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_3331387899915818965846378
|
333138789991581896584637870935293264220734318409080423405800666412667977688971036808104181454246971171729681993831575130530061603899982712074419927955810
| 2025-04-16T21:12:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.604951
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5195293848752437893766260
|
519529384875243789376626024281189199276528206929783986882038357109242056284208711343374605898961658831667776957027958796068717081350968708330162798952116
|
914899053955755683795391340439901226952703037742978695756244025510999546980320741129018473291192569220883536856738193305729484496660987581054029036613366
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7564307851,
-1.5366076354,
-1.1169862355
],
[
-2.1801759576,
-0.7614236983,
0.0473761966
],
[
-2.8625320688,
-0.8496793443,
1.4354169324
],
[
-2.7130793422,
0.6906862195,
1.5940624883
],
[
-2.2714967064,
0.7995879029,
0.1027758444
],
[
-0.8608475375,
1.2892174013,
-0.1758494273
],
[
0.0142722953,
0.0543125327,
0.0491782686
],
[
1.2068555759,
-0.0013948029,
0.1200756947
],
[
-0.771602857,
-1.0539172563,
0.1572799563
],
[
-2.6277431555,
-2.6128218721,
-0.96441065
],
[
-3.8255553566,
-1.3288099209,
-1.2219330027
],
[
-2.2567816329,
-1.2642271269,
-2.0523366043
],
[
-3.9034408847,
-1.1747893009,
1.3617873935
],
[
-2.3446398537,
-1.4789953397,
2.1612860161
],
[
-3.6214352897,
1.2348236358,
1.8585203775
],
[
-1.924834236,
0.9831008636,
2.293062666
],
[
-3.0306530755,
1.2312584489,
-0.5506363498
],
[
-0.7188953005,
1.6201115361,
-1.2104861285
],
[
-0.5225466314,
2.1005502971,
0.4730858936
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2387"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0045/MD_3696708626574357096720045.json
| null |
{"dipole-moment": 4.3423, "electronic-spatial-extent": 1063.804, "enthalpy": -422.597631, "heat-capacity": 31.202, "homo-energy": -0.26165, "homo-lumo-gap": 0.27887, "internal-energy-298K": -422.598575, "lumo-energy": 0.01722, "polarizability": 74.74, "zpve": 0.15738, "hash": "3696708626574357096720045380981116120689873621604538950332687211068911417402887425916360016661528196774623116199190200794290050548503449998401981393337007", "id": "MD_3696708626574357096720045"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3341040230614009630381832
|
3341040230614009630381832503616979457292437661955714845074754693486914727326483424419798074173609243288112982992302469215422351556103742751235619930146287
| 2025-04-16T16:25:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.250731
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8340063894565214410253326
|
8340063894565214410253326270526292429665688758357091348593181426112142807451632667365233707507983883676273833175713834736947532364439023213804354720748891
|
12808959358704096065645009933563457081745162323542644559719674161348980182991162804856641337626958725198494725767479455084517832964181040949024606429530475
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2574689657,
0.394360518,
0.2866769163
],
[
-0.6098440063,
0.9921904364,
1.2220312867
],
[
-1.596807044,
0.0418996015,
1.976087777
],
[
-0.9941763574,
0.4833033131,
3.3407031013
],
[
-1.683695174,
1.5847525511,
4.177417141
],
[
-1.9548943627,
2.7471355482,
3.1993165004
],
[
-0.4104191569,
2.7444096528,
3.2475742418
],
[
-0.5139758788,
2.3344119425,
4.6546114183
],
[
0.0163294105,
1.4134487776,
2.5892326224
],
[
0.7216300955,
-0.3276313517,
0.7239757281
],
[
-1.0904113226,
1.8094032995,
0.6773913776
],
[
-2.664151525,
0.2299843706,
1.8282679679
],
[
-1.4033411422,
-1.0071772836,
1.7335006372
],
[
-0.5984383171,
-0.3092247739,
3.9764396182
],
[
-2.3769864148,
1.2953593366,
4.9669673883
],
[
-2.4868944882,
2.5738240557,
2.2621130362
],
[
-2.3596399471,
3.6128393938,
3.7231706429
],
[
0.1933772784,
3.6370931238,
3.086577068
],
[
1.0865565969,
1.2196316881,
2.6831684004
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4027"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3381/MD_9778330127761189369343381.json
| null |
{"dipole-moment": 1.1419, "electronic-spatial-extent": 1045.7767, "enthalpy": -422.513676, "heat-capacity": 29.185, "homo-energy": -0.24078, "homo-lumo-gap": 0.30986, "internal-energy-298K": -422.51462, "lumo-energy": 0.06908, "polarizability": 73.24, "zpve": 0.159154, "hash": "977833012776118936934338124790016404361023971859482493443701449225450006840723926461266612582321106379708394758294677165288101101852850526952177197787883", "id": "MD_9778330127761189369343381"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3327993520076101693389791
|
3327993520076101693389791900850073122570971131466455443486473383735711361312098426610888848599421282318709813645261806859876024338235826616350344056220370
| 2025-04-16T18:24:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.105676
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4069500278607067102479267
|
406950027860706710247926761155754875252365000499058798943294529312761381251736384269603861735626539174479185255310393479636740348253173561281685333686181
|
5941063173001990617168907072498648471031387712767754270340029916512757341686887201612759993827865315308591202563630998927557337631172208135621571465054492
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3145795109,
1.0342967968,
0.2725908688
],
[
-0.026936682,
0.3737135045,
0.2565264381
],
[
-1.1870043746,
0.896274633,
-0.1478862874
],
[
-2.3501608926,
-0.032887232,
0.0736564435
],
[
-3.2497621064,
-0.0453632344,
-1.0210753891
],
[
-1.6408870638,
-1.3905520684,
0.3011172492
],
[
-0.2150726264,
-1.0373401617,
0.7879816377
],
[
-2.432949969,
-2.3611305369,
1.1362324604
],
[
-3.6258478011,
-2.273486928,
1.3077264004
],
[
1.7133367334,
1.0982265049,
1.2932964626
],
[
2.0451170746,
0.4589920147,
-0.3102849767
],
[
1.269900033,
2.0463229758,
-0.1379098584
],
[
-1.3267512323,
1.8996650886,
-0.5340795532
],
[
-2.8958156174,
0.2566896174,
0.9869323391
],
[
-4.0205759499,
-0.5461673673,
-0.7305782126
],
[
-1.5541687092,
-1.8532910917,
-0.6936034232
],
[
-0.1443414948,
-1.0478334989,
1.8858498816
],
[
0.5493673974,
-1.7341757035,
0.4246242176
],
[
-1.8576348596,
-3.203762393,
1.5837213816
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3441"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0533/MD_4741932101021782643690533.json
| null |
{"dipole-moment": 2.7039, "electronic-spatial-extent": 1326.4218, "enthalpy": -422.576266, "heat-capacity": 33.866, "homo-energy": -0.23747, "homo-lumo-gap": 0.20803999999999997, "internal-energy-298K": -422.57721, "lumo-energy": -0.02943, "polarizability": 78.32, "zpve": 0.155317, "hash": "4741932101021782643690533952395570379931608781531150048849093651072896430891941931504272129724576538892915642474851767033565522537476826976920455013328651", "id": "MD_4741932101021782643690533"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3327849974646852388229875
|
3327849974646852388229875401967369353389826740559185549919661355581941876313217219186000977824685638453775129559957309497618711567655056862219732000393112
| 2025-04-16T18:01:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.664625
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4027835324928375671364298
|
4027835324928375671364298804252621100823144462547003054181519315915707614087416402160712151807904330557440363951400161131652974943452387798732855347510345
|
9974870922221586051930440365466151125960503214994185435134489997791315199935738048346091286314186065914887042322740542427512102363148463832643327315275800
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.2277915053,
-3.7650613379,
1.3580359572
],
[
0.8341534672,
-3.3780249501,
1.7386147259
],
[
-0.4332702281,
-4.2376219322,
1.4655886969
],
[
-1.2105880337,
-2.9391566546,
1.6731659686
],
[
-0.4027020044,
-2.1852770557,
2.7428357274
],
[
0.6757709964,
-3.018548494,
3.1519225529
],
[
0.0077976419,
-2.0896485131,
1.309886546
],
[
0.2557298159,
-0.9646037757,
0.3655726486
],
[
1.4682704219,
-0.2745447899,
0.6443881842
],
[
2.5584511776,
-4.618555711,
1.9598486877
],
[
2.2716342123,
-4.0501207412,
0.3025963499
],
[
2.9158387261,
-2.931666862,
1.5204933209
],
[
-0.4789956032,
-4.5706779424,
0.4253343562
],
[
-0.6056154194,
-5.0760304567,
2.1479676577
],
[
-2.2528157427,
-2.7259860382,
1.470694094
],
[
-0.8149346816,
-1.4674811858,
3.4409587012
],
[
0.3598375474,
-1.3303890069,
-0.6625224097
],
[
-0.6125295695,
-0.2843660256,
0.375615363
],
[
1.4470824707,
-0.026408127,
1.5748797212
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4962"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4836/MD_6448076106950522163484836.json
| null |
{"dipole-moment": 1.4709, "electronic-spatial-extent": 1058.8137, "enthalpy": -422.488713, "heat-capacity": 32.615, "homo-energy": -0.22988, "homo-lumo-gap": 0.3005, "internal-energy-298K": -422.489657, "lumo-energy": 0.07062, "polarizability": 74.92, "zpve": 0.155893, "hash": "6448076106950522163484836349845357025823920545129280006667604371102838997583256023337504883929467740765295413946398467732542630443548689626856049097768656", "id": "MD_6448076106950522163484836"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3329162336132237106524499
|
3329162336132237106524499542071362837333583637093149824375743251230623280070075799180953557533618665363091731850879825818136637609485318050806071519836219
| 2025-04-16T16:09:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.985955
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9701893052681411241587643
|
9701893052681411241587643786307184033178967893579549372023374050365640899997951954912374772147800012409757070836826636113817049416160827528904065052565072
|
5211984128146100252681622975679928948292855645797017036459139199881566234111679621256094711541456561252129390644166089953069621740628960741275330008553552
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9668238089,
-2.5924059461,
1.0889434643
],
[
0.1143162173,
-1.9554093837,
2.0307947378
],
[
-0.9607901582,
-2.9356089975,
2.5282896516
],
[
-2.2153580331,
-2.0672862633,
2.7874698049
],
[
-1.9667238592,
-0.8515679717,
1.9256838416
],
[
-0.7107457543,
-0.7985347199,
1.4782543989
],
[
-0.1131718717,
0.2405663793,
0.612904056
],
[
0.5274335296,
-0.0875677009,
-0.676307879
],
[
1.3231977323,
0.2177479466,
0.4729859025
],
[
1.6631849191,
-1.9531562956,
0.8935945188
],
[
0.7222351823,
-1.5806404487,
2.8712548613
],
[
-1.1521408265,
-3.6387777046,
1.7114376098
],
[
-0.6410092407,
-3.5117605692,
3.3992364954
],
[
-3.1494380885,
-2.5823270257,
2.5368396879
],
[
-2.2980299083,
-1.7828584704,
3.8460416001
],
[
-2.7321340466,
-0.1074436087,
1.7275604782
],
[
-0.523554341,
1.2455694944,
0.7115087398
],
[
0.5558207172,
-1.1266120525,
-0.9944593852
],
[
0.5504578214,
0.6613784282,
-1.466096565
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4535"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8532/MD_8459192979058478978238532.json
| null |
{"dipole-moment": 1.8247, "electronic-spatial-extent": 1186.6793, "enthalpy": -422.537831, "heat-capacity": 31.445, "homo-energy": -0.23687, "homo-lumo-gap": 0.24498, "internal-energy-298K": -422.538775, "lumo-energy": 0.00811, "polarizability": 78.33, "zpve": 0.157916, "hash": "8459192979058478978238532493679791411605138067274279022856956317628720919202667295985684229832645127849986597428003843974171736259771436009568772488529253", "id": "MD_8459192979058478978238532"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3329101179827656162781613
|
3329101179827656162781613228607083191062175258736225205771792767292773159420017692970345760481209835439515678441243476250555765531790730437067095505672656
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.481656
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7971326723924805017708638
|
7971326723924805017708638908188661602277686400106156506381778719307478476000981853090498877948394299242421702558734050755486490098385361586973888440180836
|
5352537911584348760250643574992533465621132815921774524675955704637235862603195279073842991056636481158510515588903902164413225715720502995309987522403757
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0070923953,
-0.6752546499,
0.0835900535
],
[
-0.1245361792,
-0.3095186012,
0.0460751239
],
[
-1.2560240919,
-1.0807654814,
-0.0298291865
],
[
-2.1155650386,
0.1061164686,
-0.0418799519
],
[
-0.877566385,
1.0257842721,
0.047411408
],
[
-0.7175104346,
1.8927345151,
1.3262026057
],
[
0.014402736,
3.1661760435,
0.8675792535
],
[
-0.5216852417,
3.3870935179,
-0.5535517539
],
[
-0.5408828387,
1.964939664,
-1.142709302
],
[
-2.691224143,
0.1538681669,
-0.9692974438
],
[
-2.7807805654,
0.1057758745,
0.8250518594
],
[
-1.7137682242,
2.151071906,
1.7034250742
],
[
-0.1955328432,
1.3621393525,
2.1266717611
],
[
-0.1571777534,
4.0134534156,
1.5369730582
],
[
1.0950184033,
2.9853529012,
0.8333667727
],
[
-1.539022316,
3.7956448889,
-0.5103067976
],
[
0.0834444043,
4.0787977736,
-1.1456162084
],
[
-1.239563149,
1.845383933,
-1.9750289664
],
[
0.4566463551,
1.7089052892,
-1.5163652497
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0689"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0985/MD_4291877987903171799630985.json
| null |
{"dipole-moment": 4.1156, "electronic-spatial-extent": 1128.5697, "enthalpy": -422.592352, "heat-capacity": 29.963, "homo-energy": -0.26622, "homo-lumo-gap": 0.28071, "internal-energy-298K": -422.593297, "lumo-energy": 0.01449, "polarizability": 74.33, "zpve": 0.158978, "hash": "4291877987903171799630985568541221937786884773032239706236004325017248652020191933388357147526036265122539255144742273526291198855387712739092784373007448", "id": "MD_4291877987903171799630985"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3330024468743966688382831
|
3330024468743966688382831406258045041654584606061811887061672114342739918195746215799153133092644186401327323632607839168306116520874263281320551547991857
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.536876
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1009357426198548582714034
|
10093574261985485827140343874382748780899857882538481569149460539042043695659751385463390593575612781132057889694884436941687271687586318769165043924492869
|
5436795617297702056445110218651047896510742933653739404095333126049244649802449558263385607260570509055741096697957996870731568827364244446279874804036321
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5267926845,
-0.3762921604,
0.0055200128
],
[
0.1480812964,
-0.0762765468,
0.0065677415
],
[
-0.2883755329,
0.5860268768,
1.1654478066
],
[
-1.7825136121,
0.9192833738,
1.1554946183
],
[
-1.5596834144,
2.1871559854,
0.2752077621
],
[
-2.2821215126,
3.0869047365,
1.1694627961
],
[
-1.5654887155,
2.1723371171,
2.052514881
],
[
-0.2697092512,
2.1378581375,
1.1719787167
],
[
0.8552105714,
3.1314556218,
1.1898365506
],
[
1.8057087241,
-0.9967243408,
0.8714335666
],
[
1.7360824464,
-0.9357211081,
-0.909395103
],
[
2.1512615125,
0.5288594568,
0.016610032
],
[
0.1029868638,
0.0939990946,
2.0694170124
],
[
-2.6448010462,
0.2550025723,
1.1467245665
],
[
-1.6625734574,
2.3209623524,
-0.7997777625
],
[
-1.6760735145,
2.2875172839,
3.1303380121
],
[
1.4923511219,
2.999225382,
2.0711215043
],
[
1.4863664983,
3.0371164061,
0.300076132
],
[
0.4490075873,
4.1484925792,
1.2111206839
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5474"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2874/MD_1708204373292903366612874.json
| null |
