.8422684972,
-2.8379822474,
0.7099334543
],
[
-1.6116134372,
-1.6298459674,
-0.3534490657
],
[
1.0439061828,
-1.2180465874,
1.1522219143
],
[
0.6903439628,
-1.6569161374,
-1.7238156857
],
[
1.1929725728,
-2.8173009874,
-0.6801817357
],
[
1.4105513828,
0.6748193426,
-0.3042082657
],
[
-0.6064361372,
1.4533095626,
-1.3816154857
],
[
0.3692479228,
1.1478226526,
1.9113512743
],
[
-1.2604162772,
0.9478205126,
1.1963189043
],
[
0.6080923228,
2.9581968426,
0.5122862743
]
] |
[
false,
false,
false
] |
C4H11NO2
|
C4H11NO2
|
A11B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.2222222222222222,
0.6111111111111112,
0.05555555555555555,
0.1111111111111111
] |
[
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8224/MD_1328425043754110396088224.json
| null |
{"aniso_di_pol": 12.431732151354057, "di_moment_1": 0.1817, "di_moment_2": -0.0568, "di_moment_3": 0.5918, "di_pol_1": 67.11405656619264, "di_pol_2": 78.61878067700036, "di_pol_3": 67.27687157643817, "di_pol_4": 0.035534659564327, "di_pol_5": -2.296417601392133, "di_pol_6": 1.654441590343985, "homo_energy": -0.264, "iso_di_pol": 71.00323627321039, "lumo_energy": -0.003, "quad_moment_1": -2.4836, "quad_moment_2": 2.706, "quad_moment_3": -0.2223, "quad_moment_4": 3.7645, "quad_moment_5": 1.5443, "quad_moment_6": -0.6676, "hash": "13284250437541103960882249470804775953692875040429874066803733413219637521040394271098575365479077047344846843952705066745964384122077499084691703652130627", "id": "MD_1328425043754110396088224"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933860708475876275370119
|
4933860708475876275370119180617271492123553212582581380891401836907001532089901156104404916555953770827136636308265216867081523002645372425874487500860191
| 2025-04-17T18:06:06
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,353.260414
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3381143331104854048973439
|
3381143331104854048973439827659625568040874879193916944410435393705156087104910920578177000727236716274254570938540425876425375740683855541390006920238525
|
8734546998333553638147510729121981130654104601195504165464955570229811338035187848763681292615683542400723858910763276415473079724238601171863682068827854
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9365065668,
-1.7643255231,
0.0080945942
],
[
-0.6015725868,
-1.2749881431,
0.1665497242
],
[
-0.4667637368,
0.0473879269,
0.5031129042
],
[
-1.4707588168,
0.9166462269,
0.7193324842
],
[
0.9908113532,
0.4180560869,
0.5516773742
],
[
1.5877499532,
0.5731590869,
-0.8393968658
],
[
2.4018276332,
1.4252790969,
-1.1363530258
],
[
-1.8394295168,
-2.8195156831,
-0.2691493058
],
[
-2.4656808468,
-1.2149041531,
-0.7870414258
],
[
-2.5003815668,
-1.6775471631,
0.9506947742
],
[
-2.5208598468,
0.6397248969,
0.6651024642
],
[
-1.2336411568,
1.9480778469,
0.9701486642
],
[
1.5473689632,
-0.3964809131,
1.0489074942
],
[
1.1579725632,
1.3437267169,
1.1152053542
],
[
1.2254179232,
-0.1709520031,
-1.5923645558
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7633/MD_3890465591100389621617633.json
| null |
{"aniso_di_pol": 23.26965347128926, "di_moment_1": -1.1364, "di_moment_2": -0.8309, "di_moment_3": 0.4273, "di_pol_1": 80.14688354317929, "di_pol_2": 73.76659242876835, "di_pol_3": 61.00750132604059, "di_pol_4": 5.84467406783008, "di_pol_5": -6.54987489104509, "di_pol_6": 2.908854784293867, "homo_energy": -0.258, "iso_di_pol": 71.64032576599607, "lumo_energy": -0.029, "quad_moment_1": -0.4168, "quad_moment_2": 0.5783, "quad_moment_3": -0.1615, "quad_moment_4": -1.8942, "quad_moment_5": 3.1176, "quad_moment_6": 2.7507, "hash": "3890465591100389621617633957849200840694102990274069832869784587117674791411764230124512886879367282404793962896151669228829796901785512808675456835424599", "id": "MD_3890465591100389621617633"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933489750996319439394831
|
4933489750996319439394831333848599023864286593128954766259309579590878573586488028568595631336969137555714948595447709485855106242914153055694315612095979
| 2025-04-16T22:04:30
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -20,080.176162
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1224535658680046201269388
|
12245356586800462012693885511278832126429318238039339836846838415260127070689119178016706117589813851327419962363346787649105531632665620754007418358126794
|
4496547724792044304302306715343332075531363556334981152688991569629398712900609859458099311013513280291082997532265526100134100945058662356160294103413624
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.4388226727,
0.0305325569,
-0.1118192272
],
[
-1.9915979027,
0.0203660969,
-0.0763509372
],
[
-0.7750507427,
0.0068173469,
-0.0380708372
],
[
0.9278719373,
0.0514457069,
-0.0953429572
],
[
1.3137736273,
-0.8078270131,
1.2557533028
],
[
1.3734308473,
-0.7610017831,
-1.2122706972
],
[
1.3632442173,
1.4286250969,
0.1170045828
],
[
-3.8216235327,
1.0608977269,
-0.0925965272
],
[
-3.8506097927,
-0.5057957731,
0.7551997128
],
[
-3.8078708827,
-0.4590194931,
-1.0243874772
],
[
1.4633915873,
-0.1438801831,
1.9608201128
]
] |
[
false,
false,
false
] |
C3H4O3S
|
C3H4O3S
|
A4B3C3D
|
[
"C",
"H",
"O",
"S"
] |
[
0.2727272727272727,
0.36363636363636365,
0.2727272727272727,
0.09090909090909091
] |
[
6,
6,
6,
16,
8,
8,
8,
1,
1,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6567/MD_8366623289520368051616567.json
| null |
{"aniso_di_pol": 42.21470021924167, "di_moment_1": -1.895, "di_moment_2": 0.0491, "di_moment_3": 0.9387, "di_pol_1": 97.58970721805262, "di_pol_2": 54.98339568640508, "di_pol_3": 56.12198419108582, "di_pol_4": -0.036130304164156, "di_pol_5": 1.797890889804633, "di_pol_6": 1.196753089386074, "homo_energy": -0.32, "iso_di_pol": 69.56502903184784, "lumo_energy": -0.032, "quad_moment_1": 6.3003, "quad_moment_2": -6.0321, "quad_moment_3": -0.2682, "quad_moment_4": -0.0655, "quad_moment_5": 3.6746, "quad_moment_6": -0.327, "hash": "8366623289520368051616567871810659786321376603290324130033798799965492342075487908592001217542017665247348715086060066520572214185124534519629619183830548", "id": "MD_8366623289520368051616567"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4935477568576744638033237
|
4935477568576744638033237492297322557070474441058369619095055722502676516252950752044279636084539323858400424981167947742632882828227218138706710507672132