{"dipole-moment": 2.4247, "electronic-spatial-extent": 1129.8346, "enthalpy": -422.447331, "heat-capacity": 31.889, "homo-energy": -0.22748, "homo-lumo-gap": 0.30901999999999996, "internal-energy-298K": -422.448275, "lumo-energy": 0.08154, "polarizability": 75.58, "zpve": 0.155077, "hash": "170820437329290336661287482601877708837119996382115356544989209453374845575075587447541130760131769434103360951389606537165115687484482181573152547072072", "id": "MD_1708204373292903366612874"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3347575171324668752397600
|
334757517132466875239760070942223065166655382013738296579961651491836701027939067176144689609979577250141710255398850738979883350399338111477023039984344
| 2025-04-16T17:44:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.33036
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5865064424573250030172718
|
5865064424573250030172718087623861621172322281246720079476227491310939371334576946396827615102844745985240152281009048914227510334139902741363164915140269
|
3059120495344108962397382260648117064133683894626065856270196655095482070113662742545840169610885492388617169042966264230414161297978271997245772070360693
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2051806891,
0.0713545319,
-0.0662854124
],
[
1.3121903553,
0.0154008462,
0.0083146703
],
[
2.1995041795,
1.2730847161,
-0.2845463937
],
[
1.9118114897,
1.0750321977,
-1.8119397898
],
[
2.177309538,
-0.3512731999,
-1.2575951479
],
[
2.1374723709,
-1.4911411525,
-2.0312570114
],
[
3.3559727254,
0.2861629902,
-0.4891005788
],
[
4.4988506435,
-0.1805959126,
0.2784292054
],
[
4.6468627185,
0.5608643663,
-0.9616824348
],
[
-0.6162414107,
0.5363470803,
0.8361479378
],
[
-0.5801167345,
0.6305020174,
-0.9261359036
],
[
-0.6166894867,
-0.9420411759,
-0.1291308926
],
[
1.6219159546,
-0.5248389345,
0.9117715504
],
[
2.2184316071,
2.2082440621,
0.2686171083
],
[
0.9025227911,
1.2915358438,
-2.1593798937
],
[
2.6643176328,
1.4678901488,
-2.4973292681
],
[
2.3791966736,
-2.2454652856,
-1.4826477562
],
[
4.8185778315,
0.3517077799,
1.1730797997
],
[
4.8146410296,
-1.2222809797,
0.225619101
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3015"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2306/MD_1117581962243274303042306.json
| null |
{"dipole-moment": 2.6909, "electronic-spatial-extent": 1091.0999, "enthalpy": -422.476937, "heat-capacity": 33.098, "homo-energy": -0.24118, "homo-lumo-gap": 0.30867, "internal-energy-298K": -422.477881, "lumo-energy": 0.06749, "polarizability": 76.0, "zpve": 0.155659, "hash": "11175819622432743030423065759187578862671220635033538165798694112257993412958760515212657852493610682346407963412715781605994847352396604794622460399892195", "id": "MD_1117581962243274303042306"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3348261485551447656912012
|
334826148555144765691201265604236103065364379253511913073231650450830847842986684297260839248056402318129288944600963638834405875471723720915570833469402
| 2025-04-16T18:22:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.131808
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1257760578781368695948580
|
12577605787813686959485804692840513391198065858145166813765059356319637368931208554385507435590930139050350895235652439300667139923908818180007218158025675
|
11759019864700428323537005429099898683867996459093857274763601019356180058224664099942692255060549172461905573426246736538614317693488113900439138956061046
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.1147508263,
-0.8948042062,
-1.4441208776
],
[
2.0677774241,
-0.7456254408,
0.0772423023
],
[
1.2543861192,
0.4218944104,
0.706111456
],
[
1.9704633496,
1.6278371953,
0.0613012978
],
[
3.2708908888,
1.3232360415,
0.8245586438
],
[
2.7818198711,
1.5918382032,
2.1495133489
],
[
1.9289482171,
0.4620191743,
2.187306257
],
[
2.8770171261,
-0.5911107054,
2.1720439923
],
[
3.3388994512,
-0.3108607661,
0.8416152883
],
[
2.6195260022,
-1.8307961102,
-1.7052837095
],
[
1.1045750356,
-0.9393219422,
-1.865601664
],
[
2.6520203833,
-0.0912553608,
-1.9529887275
],
[
1.7589703042,
-1.7029698931,
0.5033378503
],
[
0.1672802093,
0.3735071946,
0.6727292296
],
[
2.0083862654,
1.5787345978,
-1.0258555352
],
[
1.5898884558,
2.603707611,
0.364213076
],
[
4.1855957308,
1.8751995876,
0.6213896279
],
[
1.3033826927,
0.4441170456,
3.0761872198
],
[
4.2969536372,
-0.7880573265,
0.6449196839
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3273"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8612/MD_1248849832676800955098612.json
| null |
{"dipole-moment": 2.3073, "electronic-spatial-extent": 915.908, "enthalpy": -422.547146, "heat-capacity": 27.481, "homo-energy": -0.25205, "homo-lumo-gap": 0.33858, "internal-energy-298K": -422.54809, "lumo-energy": 0.08653, "polarizability": 72.49, "zpve": 0.160634, "hash": "1248849832676800955098612970859260058622134615052516266583815952567401942685423080663056038012819261594581659317976098795447850651105451825355822566638543", "id": "MD_1248849832676800955098612"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3349300539673072966640104
|
3349300539673072966640104174192654021789968071904316561005453289963252795112438110826526463706090306291723153782151373057732469821792157305008712973550254
| 2025-04-16T17:44:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.385273
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4907135750020640479218296
|
490713575002064047921829672761859724066746021001646846428883849293091832428322422460561223678856134179531234394974374651112630897409291872094953621823357
|
4658378831246809764528808351817107274531728718400077762438109283353512260925363542733948095508581690909321982801551810143700167367837790507564772203497118
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.7129040428,
-0.8277642111,
-0.9219955329
],
[
-3.5375914561,
0.0894606939,
-1.2585740649
],
[
-3.9938532208,
1.3302587937,
-1.7850810404
],
[
-2.5807177186,
0.3285802541,
-0.0650241456
],
[
-1.3927486745,
1.2468930232,
-0.4229650758
],
[
-0.1261627244,
0.4266553701,
-0.1384185282
],
[
1.0139915394,
0.7940615416,
-0.2993592387
],
[
-0.5766317735,
-0.8888278385,
0.3793588372
],
[
-1.912074157,
-0.9346358796,
0.4343134523
],
[
-5.2902808193,
-0.4290161507,
-0.0779736021
],
[
-5.3797550712,
-0.9039731203,
-1.7846595965
],
[
-4.3827169556,
-1.8360286718,
-0.6549610399
],
[
-2.9546939908,
-0.3541402298,
-2.0754365402
],
[
-4.5623922423,
1.74135468,
-1.123897906
],
[
-3.1875658332,
0.7608179094,
0.7456759251
],
[
-1.414142054,
1.5592468896,
-1.4701927023
],
[
-1.3676563289,
2.1636523627,
0.1730821818
],
[
0.1166440581,
-1.668011607,
0.6697557008
],
[
-2.4881191247,
-1.7816350395,
0.7917704964
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1302"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4265/MD_1218827739348564801514265.json
| null |
{"dipole-moment": 4.4289, "electronic-spatial-extent": 1358.3881, "enthalpy": -422.586863, "heat-capacity": 33.662, "homo-energy": -0.2363, "homo-lumo-gap": 0.1904, "internal-energy-298K": -422.587807, "lumo-energy": -0.0459, "polarizability": 78.77, "zpve": 0.156139, "hash": "12188277393485648015142659003132132729399960284522598072483642934279775665778229934739971710648420145947444893583481662291897703124976448052101912899865732", "id": "MD_1218827739348564801514265"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3351394044214045715021287
|
3351394044214045715021287799283673034870738580770625920592357373005812096020606711803923524060002993083467275821992986182032243593094782008645131251840500
| 2025-04-16T16:46:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.135999
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1283551828960278114294509
|
12835518289602781142945096480724474501156544792014765216872530985190128552979373402057672280929981657152991228117503916137565401087711669429038747045775237
|
3525265577274255863577941019455335661652284585219680891364817250132466201161267889993420812197732978779546526820915939891122876745801142874267258320284280
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1812127296,
4.3212626124,
1.0980081786
],
[
0.7217145302,
2.9299094683,
0.9146289095
],
[
1.3293380152,
2.4929298715,
-0.4220455179
],
[
1.1243244223,
0.9935959363,
-0.4322814413
],
[
0.469727132,
0.55883693,
0.650982361
],
[
0.0757249106,
-0.8505745812,
0.9750455251
],
[
0.2412275148,
-1.7531690732,
-0.1020590562
],
[
0.1933105116,
1.7136576104,
1.5635182087
],
[
1.3979541992,
2.3580742256,
2.0430686848
],
[
-0.2555399862,
4.4347610511,
2.0932517662
],
[
0.9803135214,
5.0635799285,
0.9919301485
],
[
-0.5851853514,
4.5449631267,
0.3485469056
],
[
0.8275466214,
2.9833833233,
-1.2669034048
],
[
2.389817208,
2.766832869,
-0.481874097
],
[
1.5125854527,
0.3513206265,
-1.2140455382
],
[
0.7015898782,
-1.2384255691,
1.7894947964
],
[
-0.9604034834,
-0.8623450645,
1.3579497714
],
[
-0.2794087059,
-1.4162784851,
-0.8392252639
],
[
-0.6372264803,
1.7136234234,
2.2656005434
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5374"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8522/MD_9528459834546784519808522.json
| null |
{"dipole-moment": 2.7405, "electronic-spatial-extent": 1326.9432, "enthalpy": -422.542206, "heat-capacity": 33.343, "homo-energy": -0.23785, "homo-lumo-gap": 0.24305000000000002, "internal-energy-298K": -422.54315, "lumo-energy": 0.0052, "polarizability": 76.96, "zpve": 0.155861, "hash": "9528459834546784519808522761531654938581814298793404403855071186240768980721041892602091439073050916451326722884363359221375810511009655757942882870036116", "id": "MD_9528459834546784519808522"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3354886454667554418902238
|
3354886454667554418902238839983573048618529213366253056046943208615478141169347241301762895574236156185182458926490672943073233770734553697244335212280681
| 2025-04-16T20:27:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.418008
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1564024058453613295505346
|
1564024058453613295505346156073330652777091617950643837784468706154421525965376390079273579300492112222943505723057554955107466231711417304601341832697271
|
3352910775073227770889657929973180376976354012086835338218702999522728146912216839565997994126107416589816352954525475969763197953032273791156315320851434
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4166073466,
-0.0991808478,
-0.2412243029
],
[
0.0276983673,
-0.1414714439,
0.0104207109
],
[
-0.396413258,
0.6154975052,
1.130061078
],
[
-1.9152852113,
0.7205885931,
1.0575446518
],
[
0.0361281074,
-0.0469592196,
2.4286332629
],
[
-0.1461826288,
0.7180352574,
3.6161468558
],
[
1.2014753015,
0.4233400278,
3.2098790566
],
[
1.9689575666,
-0.4646121076,
4.0401799852
],
[
2.6340296179,
-1.1981824382,
4.7215249604
],
[
2.0047448135,
-0.5811000207,
0.5519913076
],
[
1.5868139869,
-0.6368637016,
-1.1770073062
],
[
1.774375928,
0.9357663739,
-0.3581343947
],
[
0.0451552118,
1.6262308845,
1.0951868518
],
[
-2.2941955794,
1.2902299667,
1.9098229255
],
[
-2.2135163128,
1.2186676144,
0.1317886767
],
[
-2.3654772009,
-0.2768744032,
1.0715992243
],
[
-0.2375756295,
-1.0994958189,
2.5178414883
],
[
1.7426769356,
1.2903662994,
2.8312157395
],
[
3.2155856176,
-1.8484359408,
5.3275026585
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4775"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4735/MD_1629369720429268406484735.json
| null |
{"dipole-moment": 1.6174, "electronic-spatial-extent": 1448.75, "enthalpy": -422.475325, "heat-capacity": 36.37, "homo-energy": -0.25522, "homo-lumo-gap": 0.2712, "internal-energy-298K": -422.476269, "lumo-energy": 0.01598, "polarizability": 79.45, "zpve": 0.152807, "hash": "1629369720429268406484735194075314807828475889325288884455896215559768065796897875692493292903306066113955409260846685022867483865204142750493140122226985", "id": "MD_1629369720429268406484735"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3354838857259941118915780
|
3354838857259941118915780075514805281498071141643300970972559813423318568903934610398993810511392440698570641088112520183046110780311214231411211562489819
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.316628
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1223817101247991253657190
|
12238171012479912536571900081202795296682408348747813713453271052727170340360063476258135779076198004673415462451335349190722884214321141522003599937173805
|
2658670226428759996755574532255268409906985018765503828225008571100166645942388235073663104217594441156581835859631087398094235060663886173983837655867531
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4514910518,
-1.0911494202,
-0.1518872388
],
[
0.4250624753,
0.1135252448,
-0.1300575709
],
[
-0.2304809965,
0.9728076365,
-1.1898965344
],
[
-1.1473815393,
2.0530639525,
-0.5845177852
],
[
-0.4229248026,
2.9321592757,
0.284378635
],
[
0.0214622097,
4.0703431281,
-0.4585416455
],
[
-0.9978387796,
4.2602252658,
-1.5639741429
],
[
-2.4427744803,
4.1958280283,
-1.143072871
],
[
-1.7545092021,
2.9538743605,
-1.6475319518
],
[
0.8953280978,
0.687513648,
0.6968652158
],
[
0.5649407258,
1.4703392379,
-1.7627196294
],
[
-0.7843851613,
0.3231421636,
-1.8743867672
],
[
-1.9086439508,
1.5735497618,
0.0431954218
],
[
0.084013251,
4.905062741,
0.2475721393
],
[
1.0239792261,
3.9070240426,
-0.8839033394
],
[
-0.7132279232,
4.8141572204,
-2.4503362063
],
[
-2.672786856,
4.2603768095,
-0.0837944416
],
[
-3.1741361624,
4.6576172989,
-1.7965535713
],
[
-2.0467190434,
2.5179852744,
-2.5953256864
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0946"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3870/MD_3446693771380353884403870.json
| null |
{"dipole-moment": 3.7359, "electronic-spatial-extent": 1352.4891, "enthalpy": -422.548776, "heat-capacity": 30.95, "homo-energy": -0.2425, "homo-lumo-gap": 0.22377, "internal-energy-298K": -422.54972, "lumo-energy": -0.01873, "polarizability": 75.69, "zpve": 0.156945, "hash": "344669377138035388440387054425713349261297322747455938229059063557943069132259268509566314210448501780387671149317159532499924682113631190519411796603865", "id": "MD_3446693771380353884403870"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3358507769117717923788269
|
3358507769117717923788269209793654943050507038744096444466966680492941043068753908258524779042170098024848200146125242622365564068324369635297720045749494
| 2025-04-16T20:35:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.966907
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2066086555123474445626925
|
206608655512347444562692546112887809248806628589890491012234126908488854749432799267845278239620661310461995211121532142202585386521583069808012375370149
|
7671945999597711874804444002653954741035049255639317795982289365564786284108019442529854563626266481321438145258270502462929342199431401337991036378480945
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.298554558,
-0.4060131806,
-0.8844507275
],
[
1.113447427,
0.5444004695,
-0.8068308233
],
[
0.8921274561,
1.3520776283,
0.4690679385
],
[
1.9535482569,
1.6432291242,
1.5259801393
],
[
3.1950481269,
0.9873709562,
1.3516315719
],
[
3.1511923023,
-0.4152470812,
1.5144166158
],
[
2.2563319017,
-1.1201885743,
0.4855337789
],
[
0.8820911387,
-1.0997026868,
0.9026775216
],
[
0.2502562202,
-0.000301707,
0.2991723725
],
[
2.1322971452,
-1.1171495955,
-1.7000701699
],
[
3.2571269021,
0.0907263743,
-1.0459335524
],
[
0.6918789665,
0.917361667,
-1.7329558951
],
[
0.2051043705,
2.1854990948,
0.3373480477
],
[
2.1935395611,
2.7106434075,
1.5008626919
],
[
1.5436915852,
1.4173811395,
2.524964294
],
[
4.1853715566,
-0.7559554686,
1.3939582232
],
[
2.8077449589,
-0.6883345759,
2.5244358386
],
[
2.5485941145,
-2.1741558112,
0.4314690439
],
[
-0.8248633983,
-0.1250573303,
0.2460685703
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0142"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3246/MD_7599075986227303104343246.json
| null |
{"dipole-moment": 0.9162, "electronic-spatial-extent": 897.6558, "enthalpy": -422.540967, "heat-capacity": 27.512, "homo-energy": -0.23036, "homo-lumo-gap": 0.30806, "internal-energy-298K": -422.541911, "lumo-energy": 0.0777, "polarizability": 73.3, "zpve": 0.160943, "hash": "7599075986227303104343246921921086568812932649599942854355694452074498316930562264182066755863162622941110927590853726198241721912851090077434040807819906", "id": "MD_7599075986227303104343246"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3370188292403860647826080
|
3370188292403860647826080369245305293567566099066390102975805466165571577867507431036767551945370701042772898713296540500908569035060383806712477172694475
| 2025-04-16T16:55:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.275311
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5716025992343053596053511
|
5716025992343053596053511467063628295055530912355520734028495589776492991033151304590336890386425705417057139722880107672666159492971370424135160968993030
|
3054011939019831908961992257487420703114078664613461713521213114932883886188975083102117504925972491545790792805981873081063597220014429014679166821773479
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.973069413,
1.3771372545,
0.6231585871
],
[
1.6934496115,
0.2411620871,
-0.0429226722
],
[
3.1772506123,
0.2535274974,
-0.4177120475
],
[
3.3188582033,
-1.15971307,
-0.1010413467
],
[
1.9571732214,
-1.2034352318,
0.316075557
],
[
1.0402119534,
-0.887269434,
-0.8396446439
],
[
-0.4168603377,
-1.1270936205,
-0.6424144785
],
[
-1.2197434322,
-1.8802832589,
-1.6135481574
],
[
-1.3180120565,
-0.4574014639,
-1.5369111753
],
[
1.5489583581,
1.7650946621,
1.4707046705
],
[
0.8125341831,
2.2025877394,
-0.0802359631
],
[
-0.0094228138,
1.0771285768,
0.995861563
],
[
3.4427135078,
0.4784993339,
-1.4577149951
],
[
3.7887022795,
0.8594304112,
0.261676825
],
[
1.6999241419,
-1.8241988828,
1.1680732655
],
[
1.4077263259,
-1.0970055262,
-1.8429063473
],
[
-0.7588732297,
-1.131808106,
0.3941009686
],
[
-0.7424542533,
-2.2686631476,
-2.5126220409
],
[
-2.0987340882,
-2.4319030106,
-1.2818246887
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2376"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2048/MD_1061957970094811914072048.json
| null |
{"dipole-moment": 0.9205, "electronic-spatial-extent": 1265.6289, "enthalpy": -422.47374, "heat-capacity": 31.915, "homo-energy": -0.23287, "homo-lumo-gap": 0.30454, "internal-energy-298K": -422.474685, "lumo-energy": 0.07167, "polarizability": 76.47, "zpve": 0.155667, "hash": "10619579700948119140720483052389426652015651202723432813909517701486438016022738917556828487315659904156766995652353260011566339570371757760653820960492966", "id": "MD_1061957970094811914072048"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3370011669151453241301555
|
3370011669151453241301555745820582630539581125219401364725281439015086455272673674031994936713369870795940441593965204628871913221945551146530269531905933
| 2025-04-16T21:13:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.546673
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1550665048718568387511470
|
1550665048718568387511470534261874570365611188678577078081179837424020686635030593409642480099815948089868296145452062679485666535506476864233435154873553
|
6591978415469444116004908075652223992006569158580988102866245040466500386332417084796475845108762841894762453480664999698837981378502436294694511379359869
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1114659593,
1.2504030725,
0.2336457835
],
[
-0.1028253385,
0.3974168589,
0.0924074164
],
[
-0.3228659864,
-0.8822580906,
0.4063291513
],
[
-1.8183771062,
-1.1041780503,
0.1835643503
],
[
-2.3747322643,
-2.4887130764,
0.0162039937
],
[
-2.4925757452,
-0.418885644,
1.2859506937
],
[
-2.3286209917,
0.967064381,
0.987928849
],
[
-1.480951274,
0.9111835367,
-0.3242051023
],
[
-2.0839027792,
-0.2481741418,
-0.9153105629
],
[
0.936511779,
2.0827497216,
0.9276248278
],
[
1.9621334203,
0.6755161569,
0.6088058549
],
[
1.3972430781,
1.6995983026,
-0.725838854
],
[
0.3539564532,
-1.5955572986,
0.8575115533
],
[
-2.2104161554,
-3.067329624,
0.9285517758
],
[
-3.4480204795,
-2.4346428681,
-0.1778622375
],
[
-1.8808093415,
-2.9940198785,
-0.8172114395
],
[
-3.3060862995,
1.4260593231,
0.8038978233
],
[
-1.8244371765,
1.488370446,
1.8092952422
],
[
-1.5394979821,
1.7776440831,
-0.981363369
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2542"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6322/MD_1298546469168304069786322.json
| null |
{"dipole-moment": 1.8405, "electronic-spatial-extent": 1049.5553, "enthalpy": -422.559259, "heat-capacity": 31.823, "homo-energy": -0.23241, "homo-lumo-gap": 0.24342, "internal-energy-298K": -422.560203, "lumo-energy": 0.01101, "polarizability": 75.99, "zpve": 0.156683, "hash": "1298546469168304069786322261968447668078384279401360800956505258000608770973454920249134566472043300619595401964712833861133681214937982093898853039170619", "id": "MD_1298546469168304069786322"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3371242604136544295737585
|
3371242604136544295737585395907055026449502536417362893004608824203439986852558858566844969018662584635402039188709269325562344700361765468270688298601233
| 2025-04-16T19:03:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.683346
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4312533567203224927983200
|
4312533567203224927983200676276488173099021524210279735334396035390990072852784261101410383925428749303719852766176428155054888905597043351487285586492589
|
8391567907766810789784747539317514349824270607711550475639109774681478591820785048662361908921234660822092097022778476457437249908767768973514650598992018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2543581843,
0.3828246137,
-0.9486522496
],
[
1.2842763939,
1.5157039241,
0.1498415798
],
[
-0.263876906,
1.4398313743,
0.1596142119
],
[
0.2676514649,
-0.0395207477,
0.1570785176
],
[
-0.4568964108,
-1.2025708624,
0.3366430052
],
[
-0.898059963,
-1.2390958277,
1.6973122909
],
[
0.1194748004,
-1.0530367133,
2.6419826868
],
[
0.7311390737,
0.2516028092,
2.5910383763
],
[
1.3360332358,
0.3565258666,
1.1991288679
],
[
0.8357742019,
0.6660377606,
-1.9176078983
],
[
2.1584384908,
-0.2220351873,
-1.0520067647
],
[
1.8921266636,
2.4169803516,
0.118671923
],
[
-0.7798294929,
1.8125334172,
1.0439691831
],
[
-0.770003999,
1.7646585037,
-0.7524361695
],
[
-1.6873772939,
-0.4794256187,
1.8333438589
],
[
-1.3011488631,
-2.2396161953,
1.8589519879
],
[
-0.0164641787,
1.0249628361,
2.8116845493
],
[
1.4742805981,
0.2594932738,
3.3915406607
],
[
2.2437280099,
-0.2521835986,
1.1446716727
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0167"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6300/MD_2975759287134452945316300.json
| null |
{"dipole-moment": 1.6932, "electronic-spatial-extent": 965.1908, "enthalpy": -422.493907, "heat-capacity": 27.862, "homo-energy": -0.25554, "homo-lumo-gap": 0.34436, "internal-energy-298K": -422.494851, "lumo-energy": 0.08882, "polarizability": 74.53, "zpve": 0.160341, "hash": "2975759287134452945316300203549131009160106661200072115732202693704823302483149673327229186823238937334465562198484817777802525970881210066514947497388704", "id": "MD_2975759287134452945316300"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3373488991918822579089019
|
3373488991918822579089019765689476527027626900401748183945764644126705872065018725293501150940970304866258779207813716942271227201736195126417536826865321
| 2025-04-16T16:09:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.556342
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5989323207125635348291373
|
598932320712563534829137327013327096397525607916023331955306116377050381084924360176366693537152437619564282482334807428183552384480812768409706056448079
|
11292871740918489050568145454814492596311120067245008617523697275627556390087234583769109068121860986706059592157282547890333220358390268782513161177009201
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.324128185,
-1.1155550928,
-0.5277303486
],
[
1.4650451877,
-0.2045265045,
-0.093360887
],
[
2.2734193197,
-0.8143348209,
1.0585239339
],
[
0.9059181283,
1.0505188384,
0.3355363795
],
[
1.6988961973,
2.1058963821,
-0.1685538517
],
[
2.8462875589,
1.5343137472,
-0.7579918239
],
[
2.4308632483,
0.2534371248,
-1.2306078338
],
[
1.8302278987,
0.3335338399,
-2.5640745059
],
[
1.3583157559,
0.4150952033,
-3.6665422289
],
[
-0.3222519613,
-1.3286656666,
0.3282592041
],
[
-0.2731894286,
-0.6421503694,
-1.3083447873
],
[
0.7097382087,
-2.065781487,
-0.910031414
],
[
1.6384482787,
-0.9054907873,
1.9437216748
],
[
2.6459462045,
-1.8100790113,
0.7960205951
],
[
3.1254031287,
-0.176286819,
1.3083474196
],
[
1.1153574775,
2.6758405804,
-0.9092050386
],
[
2.0323983154,
2.7685912965,
0.6385824213
],
[
3.3246915938,
-0.3757966195,
-1.267526755
],
[
0.9446486027,
0.4839461457,
-4.6425768138
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1590"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8436/MD_7184378584308094837458436.json
| null |
{"dipole-moment": 1.0538, "electronic-spatial-extent": 1087.9239, "enthalpy": -422.519419, "heat-capacity": 35.013, "homo-energy": -0.2499, "homo-lumo-gap": 0.27985, "internal-energy-298K": -422.520364, "lumo-energy": 0.02995, "polarizability": 76.41, "zpve": 0.154437, "hash": "7184378584308094837458436501142757319604889513985526433177876157883074695874499648378518608783880357549040648972387207293923104212612812456678002025981967", "id": "MD_7184378584308094837458436"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3375007992586837268980238
|
3375007992586837268980238841209044421047671621832019384107250859620772302252445933176034882228773352742612361056126660050550331770608378940791806952627031
| 2025-04-16T15:43:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.86052
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7901090009983084384174752
|
7901090009983084384174752736412396418735139310437328241599436698714735979065775101099517347175002334946313786732336068398493058173855788133480238309317641
|
13323353117990174492411734921240452077355188658322960778004775302365189496108705028052004592049962696126652651568783353571407119646500511992410505542230500
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.8914543896,
-1.6059179487,
-0.0389832451
],
[
-2.5464407307,
-0.9375796676,
-0.2673020711
],
[
-2.5341297455,
0.5591212782,
0.025442812
],
[
-1.1221442379,
1.067154838,
0.0033621272
],
[
-0.0845747307,
0.2630776846,
0.2622608313
],
[
1.3525494103,
0.69809286,
0.2625663991
],
[
-0.3343199935,
-1.1449598078,
0.689815707
],
[
0.5198801678,
-1.8387249721,
1.1817433089
],
[
-1.596640269,
-1.6303100676,
0.5706289785
],
[
-4.2121816776,
-1.4792018352,
0.9993337227
],
[
-4.6488693982,
-1.1665069726,
-0.6951794265
],
[
-3.8255728901,
-2.6759531181,
-0.2503177488
],
[
-2.2307361697,
-1.0868654268,
-1.3099578525
],
[
-3.1447014498,
1.0775512208,
-0.7224297543
],
[
-3.0009204153,
0.7618823667,
1.0008733803
],
[
-0.9540936223,
2.1194822994,
-0.2138159862
],
[
1.8052441579,
0.5321265536,
1.2445494814
],
[
1.939753186,
0.1083815025,
-0.4493777449
],
[
1.4420805378,
1.7550315325,
-0.000499839
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4299"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3524/MD_1376744645742494974913524.json
| null |
{"dipole-moment": 4.4129, "electronic-spatial-extent": 1244.1278, "enthalpy": -422.605489, "heat-capacity": 33.128, "homo-energy": -0.25989, "homo-lumo-gap": 0.22265000000000001, "internal-energy-298K": -422.606433, "lumo-energy": -0.03724, "polarizability": 79.27, "zpve": 0.156632, "hash": "1376744645742494974913524799322704804839752859050109470960421846733506803201223198398156786993920082722244735568364540685299977282184457776102683692500925", "id": "MD_1376744645742494974913524"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3356434339076138868792122
|
3356434339076138868792122682504925704354916934062245118449741696817620485157336784927385350097746342080188942344791730733132023525582149941131050825829075
| 2025-04-16T17:19:33
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.571761
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1046099287943501185919867
|
10460992879435011859198679137355721171184011225549435132724231330577909941426518219790164409342763100725125478502145372743197533378094191696646720684597760
|
10053522998845186509689325941275724748582912123938490806485013897062035340223420950177392734882642042950122837889638824705768219501070408762954314019831876
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1421815481,
3.2466907358,
1.5022559826
],
[
-2.5532036411,
2.9787165099,
1.6207940139
],
[
-2.3414294921,
1.5581423254,
1.5027522294
],
[
-0.812192185,
1.742124192,
1.3465298963
],
[
-0.2116283178,
1.3154607196,
0.0288553428
],
[
1.3374585743,
1.3135027029,
-0.1375968116
],
[
1.2048093654,
0.3118044897,
-1.3078146646
],
[
0.3055715862,
-0.1449713027,
-0.1360067935
],
[
1.4189197684,
0.1625384915,
0.7948393061
],
[
-0.9147560295,
3.874477767,
0.6294877238
],
[
-0.7387593635,
3.7321952439,
2.3996705295
],
[
-2.666703292,
1.0176759109,
2.4004774682
],
[
-2.8594980503,
1.1362541873,
0.6302981458
],
[
-0.2255505656,
1.3258067462,
2.165373701
],
[
-0.7711443546,
1.7104206241,
-0.8270353799
],
[
2.052227701,
2.1247727959,
0.0051582049
],
[
0.7252559535,
0.6501105446,
-2.2296436601
],
[
2.0833299118,
-0.3099552875,
-1.4799787652
],
[
-0.2214854707,
-1.0887551763,
0.0086102505
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0360"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2575/MD_8251092515139090343052575.json
| null |
{"dipole-moment": 1.8253, "electronic-spatial-extent": 1284.9124, "enthalpy": -422.44869, "heat-capacity": 29.009, "homo-energy": -0.24085, "homo-lumo-gap": 0.32287, "internal-energy-298K": -422.449634, "lumo-energy": 0.08202, "polarizability": 75.46, "zpve": 0.157472, "hash": "8251092515139090343052575686011373434289906854318671947225121657345191730481614164900388126381188340901663233862191825522766232355600227367449597859340584", "id": "MD_8251092515139090343052575"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3364029965526002708737874
|
3364029965526002708737874106155030781540297765667324393527421889900339286730820125801380100999199398970634108969453108604905462005603420089641069594212548
| 2025-04-16T22:03:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.885872
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1299026530666660614263925
|
12990265306666606142639252324024167134821949617224947759237898677176066873268464200758805999226560900017528832259658039315553657025030251467101626247882132
|
11488185415978421627490491174176470759990165269973211675111030205791673325524143079302106405612080794095262693688046791059336570778216542628931525620296911
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0199951409,
1.0963055612,
0.1583583289
],
[
0.9146792044,
-0.413265985,
0.0825308785
],
[
1.833391642,
-1.244729502,
0.9075671475
],
[
1.4336019356,
-2.7315935533,
0.8564349731
],
[
2.3849802749,
-3.6223267482,
1.3924192142
],
[
1.5518597195,
-2.7092484847,
-0.6925975627
],
[
1.9714649871,
-1.2372801824,
-0.6463571452
],
[
3.0548245721,
-0.6710129616,
-1.4544411785
],
[
3.6175504543,
-1.2718996133,
-2.3421012073
],
[
0.381932589,
1.4752380259,
0.9633793117
],
[
2.0411944264,
1.4272655864,
0.3672179159
],
[
0.6973744355,
1.5681310086,
-0.7750569074
],
[
-0.1060949353,
-0.7740824967,
-0.0491584583
],
[
2.5171166307,
-0.8056184358,
1.6265025218
],
[
0.4288648072,
-2.9355403379,
1.2555620389
],
[
2.348990662,