| 2025-04-16T21:44:51
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,434.602655
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2714872872780802772553693
|
2714872872780802772553693678971537822884956667261907940436272843737672634870582653719828257822367239522976950088786545604261556546870629487462829740070944
|
10550595566149838440823118752497639568910686020436283071732233144981369372962413219366653841277399185610487418755281239118488727280539194000401411223005777
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2469557922,
0.6151579007,
-0.3717824405
],
[
-0.7291727822,
0.6416426407,
-0.3833785705
],
[
0.0235170878,
1.7201477707,
0.4459698495
],
[
1.0627347778,
0.6515186407,
0.8746447695
],
[
0.0661310378,
-0.4461733293,
0.4420915495
],
[
0.5473814678,
-1.6226342893,
-0.3500434205
],
[
1.7057623978,
-1.8325164393,
-0.6687219105
],
[
-2.6427634122,
-0.2740265593,
-0.8852085405
],
[
-2.6579405822,
1.5004750107,
-0.8806564105
],
[
-2.6329975322,
0.6111159907,
0.6594384695
],
[
-0.3538794322,
0.6448231107,
-1.4203682505
],
[
-0.5896478122,
2.0558570507,
1.2964293495
],
[
0.3894063678,
2.6026413807,
-0.0963301205
],
[
1.9518262978,
0.6360775407,
0.2294976595
],
[
1.3852987178,
0.6483771207,
1.9232923295
],
[
-0.5705911422,
-0.8057720193,
1.2693802395
],
[
-0.2666254322,
-2.3173931193,
-0.6907098605
]
] |
[
false,
false,
false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
"C",
"H",
"O"
] |
[
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] |
[
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1217/MD_5889816464784571456971217.json
| null |
{"aniso_di_pol": 19.739497874718822, "di_moment_1": -1.0754, "di_moment_2": 0.5532, "di_moment_3": 0.3378, "di_pol_1": 81.9170392154732, "di_pol_2": 78.18645094336311, "di_pol_3": 64.78861433886566, "di_pol_4": -4.586954609175303, "di_pol_5": 2.021131573133824, "di_pol_6": 4.860427739515916, "homo_energy": -0.275, "iso_di_pol": 74.96403483256732, "lumo_energy": -0.025, "quad_moment_1": -2.0935, "quad_moment_2": 0.0184, "quad_moment_3": 2.075, "quad_moment_4": 3.9697, "quad_moment_5": 1.5234, "quad_moment_6": -1.4956, "hash": "5889816464784571456971217991065307866623077827723649451202938736623498859198457151207112347028170985523820132265387497364480226668341294550145209419035115", "id": "MD_5889816464784571456971217"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4935460896442394234058703
|
4935460896442394234058703895404039706822913626563323502815906916040196685617499731454867164836789460915045589799041479322872035234605171158102581037904259
| 2025-04-16T20:33:11
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,456.976413
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1654818674278695122737667
|
1654818674278695122737667527978019966368983435575295905658886597269194196484277599769082230576805424729328785300896909599748653136897408351754351220498643
|
8209122514920546363228945579705284098429529118580789934002931450624613214754375723918935997527104829097163716178586520867872143523026347721211097748673805
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.4883819981,
-1.1655397005,
0.2690213304
],
[
-2.0719766281,
-1.0973225205,
-0.2158084696
],
[
-1.0403494381,
-0.5946757105,
0.4765182904
],
[
0.3767463119,
-0.5191301205,
-0.0112647996
],
[
0.9020616719,
0.9327952695,
-0.1038709696
],
[
2.3194409819,
1.0071080795,
-0.5898842996
],
[
3.3493366619,
1.5018661795,
0.1064582804
],
[
-4.1683292381,
-0.6206839205,
-0.4058222196
],
[
-3.5909039681,
-0.7374477805,
1.2761173004
],
[
-3.8498581681,
-2.2062203705,
0.3010360004
],
[
-1.8801784281,
-1.4998802105,
-1.2189729496
],
[
-1.2288487581,
-0.1884549205,
1.4796156404
],
[
0.4581416219,
-1.0058870205,
-0.9974887396
],
[
1.0387099719,
-1.0791833005,
0.6726450304
],
[
0.8200572719,
1.4207601095,
0.8815661604
],
[
0.2442219019,
1.4924579195,
-0.7918297896
],
[
2.5035091219,
0.6039190595,
-1.5936138896
],
[
3.2111415019,
1.9106710695,
1.1112281904
],
[
4.3610717919,
1.5193405095,
-0.3014969096
]
] |
[
false,
false,
false
] |
C7H12
|
C7H12
|
A12B7
|
[
"C",
"H"
] |
[
0.3684210526315789,
0.631578947368421
] |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 2
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2009/MD_1229405431874357452952009.json
| null |
{"aniso_di_pol": 59.88251482818119, "di_moment_1": -0.1923, "di_moment_2": -0.0659, "di_moment_3": -0.0312, "di_pol_1": 124.3332014376954, "di_pol_2": 78.94978421749597, "di_pol_3": 78.01539816887248, "di_pol_4": 20.59883671191483, "di_pol_5": 5.844093870962501, "di_pol_6": 5.988483202979869, "homo_energy": -0.259, "iso_di_pol": 93.76612794135461, "lumo_energy": 0.003, "quad_moment_1": 0.751, "quad_moment_2": -1.963, "quad_moment_3": 1.212, "quad_moment_4": 0.4214, "quad_moment_5": 0.006, "quad_moment_6": 1.464, "hash": "12294054318743574529520098914623026719426493019967594764121927183446343234820178160272188339634076453945363110053150462986743518829309859866611017767390293", "id": "MD_1229405431874357452952009"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4935326926483651711281103
|
4935326926483651711281103035449343548731244674356327923971933004104431466520816167401558354392028357081427771718029597798386811470771397060112399775501303
| 2025-04-16T16:29:44
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -6,816.540821
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1623376025037658407680677
|
1623376025037658407680677218588655045548483512208267963652973081638963916830814077338824743493560253882655072662887460120465109266814153586413952171572793
|
1060257768809191315900501092281890580338275211958961840753052763685960317760746489063749952319552297762230421763248896327929716229538934405137943838217447
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9634058171,
1.586987021,
-0.5503374289
],
[
-1.3669213471,
0.204981111,
-1.0069165789
],
[
0.0904264829,
0.527247621,
-0.7971060289
],
[
0.8821594029,
-0.024862539,
0.3479677011
],
[
0.3026557529,
-0.830273949,
1.4578973711
],
[
1.0972171029,
-1.492325069,
0.3999410411
],
[
-1.0423377671,
2.416125651,
-1.2539209489
],
[
-1.1680729671,
1.850016371,
0.4887871611
],
[
-1.7084795571,
0.078773961,
-2.0343054589
],
[
-1.8648379071,
-0.445944009,
-0.2881949289