-3.5589761059,
2.3526319647
],
[
2.370966803,
-3.3535707241,
-1.0137596176
],
[
0.6509832964,
-2.9433580428,
-1.2664457473
],
[
3.3516115844,
0.3692647116,
-1.195418101
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2773"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3909/MD_6613241158115787867213909.json
| null |
{"dipole-moment": 4.5576, "electronic-spatial-extent": 1230.5403, "enthalpy": -422.532521, "heat-capacity": 33.85, "homo-energy": -0.24129, "homo-lumo-gap": 0.22317, "internal-energy-298K": -422.533465, "lumo-energy": -0.01812, "polarizability": 78.38, "zpve": 0.155335, "hash": "6613241158115787867213909611184313956020911201431383583017678292771372912455666779653367336781640127648851980493059952923908875279278955428780509895498001", "id": "MD_6613241158115787867213909"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3382223146515426151743839
|
3382223146515426151743839272562217273044184793732793044692532143218375109622080482283371034562321443774961661290343815580884492159873327950861876579780490
| 2025-04-17T17:45:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.32198
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1023816820861090233930637
|
10238168208610902339306373567889109729826695859557243403527978385079708783327657897864475586591469730761296617806095088438936779987502117455393874778986086
|
646564935537750948252749852926678619481029447828937857730641730892448894519802498882730893648758407008938641305424562971270079530356714837892296069318217
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.4639115256,
-1.0473958212,
1.1485380644
],
[
1.7398958716,
-0.5426371374,
-0.1068900209
],
[
2.4348914134,
-0.9309758633,
-1.3924569926
],
[
2.1963790316,
-2.2592193126,
-2.0439165294
],
[
1.7478783975,
-0.9815771257,
-2.7388541889
],
[
2.7215562673,
-0.4549275286,
-3.7415964924
],
[
2.5578567573,
-0.2242791855,
-4.9039089399
],
[
3.9291613577,
-0.2544517561,
-3.1226687345
],
[
3.8072765557,
-0.3348206526,
-1.6948709279
],
[
2.5533441306,
-2.1384759117,
1.1398249135
],
[
3.4740769054,
-0.6309759088,
1.2246224111
],
[
1.920949014,
-0.7599491183,
2.0534982304
],
[
0.7178489346,
-0.9389727767,
-0.1240829673
],
[
1.6454255383,
0.5503047283,
-0.0636194563
],
[
3.0298526008,
-2.8117298222,
-2.4666662764
],
[
1.4019992002,
-2.8770899817,
-1.6392250443
],
[
0.6956565263,
-0.7898825775,
-2.899652427
],
[
4.6383678047,
-0.9399573808,
-1.3199557619
],
[
3.8960868372,
0.6775293823,
-1.2810924995
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5072"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2851/MD_4060565150497821530792851.json
| null |
{"dipole-moment": 4.8179, "electronic-spatial-extent": 1245.4705, "enthalpy": -422.586426, "heat-capacity": 31.633, "homo-energy": -0.25895, "homo-lumo-gap": 0.27132, "internal-energy-298K": -422.58737, "lumo-energy": 0.01237, "polarizability": 75.37, "zpve": 0.157617, "hash": "4060565150497821530792851338254221313216969168772757775950399964891491648885363770949325727018039016843885542358643548093462856574328960369325258392361528", "id": "MD_4060565150497821530792851"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3381105315865901436367538
|
3381105315865901436367538140887976236477481608130245442647634450556233435498284598598897051224623892107999343091792241769005532231172521564827166489748603
| 2025-04-16T18:15:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.97293
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7489922059299497426050759
|
7489922059299497426050759231548572460091593097263231372392043541400714377521917021958836954115906467336203268056299061350949397456244643055799055103670353
|
11030034051472997606597088354087057352634055265174346549441005344837893342029439281580490547238947531492414646573836815887348662154931830203093376648183529
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2514406472,
0.1374310133,
-0.3719737557
],
[
1.0467412628,
-0.5603937744,
0.7120144272
],
[
2.4749038725,
-0.4646703881,
0.5072312031
],
[
2.6073695495,
-1.8839970893,
0.3113322107
],
[
1.1236733904,
-2.1250921466,
0.7019324562
],
[
0.9637809891,
-2.7336910529,
2.1075554827
],
[
1.3592291916,
-4.0866018266,
2.1575273241
],
[
0.3042096754,
-2.8506428871,
-0.2502041628
],
[
-0.376128284,
-3.4986386839,
-1.0028790494
],
[
-0.822859871,
0.019372883,
-0.196289897
],
[
0.4874731151,
1.2058806608,
-0.367632725
],
[
0.4861667218,
-0.2673239212,
-1.3599277837
],
[
0.7712595759,
-0.1627712588,
1.6989922188
],
[
2.8562352885,
-2.1369021411,
-0.7253798604
],
[
3.3389424979,
-2.3405730338,
0.9863907818
],
[
1.6162419649,
-2.1943861976,
2.8016205699
],
[
-0.0765828609,
-2.595088191,
2.4417082138
],
[
0.8161806795,
-4.5659519866,
1.5200669237
],
[
-0.9736911962,
-4.048665368,
-1.687674608
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4929"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4672/MD_7540928271051076967124672.json
| null |
{"dipole-moment": 2.156, "electronic-spatial-extent": 1183.9346, "enthalpy": -422.497157, "heat-capacity": 35.766, "homo-energy": -0.25279, "homo-lumo-gap": 0.28237, "internal-energy-298K": -422.498101, "lumo-energy": 0.02958, "polarizability": 77.08, "zpve": 0.154364, "hash": "7540928271051076967124672415497767944949635350181247674357477438631877951994475156503752794547221582816021069328762473437993748143813011719549308258345859", "id": "MD_7540928271051076967124672"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3383256233530761540743334
|
3383256233530761540743334304557050881935582543668241488032431482466110582670570174294284119684968424546534439413523567785862342014776866117783769472513741
| 2025-04-16T18:42:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.683882
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1075557883696717597765532
|
10755578836967175977655320185504158919192734436354313111240039659107402945625028791625782476725370454172490084016874801437862109815616117163112839386173968
|
2889021706267073832486880946869199639735451525334036905230604890527387748189747315171625076651720232983317746762365794600053943835024535322157774999800504
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4048351548,
0.1063839917,
-0.2976077258
],
[
0.0699315916,
-0.1696247257,
0.0683152779
],
[
-0.395235292,
0.5981066675,
1.1476020291
],
[
-1.9394357644,
0.514406592,
1.315969731
],
[
-1.7165524225,
0.1007241384,
2.7828743795
],
[
-2.4338655577,
-0.0629243851,
3.730871187
],
[
-0.2334042964,
0.0185248595,
2.5755518919
],
[
0.838847011,
0.1844985898,
3.6245428389
],
[
0.607137599,
-1.1620483628,
3.0192707948
],
[
2.1185622224,
-0.1218635659,
0.5075909475
],
[
1.6395635969,
-0.5225831979,
-1.159531419
],
[
1.5352289484,
1.1620941676,
-0.5813539592
],
[
-0.0282316433,
1.6314593646,
1.0689745242
],
[
-2.5183154141,
1.4245846442,
1.1456484879
],
[
-2.3591970254,
-0.2996254756,
0.7170595361
],
[
1.7285583861,
0.7360504048,
3.3384506044
],
[
0.4953130835,
0.3599565077,
4.6390100819
],
[
1.3218979071,
-1.5482092699,
2.3015849036
],
[
0.102251865,
-1.9160843147,
3.6136585983
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5647"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5851/MD_2991588765617756202825851.json
| null |
{"dipole-moment": 3.3245, "electronic-spatial-extent": 1209.203, "enthalpy": -422.524179, "heat-capacity": 33.399, "homo-energy": -0.23532, "homo-lumo-gap": 0.21604, "internal-energy-298K": -422.525123, "lumo-energy": -0.01928, "polarizability": 77.53, "zpve": 0.154866, "hash": "2991588765617756202825851469759235161613592250793531581635154447227494720091721640620522478096834620950576382586885185355982604287033052482461547207432140", "id": "MD_2991588765617756202825851"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3398111648196554030002400
|
3398111648196554030002400194642252298937483684434319736089068866182878049235069578696110565017069072308546341354240064172889113975120698280062998933503619
| 2025-04-16T18:41:33
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.752146
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9273859866084718133150978
|
9273859866084718133150978285509624653833985118550886420048195938257078957798052447891423151819975341400222314417726452839573121731343130477319225360425126
|
1045682907920644931384840339533377235282080500384571986462492818790682287212623500329029559496819426963866821771007496648643606393167546858194716370967797
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9657019075,
3.4097419004,
2.9394139023
],
[
-1.7299754937,
2.8591292248,
1.7790820046
],
[
-3.0240677839,
2.983869221,
1.4963992519
],
[
-3.3523867566,
2.2955956405,
0.2052561126
],
[
-2.1172007338,
1.7295288759,
-0.2336639018
],
[
-1.07010593,
2.0517717693,
0.6812687288
],
[
-0.3949061815,
0.7532040036,
1.1722225537
],
[
0.160752307,
-0.0659440194,
0.0262179977
],
[
1.3100144351,
-0.4189071139,
-0.0596586588
],
[
-0.5195448121,
2.6115407685,
3.5445976533
],
[
-0.137966011,
4.0453705879,
2.600765562
],
[
-1.6084889225,
4.0069898037,
3.5905770781
],
[
-3.760237513,
3.5158923812,
2.0866043254
],
[
-4.1041562007,
1.4995536242,
0.3201581167
],
[
-3.7349653158,
2.9921289235,
-0.5574977184
],
[
-0.3099295485,
2.6579251361,
0.1587581424
],
[
0.4212516801,
0.9736150682,
1.8663797292
],
[
-1.1550343382,
0.1530969906,
1.6900657518
],
[
-0.5839241634,
-0.3239487562,
-0.7556825818
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2586"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0066/MD_2038733950608222520550066.json
| null |
{"dipole-moment": 3.883, "electronic-spatial-extent": 1392.1534, "enthalpy": -422.562092, "heat-capacity": 33.069, "homo-energy": -0.23526, "homo-lumo-gap": 0.21734, "internal-energy-298K": -422.563037, "lumo-energy": -0.01792, "polarizability": 79.24, "zpve": 0.155012, "hash": "2038733950608222520550066604217718761874459130270078807448979227758641516797344237615093989031506168644378306002025120867005915342029199755428997959802157", "id": "MD_2038733950608222520550066"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3399911266729890137857218
|
3399911266729890137857218500182893653922474781308672666328517364365437023599841651610471224560865180514656080545796514899527182261999849688884995848640437
| 2025-04-16T16:26:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.135364
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7734292055132213485211116
|
773429205513221348521111625811101476178375143787643570351350206545152410798672493218566470517330122347524798737420026847643219277582421263908165942880880
|
11443303255472549389973005868782323411456865451910472313235628829679442922752949227727974486776722790666371408031151158598302875062790627651864161035036273
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1330098675,
1.2907047055,
0.1264185399
],
[
1.0568776514,
-0.2378733576,
0.1309650575
],
[
1.8749722835,
-0.8970953674,
-0.9916175223
],
[
3.382761456,
-0.8734884399,
-0.8427833371
],
[
3.955759152,
-2.0601720724,
-1.0576584456
],
[
2.952248493,
-3.1062679354,
-1.4662721753
],
[
3.0880012437,
-4.3476618791,
-0.8157570876
],
[
1.6315285589,
-2.4075254184,
-1.1011697751
],
[
0.622629488,
-3.007621971,
-0.8288787313
],
[
0.5269076751,
1.7130755182,
0.9334656248
],
[
2.1588179687,
1.6483527995,
0.2649508562
],
[
0.7629824949,
1.7032411843,
-0.8188457507
],
[
1.4018815278,
-0.6285343157,
1.0957354614
],
[
0.0173284257,
-0.564514933,
0.0214315033
],
[
1.5745157567,
-0.4404225475,
-1.9494789199
],
[
3.9197078435,
0.0329034239,
-0.5864013472
],
[
5.0161733838,
-2.2735080017,
-1.0000391881
],
[
2.976317028,
-3.2454408616,
-2.5647163017
],
[
2.1862394417,
-4.6610607206,
-0.6571888914
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5614"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7735/MD_2969877480049339363917735.json
| null |
{"dipole-moment": 2.4768, "electronic-spatial-extent": 1318.6989, "enthalpy": -422.577582, "heat-capacity": 33.723, "homo-energy": -0.25007, "homo-lumo-gap": 0.22177000000000002, "internal-energy-298K": -422.578526, "lumo-energy": -0.0283, "polarizability": 77.13, "zpve": 0.155831, "hash": "2969877480049339363917735792272999503645323158259502722218873109678017172728467657480405953535234529508028070538082019956440199921443106946657003646579487", "id": "MD_2969877480049339363917735"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3400636488192500283658790
|
3400636488192500283658790032265680238333757942396312710295874858331002252009507086074388366477965181658099788188596564799937656469463856308593522477612132
| 2025-04-16T18:03:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.708716
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9973331618232628218481539
|
997333161823262821848153945457879751694062486462567446242945368512484304077543054682094492603454507568162662370653029282281573497604492124611742943783738
|
12776666460437073744900639997356790494776107254896615092805942604211293783101334664952580739343834305751795305106989237443437224169602948863326410483227852
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1909150735,
1.4796065562,
-0.024359357
],
[
1.9898144573,
0.1851274857,
-0.0398070143
],
[
1.6591167002,
-1.05797884,
-0.916321767
],
[
2.5536089253,
-1.8490829023,
-0.0368710582
],
[
1.7298298005,
-1.0357465616,
0.8901207745
],
[
0.499661059,
-1.4459586955,
0.0385903208
],
[
-0.9571718355,
-0.9441319097,
0.089640555
],
[
-1.3106083006,
-2.440783343,
0.1224083203
],
[
0.0846888647,
-2.8085043904,
0.0716180051
],
[
1.4774778887,
2.0874996035,
0.8406482472
],
[
1.4122710095,
2.0681780102,
-0.9212725041
],
[
0.1111496229,
1.3324370914,
0.0171845984
],
[
3.0645041715,
0.379916046,
-0.0842381584
],
[
1.7547204473,
-1.2043044123,
-1.9930989203
],
[
1.9094698875,
-1.1556325021,
1.95940161
],
[
-1.2258412236,
-0.3788341155,
0.9836515441
],
[
-1.2958078569,
-0.401464753,
-0.7945828335
],
[
-1.7929233258,
-2.7982708084,
1.0394095128
],
[
-1.8637606353,
-2.8206810192,
-0.7441946853
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3095"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4009/MD_8992705661397242671654009.json
| null |
{"dipole-moment": 3.5301, "electronic-spatial-extent": 1087.749, "enthalpy": -422.454773, "heat-capacity": 30.865, "homo-energy": -0.23507, "homo-lumo-gap": 0.30078, "internal-energy-298K": -422.455717, "lumo-energy": 0.06571, "polarizability": 75.67, "zpve": 0.156373, "hash": "8992705661397242671654009171220667631608517875609788720353339526337434261379782171426216625741450508833983257147583250293708084785679266576880783845863767", "id": "MD_8992705661397242671654009"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3390510427572570221082231
|
3390510427572570221082231178783114659144341700076834221186519225685436764302556906538294282334740930534619023100257702208949721580996326756356983685415803
| 2025-04-16T16:23:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.711483
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9032002749529053141513689
|
9032002749529053141513689744606243484785045438156083499397705371108346255990266379444908820872133794312668367124000828824264033074700749461211718513961948
|
381608526616234736504780110210004675179657761745330791023469655197076824724356356515059828841210727074267926208024155445058682957939552550444239942664727
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0002871041,
-0.0703803414,
-0.0306017963
],
[
1.5103703738,
-0.008520155,
-0.0284176154
],
[
2.1071824893,
-0.5339999902,
1.1332514598
],
[
2.2870002829,
-0.1426937972,
-1.3225430421
],
[
2.2376263768,
1.1736587995,
-0.5869676008
],
[
1.6431374161,
2.5430668699,
-1.0076532787
],
[
2.8436815136,
3.1964253304,
-0.2954894272
],
[
4.0361645329,
2.695090846,
-0.9054823612
],
[
3.3905610815,
1.8858488306,
0.0926801461
],
[