],
[
0.6778034629,
0.648485251,
-1.7119272589
],
[
1.7372633129,
0.601428481,
0.6312190011
],
[
-0.7577361571,
-1.092034959,
1.4539902811
],
[
0.7366132929,
-0.706617949,
2.4537767411
],
[
2.0397777229,
-1.688432909,
0.7519579111
]
] |
[
false,
false,
false
] |
C5H9N
|
C5H9N
|
A9B5C
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.6,
0.06666666666666667
] |
[
6,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3393/MD_7963206231818263637333393.json
| null |
{"aniso_di_pol": 12.621185372079841, "di_moment_1": 0.2388, "di_moment_2": 0.443, "di_moment_3": 0.3708, "di_pol_1": 65.49242851461, "di_pol_2": 67.1099326512799, "di_pol_3": 64.72685662601909, "di_pol_4": -4.733008536493718, "di_pol_5": 3.515871204514084, "di_pol_6": -4.105501355952445, "homo_energy": -0.273, "iso_di_pol": 65.77640593063633, "lumo_energy": 0.002, "quad_moment_1": 1.5937, "quad_moment_2": -3.2483, "quad_moment_3": 1.6546, "quad_moment_4": 0.1904, "quad_moment_5": 1.2371, "quad_moment_6": -1.7311, "hash": "7963206231818263637333393738481524266156386438981812484890020333535489574636314685971239591726234963613274997676913203091070609860893659051474311895760478", "id": "MD_7963206231818263637333393"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934574002624366066498038
|
4934574002624366066498038971032853244916563585467929919903210083985231070280442677330829910965801659734505650772373072317705672379817243507248348203484639
| 2025-04-16T20:20:45
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,919.643528
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1100629542285353759397802
|
11006295422853537593978028718523598166614540736809156667402324276596249325694952822612361534628394933641886753224998973913933926734003865269961986222624818
|
10399850084425204895621547462711983414594407977364247073708261773843768400980881112766521776366700687284710729216778257940634452536509303611782121461809594
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9896201546,
0.8557651679,
0.676031745
],
[
-1.6886805046,
0.8367068279,
-0.117845295
],
[
-0.8073792946,
-0.2461621321,
0.330675125
],
[
0.4207866154,
-0.3388886621,
-0.445291415
],
[
1.5437427654,
0.6887529479,
-0.130022715
],
[
2.5731446854,
-0.4660882821,
-0.267989365
],
[
1.4062185654,
-1.4712285121,
-0.065624125
],
[
-3.6337731246,
1.6852536079,
0.352054565
],
[
-2.7876219046,
0.9676579479,
1.750580265
],
[
-3.5552348146,
-0.0786828721,
0.532879035
],
[
-1.1488157646,
1.7870431379,
0.031859865
],
[
-1.9125339446,
0.7746988779,
-1.207025195
],
[
-1.3118551846,
-1.1359721121,
0.254977625
],
[
0.2314722154,
-0.3513655121,
-1.542484385
],
[
1.4533400754,
1.0260185479,
0.913210165
],
[
1.6521387854,
1.5600427479,
-0.790373325
],
[
2.9894657254,
-0.5234390921,
-1.283950115
],
[
3.4016664154,
-0.4981410221,
0.451899085
],
[
1.3966568754,
-2.3889054121,
-0.670328695
],
[
1.2831978754,
-1.7311908421,
0.996422255
]
] |
[
false,
false,
false
] |
C6H13N
|
C6H13N
|
A13B6C
|
[
"C",
"H",
"N"
] |
[
0.3,
0.65,
0.05
] |
[
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2100/MD_3611353322741070963682100.json
| null |
{"aniso_di_pol": 23.364041379266602, "di_moment_1": -0.1429, "di_moment_2": -0.0794, "di_moment_3": -0.3175, "di_pol_1": 96.99685681083838, "di_pol_2": 80.2462374193218, "di_pol_3": 74.63144753282816, "di_pol_4": -5.823525668638748, "di_pol_5": -3.514001636578135, "di_pol_6": -0.557712472415489, "homo_energy": -0.243, "iso_di_pol": 83.95818058766278, "lumo_energy": 0.002, "quad_moment_1": 0.5526, "quad_moment_2": 0.6102, "quad_moment_3": -1.1628, "quad_moment_4": 0.2042, "quad_moment_5": 0.4019, "quad_moment_6": 0.2428, "hash": "3611353322741070963682100380374073635852926097544081303350749189667609480620623231259309642449654981379740125683863917796056904737747855529982688033866807", "id": "MD_3611353322741070963682100"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934304093195691930377804
|
4934304093195691930377804767466422468162917925945036287529567726736884904695974780386737657869626703333246418430602789177252631646073668492106860702937931
| 2025-04-16T18:04:13
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -9,218.048354
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1068665095721079521155397
|
10686650957210795211553970551229996863893644694250302234524276724444423543948759114748602768620230016916944668450885998101169403038304333064269390586451171
|
8343234779498439107176921089639090486636132824087869931191803316238580517164642354928623959771236415530255289627532501677166003552730188549279488074924342
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4783505298,
0.2338218888,
-0.0394667232
],
[
-1.0012235398,
0.3657844388,
-0.0222213632
],
[
-0.2636190898,
1.4329487388,
-0.0709325432
],
[
1.0557447102,
0.9760649688,
-0.0478076932
],
[
1.0494197602,
-0.3890891212,
0.0246404968
],
[
2.0109318702,
-1.3809828712,
0.1786090268
],
[
-0.2576333798,
-0.8117707412,
0.0457990568
],
[
-2.9140999198,
1.2358047288,
-0.1120281932
],
[
-2.8504152998,
-0.2508134412,
0.8753607168
],
[
-2.8186293398,
-0.3652636612,
-0.8972146432
],
[
1.9026611302,
1.6533324688,
-0.0842752232
],
[
2.9478697902,
-1.0412689712,
-0.0283195232
],
[
1.8089488102,
-2.2208793212,
-0.3645192732
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
6,
6,
7,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2670/MD_9885286499025494998352670.json
| null |
{"aniso_di_pol": 37.30136298941791, "di_moment_1": 0.3784, "di_moment_2": -0.8217, "di_moment_3": -0.3882, "di_pol_1": 87.42774710138865, "di_pol_2": 70.70446239086014, "di_pol_3": 46.35396887698773, "di_pol_4": -5.98444785863277, "di_pol_5": 0.451258522559488, "di_pol_6": -1.080880479791094, "homo_energy": -0.22, "iso_di_pol": 68.16205945641217, "lumo_energy": -0.003, "quad_moment_1": 6.862, "quad_moment_2": -3.5151, "quad_moment_3": -3.3469, "quad_moment_4": -0.681, "quad_moment_5": -1.6721, "quad_moment_6": 1.9454, "hash": "9885286499025494998352670538370373229636329556210499481711450392504182474974561729791900282643591075681155986113995251975478456835437992092676449605695074", "id": "MD_9885286499025494998352670"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4931044774300612552928536
|
4931044774300612552928536972934770481748661319568506717241981396226106711296349050762077148722770094430548353607482888712839789356937198470882274282160483