-0.4072931067,
0.4437181706,
0.8461183762
],
[
-0.4175990772,
0.3909050799,
-0.9297290819
],
[
-0.3437397917,
-1.1114976507,
-0.0007317156
],
[
2.0019024843,
-1.4917665571,
1.1118868577
],
[
3.2214020371,
-0.6936720992,
-1.2910750046
],
[
1.732512527,
-0.2326429912,
-2.2518760899
],
[
1.5747005978,
2.7469032583,
-2.0793618869
],
[
0.6854478577,
2.7584904249,
-0.5252849833
],
[
2.899108967,
4.1608591557,
0.1954663006
],
[
3.9742631937,
1.5709707862,
0.9476586135
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1519"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1932/MD_7987762596567368806391932.json
| null |
{"dipole-moment": 2.4666, "electronic-spatial-extent": 1137.1494, "enthalpy": -422.490616, "heat-capacity": 33.615, "homo-energy": -0.24401, "homo-lumo-gap": 0.31448, "internal-energy-298K": -422.49156, "lumo-energy": 0.07047, "polarizability": 75.86, "zpve": 0.154753, "hash": "7987762596567368806391932834350539928840096215981280900716845118584034069548049501927042776435749102056122855550959535578405100811916978115303247682626125", "id": "MD_7987762596567368806391932"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3390376440190062940072969
|
3390376440190062940072969673543845524840791132446972655947830732023905976223790300076416224410911435214179293972898692808957784229074543467495613249397774
| 2025-04-16T18:14:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.592397
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1043181617109670990648527
|
10431816171096709906485271649812505309778745091436099391619236580278354650832680204686204806303919179800198410338620803133988391097195846214518524160590011
|
10957425619840275674489632552196207251639615560032837801166706959354933381648597518620511028882836340036192356033874229070222725473707849470829744807674966
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2841321858,
0.2847117098,
-0.1158190301
],
[
-0.7813812183,
0.3973635798,
0.7781957427
],
[
-2.1052732485,
-0.0927955761,
0.3017437204
],
[
-3.1836137574,
0.7085264309,
0.6618524678
],
[
-4.3946464285,
0.0289670803,
0.9570275346
],
[
-4.2416277682,
-1.1926191,
1.8903684645
],
[
-3.2461965726,
-0.984998636,
3.0070873071
],
[
-1.9392101822,
-0.8495499389,
2.7750577643
],
[
-1.3749244787,
-0.8599560849,
1.399078563
],
[
1.0805818046,
0.0992594829,
0.3928839841
],
[
-0.8123192262,
1.3043438772,
1.38165123
],
[
-2.1452913846,
-0.5390485326,
-0.6923356497
],
[
-5.0261946383,
0.7893114004,
1.4266145242
],
[
-4.8925132127,
-0.2921347349,
0.028776136
],
[
-5.2336722175,
-1.4312869715,
2.2872019304
],
[
-3.9342168494,
-2.0585236853,
1.2931557699
],
[
-3.6189940493,
-0.9526125663,
4.0275021405
],
[
-1.2469482308,
-0.7281941084,
3.6062805465
],
[
-0.8806773973,
-1.7754009865,
1.0742626938
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3428"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3868/MD_3805953378067165145463868.json
| null |
{"dipole-moment": 1.8922, "electronic-spatial-extent": 1170.3515, "enthalpy": -422.52416, "heat-capacity": 31.735, "homo-energy": -0.23409, "homo-lumo-gap": 0.24681, "internal-energy-298K": -422.525104, "lumo-energy": 0.01272, "polarizability": 77.51, "zpve": 0.15777, "hash": "3805953378067165145463868273110126051127233920676801110317556615032588604638262446379876976675138435003542295579530418767028585459261749381180402548401857", "id": "MD_3805953378067165145463868"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3385856701236696037067487
|
3385856701236696037067487644047317259820177360242149946572246700459444885516046990904379745555411558647844769714154704399846706827567302204645735573718772
| 2025-04-16T20:19:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.004804
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6662362172951136402791937
|
66623621729511364027919379287439933684380400636747141457961031992872490362473749361806737171026733127783309798967500819074297144429132194065376828984953
|
428927435151753946437814615462550102510901355015085682338136295426801292340748083605276717950091352519957001109666918838775475389785753191838385812059567
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1896574611,
1.5790917835,
-1.2160323678
],
[
0.7617140543,
0.9012848387,
-0.112170172
],
[
-0.2542649917,
0.6440569859,
1.0217398264
],
[
-0.8358350421,
1.9533724791,
1.6243489172
],
[
-0.0611053267,
2.1918661198,
2.9470057848
],
[
0.534742189,
0.8341030186,
3.2452389367
],
[
1.1953141206,
0.4917677144,
4.5073433025
],
[
1.3339251837,
1.2600074295,
5.4339234168
],
[
0.4091349766,
-0.0072979983,
2.2080157965
],
[
-0.4772512317,
1.0048230561,
-1.6065592446
],
[
1.2274262214,
-0.0484851744,
-0.4188996789
],
[
1.5624384268,
1.5527805445,
0.2540744552
],
[
-1.0456424894,
0.0031140938,
0.6070485435
],
[
-0.7566796041,
2.7826073138,
0.9182508882
],
[
-1.89876411,
1.8140600668,
1.8419452099
],
[
0.7342598678,
2.9399246365,
2.8418969871
],
[
-0.7011122582,
2.546112743,
3.7599874701
],
[
1.5729117386,
-0.5541705689,
4.5650835627
],
[
0.7873450541,
-1.0254122124,
2.1934571356
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5831"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9914/MD_8649384898163652384429914.json
| null |
{"dipole-moment": 3.796, "electronic-spatial-extent": 1486.9895, "enthalpy": -422.572953, "heat-capacity": 32.79, "homo-energy": -0.2491, "homo-lumo-gap": 0.19172, "internal-energy-298K": -422.573897, "lumo-energy": -0.05738, "polarizability": 81.42, "zpve": 0.156906, "hash": "8649384898163652384429914667092152673113128490020482149970556997492692646926880727752734355214528577008759267734128701141461399231867904484449942318546829", "id": "MD_8649384898163652384429914"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3385049499813754033508666
|
3385049499813754033508666857707485191301447112898525139194434614913254359698860179658842618410731982636614471246103958358615851922039757650308085228691109
| 2025-04-16T16:59:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.293652
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9558729877219413831040755
|
955872987721941383104075516500537315936582820433047563720910367812161702790781155734873485492725863026106913365459288362299854230353789809460636269354617
|
12722489106086763652408911503991401463694143456529448905281442578949846048689562013868037024394597789039404899377976267150970321643908837188017511731528473
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-6.3973623989,
0.0945982104,
1.6668646729
],
[
-5.4314649813,
-1.0579877517,
1.4558248355
],
[
-4.126053857,
-0.5278171852,
1.3194054595
],
[
-3.1546962967,
-1.5339338163,
1.1173087588
],
[
-1.8333233139,
-0.9393398418,
0.9734756459
],
[
-0.7339537205,
-0.4661669486,
0.8425260057
],
[
0.5848272807,
0.0884271026,
0.7133869541
],
[
0.8035042844,
1.4377857081,
0.153931116
],
[
1.1023272087,
0.2815674496,
-0.6150029441
],
[
-6.1347579125,
0.6546540102,
2.5686450274
],
[
-6.3665125674,
0.7807011813,
0.8159491172
],
[
-7.4193545772,
-0.2806166082,
1.7750633926
],
[
-5.4698511391,
-1.7587750274,
2.3075155989
],
[
-5.7036477281,
-1.6334881155,
0.5544145737
],
[
-3.1507048372,
-2.244077993,
1.9629884108
],
[
-3.3909264146,
-2.1255213836,
0.2152269848
],
[
1.3247842569,
-0.2896079709,
1.4179755938
],
[
-0.0584209607,
2.0139267735,
-0.1764942135
],
[
1.6610606047,
2.0174099265,
0.49360672
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_6061"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0411/MD_1000852219527829454490411.json
| null |
{"dipole-moment": 1.9032, "electronic-spatial-extent": 2333.7624, "enthalpy": -422.468631, "heat-capacity": 34.787, "homo-energy": -0.25381, "homo-lumo-gap": 0.27010999999999996, "internal-energy-298K": -422.469575, "lumo-energy": 0.0163, "polarizability": 84.54, "zpve": 0.153967, "hash": "10008522195278294544904117132454648036277459252205378677116546924866368507963232560956366760970544088794846076833581608046759550763992705879284623477356496", "id": "MD_1000852219527829454490411"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3389206039692069421576976
|
3389206039692069421576976781134174073244226610632070797064772796613022576484572363156931237273852976165242586984199812953111470297271458700022283893428594
| 2025-04-16T18:41:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.856973
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1030256815023866215411668
|
10302568150238662154116682564826171993676962454055809260230096425386391184627275980791576826065272479498329737455973939909760679842650965374341929676379808
|
6415886440037041958952288248626690494037052051021042756112390473925906303010862537086572222675004597380858587144155689907506063642373349056843051701401074
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0200297952,
-2.3329545078,
-2.7715806765
],
[
0.3902263914,
-2.0437205141,
-1.3112066575
],
[
1.8817143756,
-1.7279275092,
-1.1835075751
],
[
-0.452360533,
-0.9110028852,
-0.7437156788
],
[
-0.0092112264,
0.1661987788,
-0.4328927413
],
[
-1.9792547806,
-1.1590020901,
-0.5526622552
],
[
-2.2272605625,
-2.5552584914,
-0.4565635869
],
[
-2.7293383441,
-0.5354210461,
-1.6416201032
],
[
-3.3733010031,
-0.0561076802,
-2.5366367349
],
[
0.5746566267,
-3.1650004146,
-3.1605454267
],
[
-1.0747033901,
-2.6044617624,
-2.8439751959
],
[
0.1607592967,
-1.4612031055,
-3.4087301532
],
[
0.1427606029,
-2.9364431993,
-0.7245517368
],
[
2.163878625,
-1.5478606307,
-0.1428581436
],
[
2.4773356513,
-2.5631778399,
-1.5641628328
],
[
2.1403367258,
-0.8303501128,
-1.7520387707
],
[
-2.2325822361,
-0.647815272,
0.3878957603
],
[
-3.1713356306,
-2.6974135215,
-0.5809006298
],
[
-3.9335488137,
0.3809781041,
-3.3263758413
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1238"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2254/MD_7669344111933157992032254.json
| null |
{"dipole-moment": 2.6218, "electronic-spatial-extent": 1279.0577, "enthalpy": -422.527213, "heat-capacity": 38.435, "homo-energy": -0.24276, "homo-lumo-gap": 0.21902, "internal-energy-298K": -422.528157, "lumo-energy": -0.02374, "polarizability": 77.76, "zpve": 0.152345, "hash": "7669344111933157992032254552289056921487867732159437991468775930724886536511695337582752600743599942605863129380190104420577381373984371520248174958519614", "id": "MD_7669344111933157992032254"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3401976046904993342454564
|
3401976046904993342454564620085903124485475030874684684888330039574673384796796308625192000136544189426697042521339522794396880690769247251905408851920549
| 2025-04-16T16:10:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.879785
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7740132596510748502963329
|
7740132596510748502963329868035326964195928412198958216522279273485217544017941900047434544127252071186444514263848861491257397347373180315680939373627989
|
10587872457666377903723383450143270575911032979404082711748274503470351646662510059256024840813353867839842019710890822973974735169821828177792227694754491
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.713533751,
-1.214143733,
-1.9107232147
],
[
-0.9602234465,
-0.5459860513,
-0.7182062184
],
[
-1.8334917676,
0.7051115306,
-0.8704281524
],
[
-2.6488127503,
0.3316473929,
0.2660336581
],
[
-1.9638297239,
-0.925195049,
0.4321531519
],
[
-0.8197354312,
-0.8398004716,
1.4727181729
],
[
0.1497253758,
-0.4432577608,
0.3410803011
],
[
1.5515420142,
-0.9538543709,
0.1488436119
],
[
1.2983621325,
0.5188260782,
0.3732004519
],
[
-0.1479658713,
-1.9705001185,
-1.7189502992
],
[
-1.3451438627,
1.6772933133,
-0.7376512147
],
[
-2.413493421,
0.7022663031,
-1.8014047259
],
[
-2.640966179,
-1.7825741563,
0.4441225259
],
[
-0.993854713,
-0.0890449601,
2.246975511
],
[
-0.5770567071,
-1.7979552502,
1.943393263
],
[
1.9981550655,
-1.5331644871,
0.9507601734
],
[
1.8556169786,
-1.2590635859,
-0.8486648898
],
[
1.5755097151,
0.9462831118,
1.3313130939
],
[
1.4307594227,
1.1880611747,
-0.4713436198
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2402"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3390/MD_1719434682787863202883390.json
| null |
{"dipole-moment": 2.4169, "electronic-spatial-extent": 1030.4335, "enthalpy": -422.497919, "heat-capacity": 31.785, "homo-energy": -0.24116, "homo-lumo-gap": 0.30252, "internal-energy-298K": -422.498863, "lumo-energy": 0.06136, "polarizability": 75.08, "zpve": 0.156643, "hash": "1719434682787863202883390527213376017827777213646642741598827056545437601560883662375795946721093349315562204035015597414958868355646383934629006863823703", "id": "MD_1719434682787863202883390"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3406636757445799640056767
|
3406636757445799640056767618619164329536460458466569511823259186022007994325998981925980421552294135019367913982839163578627742870174522049429636164590117
| 2025-04-16T18:26:34
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.384629
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6804094198247649996394421
|
6804094198247649996394421460816408191906113856218926740717599407581835421425234642693418214635296905564798691242889699634707512461672958134498079793494070
|
5694885656687567457112216040010609597273523151880944379442295782667189988932324268682753941858972618199631764188566842790859786205442610126803455196996148
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.201743084,
0.9334008158,
3.4573951106
],
[
-2.2885477079,
0.9033179805,
2.2661805599
],
[
-1.0171039112,
1.6183323998,
2.4062519111
],
[
-1.0009260628,
0.197902177,
2.1573884144
],
[
-0.3357900333,
-0.6681767516,
3.187106155
],
[
-0.7351803617,
-0.0629778646,
0.6609617612
],
[
0.4577815364,
0.5665976563,
0.2219465697
],
[
-1.9810094728,
0.4921198799,
-0.0121229554
],
[
-2.8285507216,
1.0245388335,
0.8676866456
],
[
-3.9613380797,
0.1482501203,
3.3792620076
],
[
-2.6454232014,
0.7929519811,
4.3862596034
],
[
-3.7211601021,
1.8962222547,
3.5163154253
],
[
-0.647565565,
-1.7122138982,
3.0764304997
],
[
0.7509885093,
-0.6265578033,
3.0552152268
],
[
-0.5702015189,
-0.3361151886,
4.2008148598
],
[
-0.5988814173,
-1.1321392155,
0.4601563605
],
[
0.3963256526,
1.4743487539,
0.5503500501
],
[
-2.0838257605,
0.5028371519,
-1.0910654517
],
[
-3.7695881581,
1.5136418672,
0.6423976863
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3461"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4719/MD_1187443496429243715554719.json
| null |
{"dipole-moment": 2.3012, "electronic-spatial-extent": 1063.0497, "enthalpy": -422.551806, "heat-capacity": 34.217, "homo-energy": -0.24572, "homo-lumo-gap": 0.23843, "internal-energy-298K": -422.55275, "lumo-energy": -0.00729, "polarizability": 75.64, "zpve": 0.155387, "hash": "1187443496429243715554719845063761318239586864825786917966279858892892746390556097707563697650192493611358790278246629270727306770256396673646937207848311", "id": "MD_1187443496429243715554719"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3405054410572788886506961
|
3405054410572788886506961887490694431182613139579836862735192918985719172161285342895911123657141441395322958696643834131881041372832832836650052353446996
| 2025-04-16T16:08:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.224971
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2802842775292079177337136
|
2802842775292079177337136860772455114189764702751599761939159932609666629163859584483137520476448790496325488835755653607528435849878017476229102644119403
|
6069828099231388247745437282346409327066599168017132030318656357935445634147252594632044277732981944895911230382827430520738519509608426079997113323278679
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.1106261339,
-0.3490418156,
2.2305502811
],
[
1.6823799383,
-0.073124516,
0.7762956635
],
[
2.0042888834,
1.3187143729,
0.3204559384
],
[
1.1407201394,
2.32078386,
0.1101293665
],
[
1.794236141,
3.6100747989,
-0.3275903447
],
[
3.2662179839,
3.2793087726,
-0.1006002974
],
[
4.1758407381,
4.0345206522,
0.1304657604
],
[
3.4129726111,
1.7521456121,
-0.0404853305
],
[
4.4346570694,
1.363662143,
0.8478519907
],
[
1.8803192905,
-1.3824535599,
2.5073132737
],
[
3.1815830148,
-0.1802785861,
2.3560154018
],
[
1.5798149791,
0.3145751182,
2.9204481594
],
[
2.1828075002,
-0.793696456,
0.115650534
],
[
0.6045379487,
-0.243659827,
0.6711527296
],
[
0.0658461968,
2.2313270591,
0.2273681268
],
[
1.6196372323,
3.8440540993,
-1.3880082701
],
[
1.4971638191,
4.4973818084,
0.2419820006
],
[
3.6489264854,
1.3884304238,
-1.0602120082
],
[
5.0101926348,
2.1377929901,
0.9370072644
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5368"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6905/MD_5166385204670695845506905.json
| null |
{"dipole-moment": 2.3382, "electronic-spatial-extent": 1242.1956, "enthalpy": -422.581044, "heat-capacity": 33.825, "homo-energy": -0.25054, "homo-lumo-gap": 0.22265, "internal-energy-298K": -422.581988, "lumo-energy": -0.02789, "polarizability": 78.28, "zpve": 0.155854, "hash": "5166385204670695845506905353542482302768379992660202943469573606075769546353793309787203468028952890981613100564797384681442354044678856456923851602239182", "id": "MD_5166385204670695845506905"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3429008228270963006112007
|
3429008228270963006112007195333910767448657061461789194375395667419373303335231883251301188565426192885790264580596134243421049198324982625223580875923805
| 2025-04-16T15:09:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.48523
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1245243497092295896384475
|
12452434970922958963844750859575261437717075425975097646888189576582028984873640744153899504708760870391327887059051188464192257052776159598089651694109422
|
13249745238769033929250264679413769921415843951812482739208134352010050217975051231705424338631139032887198140923894280192201503483759387667274245704781838
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7142768927,
-2.3916398196,
1.472387036
],
[
-1.6590861791,
-1.282142359,
1.4364607376
],
[
-2.2132725809,
0.0448725112,
2.0213492028
],
[
-1.4749602071,
1.3101198317,
1.5200341921
],
[
-1.0295589597,
1.0727932601,
0.062703029
],
[
-1.9327861569,
0.1162066805,
-0.5715124054
],
[
-1.1686400949,
-0.990779858,
-0.0032891944
],
[
0.0288272237,
-0.0372304718,
0.0633310785
],
[
1.2188463548,
-0.1180129638,
0.0636877204
],
[
-3.0906240878,
-2.5425458592,
2.4895261923
],
[
-3.5656563563,
-2.1335462721,
0.8332569034
],
[
-2.3021910005,
-3.3435650821,
1.1222399055
],
[
-0.7866765975,
-1.6089448369,
2.0181750953
],
[
-3.2588399385,
0.1249933859,
1.7117794848
],
[
-2.2103791421,
0.0050777795,
3.1145055603
],
[
-2.1389027333,
2.1776700331,
1.5831611601
],
[
-0.5919215969,
1.5386404141,
2.1286176685
],
[
-0.8793305313,
1.9778465341,
-0.5295627182
],
[
-1.139454613,
-1.8671645976,
-0.6559744585
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4502"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8318/MD_4288227813276831383958318.json
| null |
{"dipole-moment": 2.2621, "electronic-spatial-extent": 1063.1314, "enthalpy": -422.556977, "heat-capacity": 30.761, "homo-energy": -0.24726, "homo-lumo-gap": 0.22701000000000002, "internal-energy-298K": -422.557922, "lumo-energy": -0.02025, "polarizability": 74.71, "zpve": 0.157925, "hash": "4288227813276831383958318494035511752452695664780692327324301918039289416662017187492225959719284373668511789510693322572305448169994931063044617349405169", "id": "MD_4288227813276831383958318"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3436185465189920689167454
|
3436185465189920689167454403618494561640899429437082622790497551601642954404358883289063440875489670102882225712779069519874462307142959033202472040816224
| 2025-04-17T18:06:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.224318
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1304067879389112229059426
|
13040678793891122290594269785542559887637607950036112528993253788787444172540968404358524449834282431024990332667163805574696511161584010070184075367719787
|
255096375525275395923842739597788973882520415544137766050733478856268482177172300159856816991725358725483847904151554410499079437652223322857549989693370
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6278611083,
-1.4174549854,
-2.3775669008
],
[
-1.4310250633,
-1.3877291283,
-1.0918505584
],
[
-2.6381361009,
-1.3138215092,
-1.0891129411
],
[
-0.6240807377,
-1.3996660338,
0.2156262603
],
[
0.4273056293,
-2.514965995,
0.253511767
],
[
-1.4995316206,
-1.182106676,
1.4855805996
],
[
-1.0095899006,
0.2932927572,
1.6094391784
],
[
-0.0345742376,
0.0227305703,
0.4628705423
],
[
0.8756569074,
0.6155432552,
-0.0390889605
],
[
-0.2354557172,
-2.4252343239,
-2.5526127015
],
[
-1.273035626,
-1.1413464321,
-3.2123578063
],
[
0.2300480352,
-0.7406140509,
-2.3113786119
],
[
0.9647850102,
-2.4966742324,
1.2062596485
],
[
-0.0395169762,
-3.4999556357,
0.1495473614
],
[
1.1642033842,
-2.3927280093,
-0.543858618
],
[
-2.5656692927,
-1.2998545869,
1.2983319302
],
[
-1.1957162023,
-1.8123015939,
2.323149708
],
[
-1.7628652259,
1.0405145214,
1.3389412838
],
[
-0.5419265371,
0.6011042687,
2.5482804389
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1075"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8997/MD_4082816387372762275028997.json
| null |
{"dipole-moment": 1.9201, "electronic-spatial-extent": 1106.8233, "enthalpy": -422.579142, "heat-capacity": 35.096, "homo-energy": -0.24108, "homo-lumo-gap": 0.19779, "internal-energy-298K": -422.580086, "lumo-energy": -0.04329, "polarizability": 76.71, "zpve": 0.153712, "hash": "4082816387372762275028997910827963545875892695823375215982061928942023137829841109381398526579892625930018030700781305467244765969796275668312369890361156", "id": "MD_4082816387372762275028997"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3424045326023486024464650
|
3424045326023486024464650671823221492781978852768161786593145320650186739016409424825781120558393102693011574485982800573435751683457921598687796190781852
| 2025-04-16T21:13:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.656425
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3286471931245324749553109
|
3286471931245324749553109690969447002667126092926880523815858674627622710442864079530099832777548593573731184686027856674900869992035092104692912872133038
|
12353059654838836704007145573897817935713512054270078453744038399590302659059817403583555678712442899619751691645188330786645127171424988908254763473335661
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.137525902,
-0.3076545999,
-0.0427602983
],
[
1.3188725525,
0.0958175748,
0.0513962065
],
[
1.6101177275,
0.9591903633,
-1.0443614335
],
[
2.9515853578,
0.7480057846,
-1.4136172358
],
[
3.2353008097,
-0.6107757256,
-1.1622110904
],
[
2.5038773299,
-0.9539157705,
-0.0046589826
],
[
3.0475805904,
-0.3829839068,
1.3111945879
],
[
1.9977700755,
-0.5110243914,
2.3754839951
],
[
1.8851193326,
0.614733199,
1.3857302307
],
[
-0.4253119466,
-0.9582292883,
0.7868017127
],
[
-0.7754355431,
0.5815767155,
-0.0166776427
],
[
-0.3257724236,
-0.8328836663,
-0.9835268056
],
[
3.0652626111,
0.9443108828,
-2.4833870103
],
[
3.6259617573,
1.3998016489,
-0.8333125905
],
[
2.2923145762,
-2.0255065093,
-0.0435457172
],
[
4.0973366252,
-0.2407384383,
1.5360001988
],
[
1.2956165221,
-1.3420268059,
2.3619277731
],
[
2.3090135556,
-0.220384179,
3.373614375
],
[
1.8879281419,
1.6558100722,
1.6856834372
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2477"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7805/MD_4752552188876228269417805.json
| null |
{"dipole-moment": 1.4387, "electronic-spatial-extent": 973.3493, "enthalpy": -422.527687, "heat-capacity": 30.104, "homo-energy": -0.2511, "homo-lumo-gap": 0.34345, "internal-energy-298K": -422.528631, "lumo-energy": 0.09235, "polarizability": 73.79, "zpve": 0.157939, "hash": "4752552188876228269417805048913488275862370660648788248799486397061200527146188495324290311258810689002502899172884922270545401060758215167413754399473844", "id": "MD_4752552188876228269417805"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3421464860123833926014618
|
3421464860123833926014618948689279382105293151026327290199103354131541141499064503827848667570598909712829747966428760825589795948728633710652342878568595
| 2025-04-16T19:57:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.536486
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8972196330195684211414485
|
8972196330195684211414485902628020113141348273412340100882201337685622061991451165714042493719283282945524001780077395652443612881956196481868215121289691
|
866747930801084352790435323646781781265214293757170141803471166035503363567307428895408672415369937950973042310698421243282093372976435973749505213119948
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0758847518,
0.1284256062,
-0.063638043
],
[
1.5837344275,
-0.0215592736,
-0.0593172533
],
[
2.1632002981,
-1.0864302344,
-0.9747229437
],
[
3.7076068104,
-1.0992687656,
-0.9789854704
],
[
4.4793310498,
0.2099324033,
-0.7032256404
],
[
4.3371841567,
0.0385832848,
0.7325753951
],
[
3.6939546438,
-1.2487350624,
0.5531513337
],
[
2.1456086065,
-1.2740365902,
0.5490135398
],
[
1.396808403,
-2.1679185749,
1.2941815739
],
[
-0.278522808,
0.5715520804,
0.8740659724
],
[
-0.2479228931,
0.7829335978,
-0.8792398925
],
[
-0.4211786627,
-0.838132977,
-0.1825001964
],
[
2.1276055722,
0.9071711938,
0.08961578
],
[
1.5414207201,
-1.5504897228,
-1.7311890266
],
[
4.1681094494,
-1.8403814788,
-1.6300896476
],
[
5.5351605697,
0.1751039473,
-0.9974913867
],
[
4.0362051271,
1.1469097088,
-1.0595529011
],
[
4.1758320804,
-2.0616223635,
1.1023162252
],
[
1.0813289871,
-1.7170790393,
2.0859802114
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2932"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8404/MD_7783897934442000138098404.json
| null |
{"dipole-moment": 1.0342, "electronic-spatial-extent": 1074.8455, "enthalpy": -422.4852, "heat-capacity": 32.055, "homo-energy": -0.23628, "homo-lumo-gap": 0.30268, "internal-energy-298K": -422.486144, "lumo-energy": 0.0664, "polarizability": 74.56, "zpve": 0.156451, "hash": "7783897934442000138098404004232844171611895694554695207498924518185079956213007057116757675259259103827802454746037569533472084783460880823598262907252239", "id": "MD_7783897934442000138098404"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3421196769066540244733992
|
3421196769066540244733992372492909888439402911142265904278969311282242612342258067666329797463719263196142433318158221007188596055681675779650238675076354
| 2025-04-16T16:07:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.114755
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4132793452247458252002895
|
4132793452247458252002895995475008842531083238725016780507641158550766910920549597705452974641205263338914079231441509484234062426201215382383202591469090
|
8956057877557264236640826723098819635790195982349940047780981310080977499625777608113529538883574169449854251984515982207733324191313707063710913106006840
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.2874994618,
-2.4041207473,
-0.2014373486
],
[
1.2258080959,
-2.2232841541,
0.8941354187
],
[
1.7249143268,
-2.6165804924,
2.1660134695
],
[
0.6754487774,
-0.8320482047,
0.9261844778
],
[
0.5792415234,
0.0552308279,
1.9213962309
],
[
-0.0663855822,
1.2547827588,
1.2063394947
],
[
-1.2209662062,
0.5650160886,
0.4186278556
],
[
0.0610058381,
-0.0217012361,
-0.2434172991
],
[
0.6857200771,
1.2901206881,
-0.0566615863
],
[
3.1219453183,
-1.7115450983,
-0.0441860732
],
[
2.6698160902,
-3.4277846449,
-0.1761039726
],
[
1.8756878991,
-2.2095228115,
-1.1964310016
],
[
0.4052502996,
-2.9272535427,
0.6937113856
],
[
2.4507664299,
-2.019622152,
2.3820744093
],
[
0.8473146714,
-0.0280855692,
2.9635777758
],
[
-0.1559008878,
2.2160849477,
1.7099482663
],
[
-1.8950258179,
-0.1067313766,
0.954050532
],
[
-1.7555715415,
1.2527747572,
-0.2408500496
],
[
0.1012898468,
-0.4048957085,
-1.262531285
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1282"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9341/MD_1313235363387949445579341.json
| null |
{"dipole-moment": 0.5072, "electronic-spatial-extent": 1207.7991, "enthalpy": -422.505363, "heat-capacity": 32.137, "homo-energy": -0.23045, "homo-lumo-gap": 0.23310999999999998, "internal-energy-298K": -422.506307, "lumo-energy": 0.00266, "polarizability": 76.25, "zpve": 0.156641, "hash": "13132353633879494455793416084918264394869752363507266704505469565658339202339420700742100185658237359075173046598920720758875752286457253471774862884703868", "id": "MD_1313235363387949445579341"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3423022761739702438858009
|
3423022761739702438858009716677624726894222701347879548067324486079545598056037547844969530940154747560008528683830412195755638649435272767684444760227656
| 2025-04-16T18:09:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.006092
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5705494666588299675041381
|
5705494666588299675041381527651348528170280106938964948933099230072585587754919418100945763908113708281671451948306840472213448409280681632548525075378815
|
4387731499042483277839698382092133501076474100863408125479825887798579296270572685330206461584348686123295644291150919580732112133970718123540618831704678
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.3861558066,
-2.9726404186,
3.4555338877
],
[
-1.1484808542,
-2.1053596967,
3.3376767367
],
[
-0.2234326057,
-2.1696680009,
4.1197193096
],
[
-1.1389453501,
-1.182169655,
2.2186094022
],
[
-1.1364193528,
-0.4137590072,
1.2869303996
],
[
-1.0922379577,
0.525086316,
0.175866956
],
[
0.3297223687,
1.0281377355,
-0.1442140558
],
[
0.3354411623,
2.0431421237,
-1.2885975022
],
[
1.640661253,
2.4624580964,
-1.6417670232
],
[
-2.2932627227,
-3.6272949181,
4.323285452
],
[
-3.2777689542,
-2.3437962313,
3.5529283426
],
[
-2.5149947494,
-3.5696420489,
2.5462336503
],
[
-1.5294077112,
0.0542136163,
-0.7149048149
],
[
-1.7435834033,
1.3782280534,
0.4117939335
],
[
0.7591279666,
1.4830625193,
0.7570298338
],
[
0.9724189638,
0.1829277273,
-0.409849489
],
[
-0.0836756144,
1.5894506768,
-2.1941605462
],
[
-0.3089476048,
2.9008945211,
-1.0323084717
],
[
2.0237314628,
2.9130176008,
-0.882198641
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_6058"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2107/MD_1012972944402599921192107.json
| null |
{"dipole-moment": 3.0115, "electronic-spatial-extent": 2482.4257, "enthalpy": -422.529644, "heat-capacity": 36.958, "homo-energy": -0.25403, "homo-lumo-gap": 0.20772, "internal-energy-298K": -422.530588, "lumo-energy": -0.04631, "polarizability": 84.55, "zpve": 0.153526, "hash": "10129729444025999211921076933654250394311635980906121478559132117966810051860890564400473765648330651446892359994215008477581038358914685616924327465348622", "id": "MD_1012972944402599921192107"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3426441166919769805253314
|
3426441166919769805253314255990240932697183010818844686055468988933748762666336829455350817804566663449587717355776894308959534555446867104105514985805688
| 2025-04-16T21:27:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.606728
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2876594427163049441787048
|
2876594427163049441787048200973061068821292190150016695934211739777486768729611333171658696442935363693796259139620359006190832542683979782011288062670537