| 2025-04-16T21:14:40
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,342.709809
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1864255323240239289319407
|
1864255323240239289319407146670320643327944542143781703822703223270122762064949113717593612078652168220585206259023505180498818417144999496828359195770849
|
9717085599984291862134916722843219075120999599439548851740795736743173295647733162882411148897165351548323116769072765974176084542319174539311068311935860
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.723027808,
0.8362394414,
0.8631964694
],
[
-0.592453188,
0.7275980714,
0.4908879194
],
[
0.246900612,
1.7077888814,
-0.0044509506
],
[
1.335551222,
0.7351526614,
-0.2354821106
],
[
0.478374592,
-0.3967794786,
0.3761904194
],
[
0.159430632,
-1.5509755586,
-0.4317559906
],
[
-0.116733628,
-2.5082250986,
-1.1236403406
],
[
1.538224532,
0.6349542514,
-1.3075561606
],
[
2.231744202,
1.0223537214,
0.3264697794
],
[
0.815902162,
-0.6924772886,
1.3819125994
],
[
-0.361871108,
-3.3576808486,
-1.7279897506
]
] |
[
false,
false,
false
] |
C5H4O2
|
C5H4O2
|
A5B4C2
|
[
"C",
"H",
"O"
] |
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2523/MD_7383019323748443128082523.json
| null |
{"aniso_di_pol": 26.768230354307764, "di_moment_1": 1.4179, "di_moment_2": -0.7255, "di_moment_3": -0.2906, "di_pol_1": 61.46795493825609, "di_pol_2": 73.24650576870478, "di_pol_3": 54.00997423410399, "di_pol_4": 3.321806345135192, "di_pol_5": -3.301264454329452, "di_pol_6": 11.08362128638403, "homo_energy": -0.3, "iso_di_pol": 62.908144980354955, "lumo_energy": -0.013, "quad_moment_1": -1.5901, "quad_moment_2": -0.2443, "quad_moment_3": 1.8344, "quad_moment_4": 3.0173, "quad_moment_5": 2.4176, "quad_moment_6": 1.3083, "hash": "7383019323748443128082523746676826727677486115059107953146956854948698199711817504405445097543857730559071749068352694684172261502448755680087604993118106", "id": "MD_7383019323748443128082523"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4931356268863775485854978
|
4931356268863775485854978399115551792331632762430147930214606819082422920269786398578974225301086067437406279440328198548065658059320906249089180041972802
| 2025-04-16T20:22:27
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,389.52148
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1174745946361781612929709
|
11747459463617816129297091605929478220313169213782244353030555606083635367976812588091433632349234933641699998918355579446499845591802032251078526694864735
|
4133581480872433310487935988325039436767610537186894915373577499576619349535980698136069778857526670174596593340437212111879869135604344729478878144922989
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.046641528,
-1.583384021,
0.4521608984
],
[
-0.580258718,
-1.316457751,
0.3771800184
],
[
0.042313082,
-0.149192031,
0.0416466684
],
[
-0.670650738,
1.085002779,
-0.3141611216
],
[
-0.083669478,
2.249101839,
-0.6420986116
],
[
1.472696322,
-0.113808751,
0.0335700084
],
[
2.687583792,
-0.052185991,
0.0164855784
],
[
-2.315686658,
-2.428639211,
-0.2021171016
],
[
-2.669148618,
-0.726630131,
0.1705008184
],
[
-2.329330418,
-1.886583021,
1.4739180784
],
[
0.068651352,
-2.161344951,
0.6238038684
],
[
-1.761129988,
1.030153159,
-0.3034091916
],
[
1.002750072,
2.350792989,
-0.6647135016
],
[
-0.681895208,
3.124685789,
-0.8936336416
],
[
3.757553062,
-0.016891061,
0.0069500384
]
] |
[
false,
false,
false
] |
C7H8
|
C7H8
|
A8B7
|
[
"C",
"H"
] |
[
0.4666666666666667,
0.5333333333333333
] |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9835/MD_1229035371021110518129835.json
| null |
{"aniso_di_pol": 64.30534369448809, "di_moment_1": -0.3944, "di_moment_2": -0.2249, "di_moment_3": 0.0675, "di_pol_1": 112.2611372366069, "di_pol_2": 109.2355023317813, "di_pol_3": 61.50513617365723, "di_pol_4": 17.85969915990403, "di_pol_5": -5.101931890952636, "di_pol_6": -14.92676071496679, "homo_energy": -0.241, "iso_di_pol": 94.33392524734847, "lumo_energy": -0.041, "quad_moment_1": 3.7315, "quad_moment_2": 0.4619, "quad_moment_3": -4.1934, "quad_moment_4": 1.1203, "quad_moment_5": -0.3115, "quad_moment_6": -1.4513, "hash": "12290353710211105181298350431977480297504123784950602229858102068624564114137772086693604421188335458805314493554719483751676649947053692947693755911387892", "id": "MD_1229035371021110518129835"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4937272135015178962458563
|
4937272135015178962458563905415227814781232072088137934858716638287230668916462620469279756473295539995544651033058223486225363450113987119256677936406519
| 2025-04-16T16:45:20
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,411.055613
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6017795388609585739953558
|
6017795388609585739953558493409174283677272845929779546745377318728670813779803199785447597798105006218224091129668178300971143370958184885000027311614004
|
9111658900626419125001082146319132739307190775037277376752270199922750893218750673153276561466884787837789093991754950961506621683196096198007612729374221
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5991832773,
-1.595122755,
1.2243940683
],
[
-0.4742039373,
-0.836279765,
-0.0875053817
],
[
-0.9373318173,
-1.306145585,
-1.1172560617
],
[
0.2533685927,
0.529739655,
-0.0773551217
],
[
-0.0224037673,
1.269530425,
-1.3932491217
],
[
-0.2157653273,
1.386331935,
1.1159641683
],
[
1.7691071927,
0.245492135,
0.0473434483
],
[
0.2998868427,
-1.518382765,
1.8504820883
],
[
-0.8261574473,
-2.645733675,
1.0110528783
],
[
-1.4333522473,
-1.170311055,
1.8049339183
],
[
0.2823891927,
0.667019285,
-2.2581551917
],
[
0.5295549627,
2.220762835,
-1.4111825717
],
[
-1.0935749673,
1.488575085,
-1.5066272817
],
[
0.0159632727,
0.919142995,
2.0833502983
],
[
-1.2999522873,
1.570567605,
1.0723127883
],
[
0.2889858227,
2.363983645,
1.0902403783
],
[
2.0201639727,
-0.268900145,
0.9860093683
],
[
2.3242136527,
1.195625525,
0.0286338783
],
[
2.1250169127,
-0.371334435,
-0.7905544117
]
] |
[
false,
false,
false
] |
C6H12O
|
C6H12O
|
A12B6C
|
[
"C",
"H",
"O"
] |
[
0.3157894736842105,
0.631578947368421,
0.05263157894736842
] |
[
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3700/MD_1143760494893325512443700.json
| null |
{"aniso_di_pol": 10.549602893184723, "di_moment_1": 0.4705, "di_moment_2": 0.4924, "di_moment_3": 0.9698, "di_pol_1": 73.47337882955699, "di_pol_2": 79.47676449450941, "di_pol_3": 80.34496024391835, "di_pol_4": 4.382775009951887, "di_pol_5": 0.861611431438405, "di_pol_6": -1.773351896469602, "homo_energy": -0.266, "iso_di_pol": 77.76503452266158, "lumo_energy": -0.012, "quad_moment_1": 0.5153, "quad_moment_2": 0.0181, "quad_moment_3": -0.5334, "quad_moment_4": -1.2673, "quad_moment_5": -2.0547, "quad_moment_6": -2.7679, "hash": "114376049489332551244370066964959480699535341117466236728473939068286482922282798207097475559553054738443335994370621099407889598453917926298555722949798", "id": "MD_1143760494893325512443700"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4937617716553061726153754
|
49376177165530617261537540630802304844000541566872354810201631709825362953191372239176629105933595622262894776468447181909342155917243201062444919651239
| 2025-04-16T21:37:17
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,334.850356
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8202171202030594559511711
|
8202171202030594559511711399362214365343629691973489549031347091574795685350966049378256017248703793265644306061585640776412472731881164175175045758687991
|
2438080423636110141411501640621779720090434480244846267796250453803538527593532821869721821444129343585056833530783684473473196899820024106168132789039760
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2386867693,
-0.839741583,
0.6496719021
],
[
0.0348640107,
-0.309728363,
0.3538291021
],
[
0.4990231507,
-0.687131403,
-1.0319224679
],
[
1.7248164207,
-1.137893633,
-1.3177666779
],
[
0.0182457807,
1.209454147,
0.4827044721
],
[
-0.9966906193,
1.809834197,
0.7907205821
],
[
-1.7915083193,
-0.059978733,
0.8845770621
],
[
0.7903069907,
-0.662862363,
1.0895363821
],
[
-0.2497108593,
-0.548419523,
-1.8177403279
],
[
2.4713432507,
-1.300293243,
-0.5363723979
],
[
2.0204092207,
-1.369993423,
-2.3412690479
],
[
0.9804826507,
1.732601887,
0.2770618821
]
] |
[
false,
false,
false
] |
C4H6O2
|
C2H3O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6442/MD_7677803640214308584076442.json
| null |
{"aniso_di_pol": 29.839132716731445, "di_moment_1": 1.0326, "di_moment_2": 0.0074, "di_moment_3": -0.3176, "di_pol_1": 68.28537515686898, "di_pol_2": 57.14236644912474, "di_pol_3": 52.47792780710081, "di_pol_4": -9.224656619415132, "di_pol_5": -9.805679664152807, "di_pol_6": 7.041245148161738, "homo_energy": -0.293, "iso_di_pol": 59.30188980436484, "lumo_energy": -0.054, "quad_moment_1": 1.574, "quad_moment_2": -3.5857, "quad_moment_3": 2.0117, "quad_moment_4": -0.065, "quad_moment_5": 0.9524, "quad_moment_6": 0.0306, "hash": "7677803640214308584076442760922954299561378111419914723911556715213938207088861506348172913231938539680214380938898138641350692835607457199399033299292814", "id": "MD_7677803640214308584076442"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4937801524293135153271999
|
4937801524293135153271999933697838834769697632051738730403806579033491477003318230659817106093937141216359712927865810088446573851661672378604477466344052
| 2025-04-16T16:51:35
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,378.594616
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1098488060790274425531078
|
10984880607902744255310789392546751095731853912050079330771407464261609025030442520680836918851787950124814259669310457914941952809296794905201153755420846
|
534425841854983170528311244260474684861606855189416478427710001284290045516529120083209650251223460858856072365282796875889063475947629937474223184715590
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.4703981244,
0.1224563251,
0.1088320864
],
[
-0.9718574644,
0.0680140051,
0.0323683964
],
[
-0.2497593844,
1.1599543851,
-0.2821971136
],
[
1.1207175456,
1.2419829651,
-0.3407834036
],
[
1.7981314856,
0.1182084151,
0.2586202864
],
[
1.1771405256,
-1.2077900249,
-0.1587246036
],
[
-0.2907984844,
-1.2553883949,
0.2840142764
],
[
-2.9350757444,
-0.5782653049,
-0.6056937536
],
[
-2.8524866444,
1.1299440751,
-0.1070185736
],
[
-2.8315080744,
-0.1643673749,
1.1114229264
],
[
-0.7059957844,
2.1193891051,
-0.5362415436
],
[
2.8445966856,
0.2066644151,
-0.0623239436
],
[
1.7520407456,
0.2350676651,
1.3573229164
],
[
1.7549437356,
-2.0368243849,
0.2770441264
],
[
1.2442412656,
-1.3004196449,
-1.2542956636
],
[
-0.3669352644,
-1.5284258049,
1.3529988064
],
[
-0.8243126044,
-2.0513547349,
-0.2644280436
]
] |
[
false,
false,
false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
"C",
"H",
"O"
] |
[
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] |
[
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1041/MD_2793582970455317300391041.json
| null |
{"aniso_di_pol": 25.49769772587141, "di_moment_1": -0.0388, "di_moment_2": -0.5503, "di_moment_3": 0.2166, "di_pol_1": 89.05639043572614, "di_pol_2": 78.19750949818807, "di_pol_3": 61.41141189557004, "di_pol_4": 2.823409439394018, "di_pol_5": -1.077532710002046, "di_pol_6": -3.686363759234307, "homo_energy": -0.226, "iso_di_pol": 76.22177060982808, "lumo_energy": 0.002, "quad_moment_1": 1.3682, "quad_moment_2": -0.4906, "quad_moment_3": -0.8776, "quad_moment_4": -2.0088, "quad_moment_5": 0.8194, "quad_moment_6": 0.028, "hash": "2793582970455317300391041217566500385478626430782333018430427406841205058094287982214618760753654192280145877909055620401149544463613051418832579328504883", "id": "MD_2793582970455317300391041"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4939536557211343679996800
|
4939536557211343679996800309484603375968595820324009506344541066898407759002421585360360921420626996826582113046651660641831902696772380984766535489157459
| 2025-04-16T18:40:35
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,410.089345
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5941316282097586751845075
|
5941316282097586751845075442901975028898509229862967161080697937420926074056277195258151956283228816843292705390312515997109877443813891265058249400743707
|
7195802528582323648108205467480803422584809811124173237430634494669707217492524023888178406335873025103413272008296834018794664629970527408578416763792478
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3354687556,
-2.8029142837,
0.2032205793