|
7868451344209468535183941094646810341750361736951479731450498635613240945643870418027921211951691371387463553563911731447931271288579103275155845327887022
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8310217152,
-0.4693237203,
1.1184186806
],
[
0.6966709419,
0.1791881009,
-0.2668124238
],
[
1.5714477815,
-0.4841439381,
-1.2934237065
],
[
3.0635740533,
-0.1602002209,
-1.5256893706
],
[
2.1047013459,
-0.1004640363,
-2.6596203261
],
[
1.8072761284,
1.0066055163,
-3.6116212643
],
[
1.9153825846,
-1.4711306501,
-3.1480932496
],
[
1.330352016,
-1.8241470761,
-1.9395346232
],
[
0.796772634,
-2.8516336118,
-1.6672461763
],
[
0.5718731498,
-1.5307999136,
1.070753898
],
[
1.8568550194,
-0.3891811759,
1.4921019601
],
[
0.1669895954,
0.01373145,
1.8411045306
],
[
-0.3483154456,
0.1278098252,
-0.5954606579
],
[
0.9530060057,
1.2443164265,
-0.2109281535
],
[
3.3663193105,
0.7928691988,
-1.0992383516
],
[
3.8164675146,
-0.9414262641,
-1.492379627
],
[
1.8695796015,
1.9712763017,
-3.1000828435
],
[
2.5294480963,
1.0124554531,
-4.4348190739
],
[
0.8047674815,
0.8969914748,
-4.0351711416
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5055"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9674/MD_7097418562309118887959674.json
| null |
{"dipole-moment": 4.3316, "electronic-spatial-extent": 1182.121, "enthalpy": -422.558311, "heat-capacity": 33.839, "homo-energy": -0.26413, "homo-lumo-gap": 0.2719, "internal-energy-298K": -422.559255, "lumo-energy": 0.00777, "polarizability": 75.99, "zpve": 0.155209, "hash": "7097418562309118887959674045543387599624584910342988825046078019167624103445227299284128981517161205450423954922923074845870640806094565586941461202340222", "id": "MD_7097418562309118887959674"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3445203111460711982534506
|
3445203111460711982534506541005483065888305649745138395098878927777322488704141537736308416381546074779213607840058438009160831931891468007603941093865544
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.791185
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5911839469603666757250214
|
5911839469603666757250214022228689106218207203460824088173596429001983730096531375652298754618777589103937094236661074450761105944287706286533035736259487
|
8288226432419063010299739700610139625492635502030322322549065821203051595851596725684175520695170466942074941734294329887091151680278802717902594768714215
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.6852197145,
-5.0151432129,
-0.5551716335
],
[
2.8943778138,
-3.8434658496,
-0.500077925
],
[
3.7358144376,
-2.5676919039,
-0.7088150825
],
[
2.929253281,
-1.3552731702,
-0.695056335
],
[
2.2219566444,
-0.3796897446,
-0.6701426771
],
[
1.385383703,
0.8063935601,
-0.653413621
],
[
-0.0167501913,
0.7197656244,
-1.3194847498
],
[
-0.5446080963,
1.1267559537,
0.0685143766
],
[
0.7802717999,
1.0815315089,
0.6400000941
],
[
4.2441739741,
-5.0352474499,
0.2280880586
],
[
2.1610277427,
-3.9308562337,
-1.306947401
],
[
2.3365936422,
-3.765512402,
0.4440475998
],
[
4.5025266067,
-2.5112538312,
0.076762949
],
[
4.2752990289,
-2.6588726837,
-1.6593309165
],
[
1.9682695516,
1.6750186826,
-0.989877062
],
[
-0.1918977353,
1.4225668039,
-2.1345879056
],
[
-0.2887664414,
-0.2867186047,
-1.6368546553
],
[
-0.9788157488,
2.1328286506,
0.126738586
],
[
-1.2237496174,
0.4187087422,
0.5568518103
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5876"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6169/MD_1216605369340743686876169.json
| null |
{"dipole-moment": 0.632, "electronic-spatial-extent": 2025.6871, "enthalpy": -422.486835, "heat-capacity": 34.094, "homo-energy": -0.24494, "homo-lumo-gap": 0.27043, "internal-energy-298K": -422.48778, "lumo-energy": 0.02549, "polarizability": 82.28, "zpve": 0.155714, "hash": "12166053693407436868761690913491279315589794812934647740486204688310284860172000337103352535395024998190737686311626588566562106160338938809969497135547595", "id": "MD_1216605369340743686876169"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3445323622400143549217765
|
3445323622400143549217765320790273981643022801133200999194830051870275093285832495737808284043750420864294561602217676196195086971660118233208419063226201
| 2025-04-16T17:30:38
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.798913
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3290561324787023333297913
|
3290561324787023333297913360905000420821096765134757047623249719535900206561326876304624759662419961771938612608545123249273073662719789133237659929594216
|
11212727638449766927037858482634242266222167370252217071343740722756769654040523393856619737360156366487559345354473128792817964990492439302634884460604425
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.3141548138,
5.6482478783,
2.2240952458
],
[
-0.9204891818,
4.2858695719,
2.2662247252
],
[
-2.0517932383,
3.3555020622,
1.8847917534
],
[
-1.6760736306,
2.016872138,
1.5488699433
],
[
-2.2267307463,
2.8550245382,
0.5175457167
],
[
-3.5645716581,
2.4360315132,
-0.0368485188
],
[
-3.4425779172,
1.1767942528,
-0.9231445587
],
[
-4.7192222942,
0.75385444,
-1.4834716055
],
[
-5.785988036,
0.4288925346,
-1.9320096342
],
[
-1.9104326028,
5.8105948814,
2.9616663651
],
[
-0.1020637607,
4.171448194,
1.5491099043
],
[
-0.5296905708,
4.0038716816,
3.2558756653
],
[
-2.9420553402,
3.4253328478,
2.5161687333
],
[
-1.4888550504,
3.1689770574,
-0.2244780796
],
[
-4.257278108,
2.2324980024,
0.7855508498
],
[
-3.9876811995,
3.2587225439,
-0.6245816033
],
[
-2.7312644523,
1.3696358992,
-1.7371253141
],
[
-3.0105971368,
0.3664927072,
-0.3237029681
],
[
-6.721199812,
0.1293530561,
-2.3354130699
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5722"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0483/MD_4123444477799140237200483.json
| null |
{"dipole-moment": 1.3896, "electronic-spatial-extent": 2001.5073, "enthalpy": -422.488474, "heat-capacity": 36.088, "homo-energy": -0.2607, "homo-lumo-gap": 0.31418999999999997, "internal-energy-298K": -422.489419, "lumo-energy": 0.05349, "polarizability": 78.81, "zpve": 0.153831, "hash": "4123444477799140237200483570514437052888906114032676029995596753657257655275676997540405170228193456351830838092438283167445142022994987314003389422949041", "id": "MD_4123444477799140237200483"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3444873482626511037673931
|
3444873482626511037673931680501761345984640537484283208021772435284983071532529512554897394068173772469909962188862973239432544689639541165770804832652867
| 2025-04-16T15:45:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.012459
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1313570209393024425400943
|
13135702093930244254009434811361692397184446187973579540843857743531583375096241637902352485130838132026098878496973669071661181448397691177484334698774947
|
8189322039558645716655010309333988344115570889601423663852027692722212993110387922396165227484423498760580216164825491607103754627279648200048601140285719
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4389780566,
0.5043696906,
-0.2895222191
],
[
0.0570805975,
0.4171295558,
-0.0117343332
],
[
-0.8192760649,
0.4463740987,
-1.2813802662
],
[
-2.2999962525,
0.2107033648,
-0.9050062109
],
[
-2.6552206322,
-1.2484063102,
-0.7517725031
],
[
-2.0148243686,
-2.2269152227,
-1.393483149
],
[
-0.9130962373,
-1.919586426,
-2.3383896347
],
[
0.4110773589,
-1.7008927747,
-1.795915032
],
[
-0.3243830029,
-0.5749242234,
-2.3104168283
],
[
1.691168627,
-0.3490840536,
-0.660734914
],
[
-0.1799708394,
-0.4855195862,
0.5685280467
],
[
-0.1942006681,
1.2845148482,
0.6088295259
],
[
-0.7175868495,
1.4404732657,
-1.7292869561
],
[
-2.5234855139,
0.741445563,
0.0287168593
],
[
-2.9627186156,
0.660646234,
-1.6577323474
],
[
-3.4862426619,
-1.4891418515,
-0.0933481752
],
[
-2.3019649882,
-3.266058557,
-1.2634273742
],
[
-0.8963455525,
-2.4873979272,
-3.2679704078
],
[
0.0963705076,
-0.1727045081,
-3.230175171
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5813"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1717/MD_1143412391069048300141717.json
| null |
{"dipole-moment": 2.9082, "electronic-spatial-extent": 1071.363, "enthalpy": -422.539325, "heat-capacity": 31.108, "homo-energy": -0.24729, "homo-lumo-gap": 0.24177, "internal-energy-298K": -422.54027, "lumo-energy": -0.00552, "polarizability": 74.91, "zpve": 0.158566, "hash": "11434123910690483001417175427187020457689000727844819504506432776989985362196047768640242535293574447920327323851624534640614493702284191239458562506093321", "id": "MD_1143412391069048300141717"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3455552282266482247615582
|
3455552282266482247615582644524472844601875513137961949883802531965383345159426889723707624386452299347946751577076559274503349831781375692319688884609442
| 2025-04-16T16:08:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.287493
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3064231925792392292141396
|
3064231925792392292141396484409358651846910195618344934277532597423346112038648364276665645521288853073327501098895179297007872949203690978716815235009284
|
335347651640953021820340675311690260642767594698092732704986652146929797243781097190669413236701071338474575849995114844939469921425230076406733178710878
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6041519732,
0.0172569844,
-0.1199261235
],
[
0.1509050289,
-0.0538314731,
-0.0887464397
],
[
-1.051981463,
-0.1204147047,
-0.0749588582
],
[
-2.488588016,
-0.1846705579,
-0.0692385378
],
[
-3.0390837614,
-0.7535690749,
-1.2206843101
],
[
-3.2900185015,
0.9344234963,
0.6041769797
],
[
-3.2502102316,
-0.4371469515,
1.2306488594
],
[
-2.5455371783,
-0.6817916858,
2.540352657
],
[
-4.3644657505,
-1.2771552465,
1.0176966932
],
[
2.05746955,
-0.6753696419,
0.5981354901
],
[
1.9847457416,
-0.2417623673,
-1.1141168246
],
[
1.9616319637,
1.0254815188,
0.1175529982
],
[
-3.7575597459,
-1.3221158818,
-0.9057114912
],
[
-2.7519498798,
1.7384472124,
1.0938672648
],
[
-4.1924433417,
1.2245356456,
0.0754137733
],
[
-2.311227408,
-1.7449118421,
2.6502551757
],
[
-1.6128164086,
-0.1161582854,
2.5906873898
],
[
-3.1800160241,
-0.3812142016,
3.3822479845
],
[
-5.1588008369,
-0.815175703,
1.3049943093
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1013"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2192/MD_2779712852800129599362192.json
| null |
{"dipole-moment": 2.4177, "electronic-spatial-extent": 1442.0125, "enthalpy": -422.506055, "heat-capacity": 38.59, "homo-energy": -0.2195, "homo-lumo-gap": 0.26226, "internal-energy-298K": -422.506999, "lumo-energy": 0.04276, "polarizability": 82.23, "zpve": 0.152414, "hash": "2779712852800129599362192984784924497180582815800640236777917129315915201317333801835281573682530073887133281348124058711073303096840430653579094248771755", "id": "MD_2779712852800129599362192"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3450970396124623151460248
|
3450970396124623151460248532695824151602196734920802768190887275623979515731860844818885550750738456177471707463852603924353908213017024879116488976734411
| 2025-04-16T21:09:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.924357
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7816858937532316716916631
|
7816858937532316716916631648046332766252277993885129989944359353343583781295754601678236817088315591130191793813951868984349704604937559760893634916151272
|
9161176384711841520315710854317417027944098758593598833852772656513915006700875364038950806215046653922953298010450971220224933148585344333264726938145815
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4217712224,
-0.0540281689,
-0.0195954638
],
[
0.0288792596,
0.2069258128,
0.0322780729
],
[
-0.3827155351,
0.8346235045,
1.196457044
],
[
-0.0737119926,
2.3219309034,
1.397801249
],
[
-1.1550071382,
2.8244876509,
2.1879197735
],
[
-1.8271749927,
1.6955837929,
2.7331545623
],
[
-0.8874999235,
0.8418604067,
3.6516055978
],
[
-0.5945996382,
-0.0353453586,
2.4339387323
],
[
-1.7736560429,
0.5727486355,
1.6719657738
],
[
1.7503851067,
-0.6631759675,
0.833483491
],
[
1.6060873985,
-0.6031625585,
-0.945498668
],
[
2.0123846538,
0.8726420862,
-0.035717148
],
[
0.8823157592,
2.5036741178,
1.9077143748
],
[
-0.0574592725,
2.8395699065,
0.4313366431
],
[
-2.7802316316,
2.0263079043,
3.1421395402
],
[
-0.0650934629,
1.3792227662,
4.1353062159
],
[
-1.458434067,
0.2952068981,
4.4075898168
],
[
-0.2684048416,
-1.0688081729,
2.432756693
],
[
-2.5580324914,
0.1258818106,
1.0773818096
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5305"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1603/MD_1072787018034421897421603.json
| null |
{"dipole-moment": 1.7354, "electronic-spatial-extent": 1049.9388, "enthalpy": -422.49986, "heat-capacity": 30.222, "homo-energy": -0.2383, "homo-lumo-gap": 0.31614000000000003, "internal-energy-298K": -422.500805, "lumo-energy": 0.07784, "polarizability": 74.12, "zpve": 0.157511, "hash": "1072787018034421897421603541235040858329125187572315010302363609983110570590041228714586373178704783912677940460138562335488330155684574395059068540276322", "id": "MD_1072787018034421897421603"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3449696939803657933621274
|
3449696939803657933621274037378276666092757102733719404900582359716687650063672445751661493989793406103969335277359021919095362450979576820583185508784666
| 2025-04-16T20:09:21
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.939578
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1242540732181614251988084
|
12425407321816142519880841082089562405829297389367159714848575198414002137101916999318202681215836035589779781890537479853483786044585103768818519714734500
|
6153498364644275399607760070341178153276476745965312387546072553687755476967910162724130928504981612766124084490329351021775563126279473098227139933293273
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.9006027602,
1.199730075,
-2.0509489418
],
[
-3.1276194675,
0.1716314559,
-0.9547939505
],
[
-4.1048923604,
0.4908864849,
0.2160889018
],
[
-3.098180883,
-0.1758868211,
1.1951861191
],
[
-2.0203897256,
-0.0615135435,
0.1030167417
],
[
-0.7891021086,
-0.9600111526,
-0.0623669668
],
[
-0.0069379445,
0.3346685452,
0.1482179497
],
[
1.1263297642,
0.6894704793,
0.1960185122
],
[
-1.1322547246,
1.1053627722,
0.2936834515
],
[
-2.5935519097,
2.1596525857,
-1.6272592331
],
[
-2.1204832255,
0.8779073018,
-2.7496408387
],
[
-3.8184537231,
1.3549361161,
-2.6274621817
],
[
-3.3855722544,
-0.8010858446,
-1.3913939826
],
[
-4.185818358,
1.5675063284,
0.3882462155
],
[
-5.1087746055,
0.0657796784,
0.1598764718
],
[
-2.8772850484,
0.3361285908,
2.1336773472
],
[
-3.3457554201,
-1.2203972114,
1.4051469933
],
[
-0.6321973946,
-1.7113137609,
0.7143471442
],
[
-0.6521991905,
-1.4153629495,
-1.0456267429
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4417"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3746/MD_6573488145722559301153746.json
| null |
{"dipole-moment": 4.172, "electronic-spatial-extent": 1176.748, "enthalpy": -422.57209, "heat-capacity": 32.138, "homo-energy": -0.27098, "homo-lumo-gap": 0.28479, "internal-energy-298K": -422.573034, "lumo-energy": 0.01381, "polarizability": 75.68, "zpve": 0.156267, "hash": "6573488145722559301153746935039745354796164519015345655046401240114013941594573691419642962662749840487987499559846043331966941145313888130052802001782806", "id": "MD_6573488145722559301153746"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3467869282070035491670433
|
3467869282070035491670433375757439499558778763497294183986110789443564078234943664629396907198910115491679328237696299367492322454408971876237213081789876