],
[
-0.8741026944,
-2.0388166237,
0.0606115993
],
[
-0.7453887044,
-0.6986338737,
-0.0130269907
],
[
0.3930625056,
0.0331909563,
0.0312980893
],
[
0.4209485856,
1.5007524063,
-0.0609311107
],
[
-0.8847236444,
2.2686820563,
-0.2182194407
],
[
1.4975004156,
2.1005110763,
-0.0123478807
],
[
0.0217570656,
-3.8509550037,
0.2345327193
],
[
0.8544974156,
-2.5361874037,
1.1360525193
],
[
1.0038644856,
-2.6347627137,
-0.6545785507
],
[
-1.7305700144,
-0.2394051437,
-0.1202042807
],
[
1.3739343456,
-0.4305081237,
0.1395144393
],
[
-1.5663520044,
2.0729915863,
0.6227977693
],
[
-1.4044923844,
1.9798139563,
-1.1437493707
],
[
-0.6560256644,
3.3389936563,
-0.2545217507
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8318/MD_1209285449067367213348318.json
| null |
{"aniso_di_pol": 43.03388846020734, "di_moment_1": -0.8518, "di_moment_2": -1.2058, "di_moment_3": 0.0053, "di_pol_1": 72.65960158828075, "di_pol_2": 98.27800840907852, "di_pol_3": 51.1591028128508, "di_pol_4": 7.283228817297694, "di_pol_5": 1.325553468769275, "di_pol_6": -2.457998771855503, "homo_energy": -0.27, "iso_di_pol": 74.03223760340336, "lumo_energy": -0.042, "quad_moment_1": -1.7909, "quad_moment_2": 1.3778, "quad_moment_3": 0.4131, "quad_moment_4": -7.8639, "quad_moment_5": 0.3247, "quad_moment_6": -0.6953, "hash": "12092854490673672133483183035065543057821696522928990966803060454544643680407287070990770590788541821711551661225131756137153633748384188622690347666738434", "id": "MD_1209285449067367213348318"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4930213238142800868775845
|
4930213238142800868775845495404395746867546158150778147409015572440687909402704084804293206348297165086807230263659110760838360131616013869471277243398272
| 2025-04-16T17:06:11
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,306.138658
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6780630856400268645459728
|
6780630856400268645459728205363018475444792896590871693698614188550533874613635028305768478584857783273848489850205081061203020880381506151178224525525006
|
1600813727449485195378133794019878568525212778721377778185530735314646331906818062606109561209838495387079999098908911076504555483868272923589905846051254
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7810021407,
-0.9422387837,
-0.6444587933
],
[
-0.5321514907,
-1.0402454237,
-0.0801334033
],
[
-0.2181287707,
-1.9656475737,
0.6642246867
],
[
0.4779044793,
0.0140271363,
-0.5291869633
],
[
0.0367960193,
1.5043207363,
-0.5895087433
],
[
0.6561094093,
1.7117552163,
0.7429372467
],
[
1.4501160393,
0.4574352263,
0.5905667567
],
[
-2.0908439907,
-0.0805687737,
-1.0788938233
],
[
-2.4904756407,
-1.5855783737,
-0.3057003233
],
[
0.9535096893,
-0.3693608937,
-1.4432899133
],
[
-1.0424099007,
1.7334707563,
-0.6240691133
],
[
0.5322553293,
2.0376400263,
-1.4216540033
],
[
1.2102275093,
2.5663829663,
0.8284399667
],
[
2.4755433193,
0.6093330163,
0.2107292767
],
[
1.4754826893,
-0.1859792137,
1.4808653867
]
] |
[
false,
false,
false
] |
C4H8N2O
|
C4H8N2O
|
A8B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667
] |
[
7,
6,
8,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1897/MD_6128353588853980028411897.json
| null |
{"aniso_di_pol": 17.67262804239803, "di_moment_1": -0.2625, "di_moment_2": 1.1511, "di_moment_3": -1.1197, "di_pol_1": 70.4908217289338, "di_pol_2": 70.55234646157255, "di_pol_3": 61.12757149161282, "di_pol_4": 3.253040753837818, "di_pol_5": 6.907808086374716, "di_pol_6": -4.048506310773306, "homo_energy": -0.259, "iso_di_pol": 67.39024656070639, "lumo_energy": -0.005, "quad_moment_1": 5.9559, "quad_moment_2": -3.7962, "quad_moment_3": -2.1597, "quad_moment_4": 2.6723, "quad_moment_5": 1.4043, "quad_moment_6": 0.4985, "hash": "6128353588853980028411897937282227868650028362141928788971142445174951475845850495311826854812295268460486725870581503105181489469720925363832895358927029", "id": "MD_6128353588853980028411897"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4923514540986154660917395
|
4923514540986154660917395025758141144551119721276284809131027670679571684549847205510932038772999362315553820579382354018989058953452417551497348591264559
| 2025-04-16T21:38:17
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,374.75149
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1149424607111304092913624
|
11494246071113040929136249203599354910834582010892567722764783689570590590126405830633163748345062713517231200618134812918938962145883570572109184410229234
|
2625424169857392430066253880800883790161522585806600467357686792897284884018340193690782074451802004099643403343803408767104702157567344242032046357613407
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9644497445,
-0.4758033258,
0.1839057162
],
[
-0.4687094345,
-0.6205053658,
-0.0527222538
],
[
-0.2950752145,
-1.2052426158,
-1.3533316938
],
[
0.2476743255,
0.7101401242,
0.0149323662
],
[
1.0329005255,
1.1130408542,
1.1923661562
],
[
1.6945356555,
0.6289195542,
0.0064759362
],
[
-2.1629476045,
-0.0680944458,
1.1845784162
],
[
-2.4529142845,
-1.4553161858,
0.1011781462
],
[
-2.4091653545,
0.1938212242,
-0.5662278938
],
[
-0.0286304745,
-1.2841842658,
0.7180452062
],
[
0.6651505055,
-1.2499911758,
-1.5144856738
],
[
-0.1541379145,
1.4925646042,
-0.6422711138
],
[
1.0832041955,
0.4436114042,
2.0582383762
],
[
1.1792633755,
2.1769396142,
1.4048986862
]
] |
[
false,
false,
false
] |
C4H8O2
|
C2H4O
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0650/MD_9862029026291272903670650.json
| null |
{"aniso_di_pol": 12.217004542288786, "di_moment_1": -0.2694, "di_moment_2": 0.3529, "di_moment_3": 0.7896, "di_pol_1": 60.55674599539442, "di_pol_2": 55.14936296722956, "di_pol_3": 57.48710743753444, "di_pol_4": 3.922962330782805, "di_pol_5": 2.548135042187035, "di_pol_6": 4.529295839738009, "homo_energy": -0.295, "iso_di_pol": 57.73107213338614, "lumo_energy": 0.002, "quad_moment_1": -1.6492, "quad_moment_2": 0.9968, "quad_moment_3": 0.6524, "quad_moment_4": -1.4296, "quad_moment_5": -0.524, "quad_moment_6": -0.2914, "hash": "9862029026291272903670650431108873371744651578526834859546993706163830416976530514110803996609143950037205497942025013733569693378217132283171266139783745", "id": "MD_9862029026291272903670650"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4922009384955097031275629
|
4922009384955097031275629753511958665541390173063008443218362603846389278714770478433691898949993973559217667493999764348222373985915864687560810432234256
| 2025-04-16T15:14:08
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,327.753938
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8492482552100566189540492
|
849248255210056618954049288548957461358260987036706994634645828691741375871119996640311284826904007850065794879951271422362569432991311265444011156042150
|
6781419932854716201143040137185392677895232936502416435399472457765004197817119337426699366921836355712746919058369424189774829805985701571098147925609890
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.112384754,
-0.1922753575,
-0.1489747314
],
[
-0.680467794,
-0.1064773375,
-0.0212958514
],
[
0.257421056,
-0.6952175375,
-1.1189615814
],
[
1.325462156,
-0.4560676475,
-0.0228965814
],
[
0.241764206,
-0.8664224375,
1.0112941286
],
[
1.359557956,
1.0317085825,
0.0261286386
],
[
-0.111375714,
1.3217802425,
0.0834210486
],
[
-2.578120364,
0.2476140325,
0.6488349486
],
[
-2.415595244,
-1.1682321775,
-0.1749870314
],
[
0.361350936,
-0.1417535575,
-2.0623407514
],
[
0.068845076,
-1.7626340775,
-1.2967874814
],
[
2.319549146,
-0.9154451775,
-0.0649095614
],
[
0.034592706,
-1.9461860775,
1.0261401986
],
[
0.327151626,
-0.4670606075,
2.0348400286
],
[
1.799284016,
1.3257919325,
0.9026707686
],
[
-0.432158254,
1.9475044025,
-0.7642719314
],
[
-0.411935514,
1.8187970425,
1.0213664886
]
] |
[
false,
false,
false
] |
C5H10N2
|
C5H10N2
|
A10B5C2
|
[
"C",
"H",
"N"
] |
[
0.29411764705882354,
0.5882352941176471,
0.11764705882352941
] |
[
7,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1411/MD_8074738107083029043351411.json
| null |
{"aniso_di_pol": 6.432594116218736, "di_moment_1": -0.2253, "di_moment_2": -0.4735, "di_moment_3": 0.7905, "di_pol_1": 78.00174787893833, "di_pol_2": 73.60744743782305, "di_pol_3": 70.72527992962162, "di_pol_4": 0.088511729831047, "di_pol_5": 0.533090257887796, "di_pol_6": 0.271005873933, "homo_energy": -0.241, "iso_di_pol": 74.11149174879434, "lumo_energy": -0.001, "quad_moment_1": -0.7222, "quad_moment_2": 0.8483, "quad_moment_3": -0.1261, "quad_moment_4": -0.0965, "quad_moment_5": -0.6463, "quad_moment_6": 2.153, "hash": "8074738107083029043351411340319332997459861910986781136068160411386193100156067670734030769152370126656098427406431521718645649035091779619765046762938283", "id": "MD_8074738107083029043351411"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4922720557543846702066022
|
4922720557543846702066022709805351052485994287658688873925004513332260826151654368857168941156385606167438896148774396445045418082932111838231228048521302
| 2025-04-16T20:28:37
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -8,896.627609
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3646206044204833123426317
|
3646206044204833123426317581111422261352128691914414462536064489862327188532895508820742505301562206938599989431263212343996296705507218898574558608061536
|
6852216994426709463179455926021032758445239154331044365183406768970472293360027595301473652306871614642712345525840663204630362648185348345426783994128034
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0120116837,
-0.2423903182,
-0.0937376794
],
[
-0.4977275737,
-0.4361711882,
-0.1500129894
],
[
-0.0159656737,
-1.3678496282,
0.9679638406
],
[
-0.2220908737,
-1.0415825082,
-1.4354350694
],
[
0.2048545663,
0.9238131918,
-0.1370410194
],
[
1.0169879863,
1.4583677918,
0.9882671006
],
[
1.6838703963,
0.8683327918,
-0.1957164594
],
[
-2.3508438637,
0.3721389118,
-0.9396840294
],
[
-2.3058824037,
0.2513354718,
0.8430375706
],
[
-2.5193294637,
-1.2151517082,
-0.1517703094
],
[
-0.3336649937,
-1.0134474682,
1.9594737606
],
[
1.0807292563,
-1.4507408982,
0.9586716306
],
[
-0.4415989237,
-2.3668270982,
0.8046382206
],
[
0.7511545363,
-1.0353846482,
-1.5178233994
],
[
-0.2840952137,
1.6638713018,
-0.7801684994
],
[
1.1322181763,
0.8779436718,
1.9059070206
],
[
1.0490292663,
2.5424289618,
1.1225051406
],
[
2.0350921163,
1.6135449318,
-0.8039268494
]
] |
[
false,
false,
false
] |
C5H11NO
|
C5H11NO
|
A11B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
8,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5680/MD_1032079805234049908865680.json
| null |
{"aniso_di_pol": 9.361657788283624, "di_moment_1": 0.0853, "di_moment_2": 0.8075, "di_moment_3": 0.4741, "di_pol_1": 76.25374554674602, "di_pol_2": 73.59011070504394, "di_pol_3": 71.4885215531968, "di_pol_4": 4.380387006988534, "di_pol_5": 1.358841245961074, "di_pol_6": 1.573575899650268, "homo_energy": -0.278, "iso_di_pol": 73.77745926832893, "lumo_energy": -0.0, "quad_moment_1": -0.9218, "quad_moment_2": 1.8911, "quad_moment_3": -0.9693, "quad_moment_4": 0.8638, "quad_moment_5": -1.8493, "quad_moment_6": -1.8181, "hash": "10320798052340499088656805582892714840022339175647167315679305341326333095853168407768636321585727316065820648692922781061340760579164379851040212989082134", "id": "MD_1032079805234049908865680"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4924960555434912053044476
|
492496055543491205304447624927524700081334209914027125840894641492622467278572871208228131850764963347753391670900991022598077925491368462135044902116397
| 2025-04-16T15:43:48
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
CCSD
| -8,811.693271
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1288623285169790637859306
|
12886232851697906378593060464077790853486198913995995016257149626571239150734830359234262642652311045580864517708933831731810803259027512600971282601198783
|
2423477244003643752752885730967320823367828677643550278302106039144974229406002074277073163276517183054291091369286343455762156703163000485428434108179387
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.8296923809,
0.9322725521,
0.5382663906
],
[
-1.6853589309,
0.9881034821,
-0.0356882994
],
[
-0.9669786209,
-0.2091275979,
0.1338805106
],
[
0.3410985491,
-0.0685729879,
-0.4365306994
],
[
1.4850224091,
0.4878034621,
0.4452956606
],
[
2.3924459291,
-0.6233096479,
-0.1536332494
],
[
1.1058104891,
-1.3980768779,
-0.5587904794
],
[
-3.4566171909,
1.8189132821,
0.4405765206
],
[
-3.1819370309,
0.0572577221,
1.0970048206
],
[
0.2546779091,
0.4682771721,
-1.3932058394
],
[
1.2670490391,
0.2978694021,
1.5061888606
],
[
1.7735308691,
1.5383946121,
0.3120827306
],
[
2.9488805591,
-0.2685759779,
-1.0323730894
],
[
3.0906798391,
-1.1279431579,
0.5258379906
],
[
1.0776653891,
-1.9214876979,
-1.5234025394
],
[
0.7913021291,
-2.0871079479,
0.2384188206
]
] |
[
false,
false,
false
] |
C5H9NO
|
C5H9NO
|
A9B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.5625,
0.0625,
0.0625
] |
[
6,
7,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0372/MD_4184373765259647833220372.json
| null |
{"aniso_di_pol": 39.02755483943394, "di_moment_1": -0.0182, "di_moment_2": -0.0784, "di_moment_3": 0.1364, "di_pol_1": 96.86566922317438, "di_pol_2": 70.18023711968817, "di_pol_3": 62.2570726571798, "di_pol_4": -10.70928022750714, "di_pol_5": -7.448259538698769, "di_pol_6": 2.96267831221434, "homo_energy": -0.271, "iso_di_pol": 76.43432633334744, "lumo_energy": -0.013, "quad_moment_1": 3.0984, "quad_moment_2": -2.0691, "quad_moment_3": -1.0293, "quad_moment_4": -1.264, "quad_moment_5": -2.0022, "quad_moment_6": 0.268, "hash": "4184373765259647833220372473562731657715494074895248480081251171932822545018209473297567959271085532694562855208055242394204387032780714496591301140127346", "id": "MD_4184373765259647833220372"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4924282757438892109416620
|
4924282757438892109416620234411900789552696967911746665540511532417791251954419776723064430245368146174930997064112387642610592408796057264405149823978050
| 2025-04-16T16:46:17
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -9,275.867337
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1000310209893831442616601
|
10003102098938314426166014401543042381714792212409872054237399622084577759523056866214478563825356240923155863815811261257442087544735288514104111037938994
|
7039026904534438500792960597866074498009094392969824433797260860375417951616762950946110968453710645659185615194131927279964741287781499455519318583607576
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1876851278,
-2.1973586313,
-1.0372624837
],
[
-0.7767794978,
-1.5448061013,
0.1064958563
],
[
-0.2883929678,
-0.1411689013,
0.1585520463
],
[
-0.9136704678,
1.0640212187,
0.4116534963
],
[
-0.0063826478,
2.1035186987,
0.4111496963
],
[
1.1617039322,
1.5407324887,
0.1486781063
],
[
1.0484536322,
0.1821657887,
0.0048943763
],
[
-0.4233889178,
-3.1398557013,
-0.9928901137
],
[
-0.4980021578,
-2.0879172813,
1.0305507763
],
[
-1.8789779078,
-1.5292476313,
0.0453492663
],
[
-1.9706913778,
1.2333277387,
0.6005983863
],
[
2.1111906622,
2.0585965787,
0.0436872463
],
[
1.7696878422,
-0.4684982913,
-0.2937812337
]
] |
[
false,
false,
false
] |
C4H6N2O
|
C4H6N2O
|
A6B4C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.46153846153846156,
0.15384615384615385,
0.07692307692307693
] |
[
8,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0877/MD_6725259187205197491800877.json
| null |
{"aniso_di_pol": 33.29006111146401, "di_moment_1": 0.346, "di_moment_2": -1.6028, "di_moment_3": 0.1113, "di_pol_1": 69.71029331302344, "di_pol_2": 83.31593292643075, "di_pol_3": 48.86025170728872, "di_pol_4": 4.941288956020411, "di_pol_5": -3.857142445135626, "di_pol_6": 5.37992253275015, "homo_energy": -0.244, "iso_di_pol": 67.2954926489143, "lumo_energy": -0.009, "quad_moment_1": 5.0631, "quad_moment_2": -1.083, "quad_moment_3": -3.9801, "quad_moment_4": 2.8049, "quad_moment_5": -0.898, "quad_moment_6": -1.7613, "hash": "6725259187205197491800877532371858260911306860123163210071416116101485023152931288912998609720863158894322239589810360694359642008697617544929448405078900", "id": "MD_6725259187205197491800877"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4924914984308793833896218
|
4924914984308793833896218355747322949666670160468255710161242682911158466528858820049990561626671376245842004104561316576752165640015954663258505328267349
| 2025-04-16T21:09:01
|
DS_3a5xucj4yqa8_0
| 1
|
Psi4
|
DFT-B3LYP
| -7,398.226932
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3081543639117967096495936
|
3081543639117967096495936857882235641063234946560028389358894586943122829433930258066039620973062616194688232197552875961942726229012799788735179028448591
|
3449987266855904947176477838388081436899510449524452822299193608732146667709472611981959078494671755421864126681541409871484157585496323711170521866995916
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7131910854,
-0.8986743279,
1.2435836897
],
[
-0.3203341354,
-0.5776554279,
0.6913923797
],
[
0.1961874546,
-1.7046702979,
-0.2114633203
],
[
-0.3281726354,
0.7742753021,
-0.0551966403
],
[
1.0573705146,
1.2545603221,
-0.4023183603
],
[
1.4328981846,
1.5987366121,
-1.5078111103
],
[
-2.0665374654,
-0.1133818679,
1.9279566697
],
[
-1.7069625954,
-1.8504867179,
1.7947085697
],
[
-2.4473340254,
-0.9903734879,
0.4276736297
],
[
0.3709177146,
-0.4790861579,
1.5491653097
],
[
-0.4605720354,
-1.8352991279,
-1.0861593803
],
[
0.2255428346,
-2.6599288479,
0.3324905697
],
[
1.2094289246,
-1.4999358679,
-0.5870679403
],
[
-0.7677852654,
1.5423038521,
0.6082746097
],
[
-0.9367680954,
0.7272990221,
-0.9712360603
],
[
1.7657238546,
1.2819828821,
0.4706964097
]
] |
[
false,
false,
false
] |
C5H10O
|
C5H10O
|
A10B5C
|
[
"C",
"H",
"O"
] |
[
0.3125,
0.625,
0.0625
] |
[
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"qm7b_CCSD_daDZ",
"qm7b_B3LYP_daTZ",
"qm7b_B3LYP_daDZ",
"qm7b_SCAN0_daDZ"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7043/MD_7466654945967022101967043.json
| null |
{"aniso_di_pol": 15.666881883963276, "di_moment_1": -0.5772, "di_moment_2": -0.4946, "di_moment_3": 1.0189, "di_pol_1": 67.47837155022616, "di_pol_2": 66.11469043202324, "di_pol_3": 67.07545419918432, "di_pol_4": 4.82549114603457, "di_pol_5": -6.215872880257715, "di_pol_6": -4.404972522578355, "homo_energy": -0.279, "iso_di_pol": 66.88950539381123, "lumo_energy": -0.026, "quad_moment_1": 0.4102, "quad_moment_2": 0.6425, "quad_moment_3": -1.0527, "quad_moment_4": -2.0603, "quad_moment_5": 2.9974, "quad_moment_6": 3.2086, "hash": "7466654945967022101967043366969862950049718035001164084736516623451126461001202802503905751086534190798186897074971204350906648280908790252829602688661044", "id": "MD_7466654945967022101967043"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.