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.146611
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9092388783709582765015959
|
9092388783709582765015959717259009903564032876305488773493584160776197589164250378407095184013695904927269507930588752073754440870211076144069887446927797
|
5728864739852021876064446842638086602476505634561450646716758069963360947025344477859081139261443555183792306082119608757163132943686300358167809220910350
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3774856201,
0.1124424629,
-0.1555361036
],
[
-0.0264206027,
0.2477480923,
-0.0622232811
],
[
-0.4724008844,
0.5931054718,
1.2167785562
],
[
-1.9969012007,
0.869873635,
1.2362498376
],
[
-1.6588049115,
2.2810720143,
0.6707612813
],
[
-0.3857705443,
2.1367873178,
1.5745773932
],
[
-1.0220327187,
2.1036332175,
2.9518102449
],
[
-0.6716393834,
2.6401523996,
3.9684680566
],
[
-2.2358884825,
1.1707184551,
2.7269010416
],
[
1.7561721448,
-0.6392954132,
0.5532260199
],
[
1.6009924988,
-0.2149093752,
-1.1731513217
],
[
1.8969627002,
1.0619309333,
0.0357354144
],
[
-0.0697413524,
-0.1060416114,
1.9659151431
],
[
-2.6847588055,
0.193986451,
0.7300584532
],
[
-1.4023138911,
2.2561664431,
-0.3866267277
],
[
-2.3465084333,
3.1027624461,
0.8872354637
],
[
0.5157950889,
2.7334140794,
1.4553075837
],
[
-2.1817798952,
0.2959337698,
3.3830061757
],
[
-3.180502237,
1.6873566909,
2.921740059
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5523"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2435/MD_3546836817871745637962435.json
| null |
{"dipole-moment": 2.4074, "electronic-spatial-extent": 1173.81, "enthalpy": -422.543977, "heat-capacity": 30.879, "homo-energy": -0.23286, "homo-lumo-gap": 0.2245, "internal-energy-298K": -422.544921, "lumo-energy": -0.00836, "polarizability": 76.22, "zpve": 0.15745, "hash": "3546836817871745637962435191335937950615955340650950937412614587787878103614605278490155607064170055590255290499888744079485748379943034489165091895939694", "id": "MD_3546836817871745637962435"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3473180053830855731232692
|
3473180053830855731232692743066627973916144677019923890185715218191172323810637722884841004621472162029547176223999564492966791844824572578926024726224775
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.414797
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1450799641945115926833435
|
1450799641945115926833435027420559602978648398564284531018219461146093271690321672659283638618802023987430041393819139130928437204138038025247005250873177
|
587862395806681577271947763022918106518062006800405861755458531534342771433573163447914031130344590001068343642471019673372159165628173589970987014886599
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2744669312,
-0.0774695466,
0.2997106096
],
[
-0.9127434849,
0.4518602593,
0.833963663
],
[
-2.1414986765,
0.1774803802,
-0.1088819666
],
[
-2.5332744316,
1.6214949808,
0.1736526953
],
[
-2.9936552485,
2.0074870129,
1.6220970293
],
[
-1.8995726249,
3.0820623978,
1.3958263577
],
[
-2.5595106934,
3.7961627566,
0.1667799647
],
[
-3.0589835481,
2.6667072549,
-0.6245190915
],
[
-1.1075416877,
2.0103131106,
0.5992957964
],
[
1.0033505736,
0.1870925305,
0.8711560274
],
[
-1.0748887754,
0.1078447846,
1.8619945113
],
[
-1.7719383306,
0.0372355149,
-1.128057115
],
[
-2.8368946163,
-0.6225553778,
0.1543246082
],
[
-4.0297913388,
2.3403057865,
1.717641393
],
[
-2.7526926474,
1.2792563083,
2.3952056842
],
[
-1.509378206,
3.7394337115,
2.1758582258
],
[
-3.3981327243,
4.4354830622,
0.4606468105
],
[
-1.8515506543,
4.3752513976,
-0.4363625293
],
[
-0.4154850561,
2.342663685,
-0.178879984
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3932"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8255/MD_3053388509283242833418255.json
| null |
{"dipole-moment": 2.5146, "electronic-spatial-extent": 1043.8423, "enthalpy": -422.48291, "heat-capacity": 29.927, "homo-energy": -0.22528, "homo-lumo-gap": 0.29515, "internal-energy-298K": -422.483854, "lumo-energy": 0.06987, "polarizability": 75.13, "zpve": 0.158303, "hash": "3053388509283242833418255923544035923340600682183058165062523445043778503865821050873103659897940395454197219409750362712465937098819400419362621253193245", "id": "MD_3053388509283242833418255"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3473445510768742258288828
|
3473445510768742258288828105690962487695193211828242034990212571512360601077353554001181505531464242094972102176930844301405552432599505476847738611306667
| 2025-04-16T18:18:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.328538
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3641921737431131236145903
|
3641921737431131236145903621107696020501818211472638080211724799580648936407267542136044825871154862490978381477069675088955677815002140547728181552900654
|
10722713225886714575192053694742207202637891485186578526441275965710163246816951222201808527663406207835651277877858113460695554847495624405121835142651323
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.905035467,
-1.5940301464,
-0.5787521794
],
[
-1.8758728556,
-0.7672997545,
-1.3421559675
],
[
-0.550938024,
-1.1058817806,
-0.8684762869
],
[
-0.0350001471,
-0.131466017,
-0.0695401735
],
[
1.0332255827,
-0.2353159657,
0.457954696
],
[
-1.02748254,
1.0252613806,
0.0146097604
],
[
-1.9737012747,
0.7459133957,
-1.1347772899
],
[
-3.2325981012,
1.5193856365,
-1.3951926566
],
[
-2.0464497452,
1.6769741424,
-2.3178929132
],
[
-2.9137610746,
-1.3297548112,
0.4833140197
],
[
-3.9075543953,
-1.4248237473,
-0.9824458836
],
[
-2.6717254429,
-2.6583631746,
-0.6661695625
],
[
-1.8989749392,
-1.0297577741,
-2.4044696748
],
[
-1.5198840076,
0.9814202851,
0.9940153706
],
[
-0.501152052,
1.9793371606,
-0.0454464448
],
[
-4.0994764667,
0.9845129039,
-1.7696180814
],
[
-3.4756518298,
2.3367603435,
-0.7243750069
],
[
-2.1129201836,
1.2403438156,
-3.3093121951
],
[
-1.4803883763,
2.6016381375,
-2.2745831905
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3565"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1018/MD_8641120036372726688591018.json
| null |
{"dipole-moment": 4.4206, "electronic-spatial-extent": 1138.1884, "enthalpy": -422.586925, "heat-capacity": 31.998, "homo-energy": -0.25996, "homo-lumo-gap": 0.27747000000000005, "internal-energy-298K": -422.587869, "lumo-energy": 0.01751, "polarizability": 75.12, "zpve": 0.15704, "hash": "864112003637272668859101825211352080093753014630691877495340377328424457833029085137464245721644957683509256782430939920330770712407131450497633514850922", "id": "MD_8641120036372726688591018"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3472066947405364159996253
|
3472066947405364159996253776197242476516368614384590824927832819431691323007449985774121913870901339235656439737647407747344752173746662121475156694964724
| 2025-04-16T20:58:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.833063
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9687419836593874524099050
|
968741983659387452409905024182437754573726755495228913176251380988162990740485364016883595225923693027920955538497839683467018384646905763844253627598034
|
6666180125389490912102510981648412022116279962466127999211470269459277107350227002639490171240873593712591518153150765121373057575204344043077639651856142
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.8282071908,
5.7307906696,
2.4904924429
],
[
4.0972380792,
4.3397559736,
2.4187184533
],
[
3.0228397238,
3.7070474611,
1.5391784138
],
[
3.1859361276,
2.2132102254,
1.4287949456
],
[
4.2717305921,
1.7422707085,
0.6069624292
],
[
2.9353615042,
1.4739579416,
0.1877084424
],
[
2.5261624046,
0.009287456,
0.1874217872
],
[
1.0816362657,
-0.1588173319,
0.0813043577
],
[
-0.111671668,
-0.26546213,
-0.0104890774
],
[
4.5337296636,
6.1481354874,
2.9929790809
],
[
5.0868218394,
4.1395030466,
1.9816756286
],
[
4.0789887088,
3.876623944,
3.4195130545
],
[
2.0373518085,
3.93526668,
1.963174668
],
[
3.0647911315,
4.1615407939,
0.5441326743
],
[
3.0839329616,
1.6582638841,
2.364249368
],
[
2.6116037355,
2.0386098515,
-0.6873652533
],
[
3.023096814,
-0.496655448,
-0.6506564717
],
[
2.9029503733,
-0.4639916568,
1.1016921314
],
[
-1.1651083763,
-0.3723166468,
-0.0893863753
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_6049"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1654/MD_1542183282639102378971654.json
| null |
{"dipole-moment": 0.9686, "electronic-spatial-extent": 1901.1202, "enthalpy": -422.489927, "heat-capacity": 35.997, "homo-energy": -0.26236, "homo-lumo-gap": 0.30898, "internal-energy-298K": -422.490871, "lumo-energy": 0.04662, "polarizability": 77.98, "zpve": 0.153853, "hash": "1542183282639102378971654358918702947419090940962126068642883438796107069190628406497797207443758046937639063803121031489700920186552341512582906643115633", "id": "MD_1542183282639102378971654"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3472246535270781321498685
|
3472246535270781321498685462193237330226042617868164381485284846990311761411560579418939500180158608568262991158128792468247123072622304557177167715451897
| 2025-04-16T16:31:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.678004
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4720012761806265353349684
|
4720012761806265353349684991569578144181372236233929792641613564937637263988341479150963365368875987887109457899930751733842186631519923115703364100387031
|
8277418106660050246162738285822351272243047039857190784340599677501987368573083346323581435288110485036874092457193923729556332596203031914707681732232001
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0314410346,
0.0124720418,
0.0856006621
],
[
1.4776473482,
0.0060386753,
-0.0405022779
],
[
2.1894629264,
1.3945130028,
-0.2156822638
],
[
3.0095126139,
0.8084979234,
-1.3803756389
],
[
4.1621854232,
0.0664301404,
-0.9166448633
],
[
3.410129765,
-1.1724966493,
-0.8583103368
],
[
3.0926134577,
-1.6032037384,
0.56558503
],
[
2.0285944038,
-0.7726218915,
1.0243436599
],
[
2.1401914637,
-0.4758567629,
-1.3706137513
],
[
-0.3289060866,
0.4505698376,
1.0437306213
],
[
-0.4906705728,
0.5980813682,
-0.7165823085
],
[
-0.4236545081,
-1.0084638145,
0.0430156557
],
[
1.4929915235,
2.168167104,
-0.5548442967
],
[
2.7575750527,
1.7556594197,
0.6435550897
],
[
3.2400713336,
1.4251356472,
-2.2509961699
],
[
3.8798218404,
-1.9547926393,
-1.4626666809
],
[
2.7807169018,
-2.6584456545,
0.587636524
],
[
3.9623284783,
-1.4826876611,
1.221527246
],
[
1.5439638898,
-0.8775460288,
-2.1863992307
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2188"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9646/MD_1254170991763507390109646.json
| null |
{"dipole-moment": 1.9396, "electronic-spatial-extent": 942.4031, "enthalpy": -422.528799, "heat-capacity": 29.431, "homo-energy": -0.24268, "homo-lumo-gap": 0.31583, "internal-energy-298K": -422.529743, "lumo-energy": 0.07315, "polarizability": 73.93, "zpve": 0.15789, "hash": "12541709917635073901096465638480055177710547873359982259314350272249140627388685259292176096292666291127727434794286762015476620459984965313847354614171190", "id": "MD_1254170991763507390109646"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3471852263221670823264820
|
347185226322167082326482092717469138461192186429297567970658672136970174511855981785061961560259374199216234723753750395119167502358194159716083208501044
| 2025-04-16T16:43:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.729796
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1740771183659074147851941
|
1740771183659074147851941604499441830619466074488207728979409935271366855086063492236329868437294138513383764248440807437896584837083604966860563314332717
|
8901621815061318836306746727259605084288131769438352255873717549390952164953055226493786568277246954179114095639928471545802823902306603544196301078844518
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.126397434,
1.2936451472,
0.1264550051
],
[
-0.0864205732,
-0.091770065,
-0.3449981138
],
[
1.3420725702,
-0.1834733304,
-0.0787883142
],
[
2.3838809505,
-0.1083171656,
-1.2093674553
],
[
1.7927920728,
1.2707108776,
-1.5966566545
],
[
1.3781191896,
1.3581419771,
-0.0777442939
],
[
2.2992141636,
2.0018683067,
0.7323067324
],
[
3.6211610049,
1.574131887,
0.3325591177
],
[
3.679905967,
0.1917151088,
-0.3969866234
],
[
-0.7672027286,
1.9253802041,
-0.4969752186
],
[
-0.4416250957,
1.3473552693,
1.1766576168
],
[
1.5492047471,
-0.8119154256,
0.7931951847
],
[
2.5170248845,
-0.8987906774,
-1.9527761124
],
[
2.4747529682,
2.0328971678,
-1.9773468375
],
[
0.92171956,
1.1947715511,
-2.2463873948
],
[
4.040948273,
2.34370047,
-0.3260914889
],
[
4.2274331141,
1.5551089243,
1.241775887
],
[
4.5458460823,
0.212841095,
-1.0666777912
],
[
3.8539222137,
-0.6161124421,
0.3230844948
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0510"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2248/MD_1049985707147521747412248.json
| null |
{"dipole-moment": 1.9279, "electronic-spatial-extent": 944.5882, "enthalpy": -422.495403, "heat-capacity": 28.146, "homo-energy": -0.23766, "homo-lumo-gap": 0.30795, "internal-energy-298K": -422.496347, "lumo-energy": 0.07029, "polarizability": 73.78, "zpve": 0.159802, "hash": "10499857071475217474122481604450945114716402406375734691956111224538937091841654489075720773012399885799384097095811739488042243400408884968238621693878604", "id": "MD_1049985707147521747412248"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3471089374263761107212218
|
3471089374263761107212218659942656781329017865372065415671982497168342978177646853048552241810600545419423062369831470608854718399638224518251655979013432
| 2025-04-16T17:08:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.56339
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7081700690368253147606117
|
708170069036825314760611701448747326680885625675975947647692241544817372666835807357832511646247780468078893119673669255666130889438071708200812139589414
|
265515194397250801696881407827075940458140613369197848945276806440136094200854569942051707544969864552315866315384492654283165765334134324588456303364653
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3859498027,
-0.059150378,
-0.1799070653
],
[
0.0290203748,
-0.2541871424,
0.1463023137
],
[
-0.430967878,
0.5801898928,
1.1999132192
],
[
-1.9422933713,
0.5815501106,
1.1965691261
],
[
-2.4694355002,
0.0688935158,
2.3080562319
],
[
-1.4113295609,
-0.357595615,
3.2855408002
],
[
-1.1995078976,
0.5872906452,
4.3734576816
],
[
0.0115218277,
1.0753800741,
3.7610221071
],
[
-0.079867293,
0.0523627842,
2.6082007811
],
[
2.0587850063,
-0.3003334718,
0.6575011337
],
[
1.6174278076,
-0.726074876,
-1.0139136359
],
[
1.5845198179,
0.9795256805,
-0.488383719
],
[
-0.0293913702,
1.597507199,
1.0464992903
],
[
-2.4980391345,
0.9604153886,
0.346153898
],
[
-3.5294346947,
-0.0186171757,
2.5186479785
],
[
-1.5406396684,
-1.3722935229,
3.6770635652
],
[
-0.0715941247,
2.1281553217,
3.4575414181
],
[
0.8732482029,
0.9655847005,
4.4297103892
],
[
0.7156715435,
-0.6915377211,
2.5823819765
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5629"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5182/MD_1291058732005362759605182.json
| null |
{"dipole-moment": 1.7049, "electronic-spatial-extent": 1187.531, "enthalpy": -422.52204, "heat-capacity": 30.414, "homo-energy": -0.24497, "homo-lumo-gap": 0.24692999999999998, "internal-energy-298K": -422.522984, "lumo-energy": 0.00196, "polarizability": 76.63, "zpve": 0.157531, "hash": "12910587320053627596051822341804456863064865090017371034813518269988105126031364009646867600968716559115316034338077856034408615811157689383995984344755756", "id": "MD_1291058732005362759605182"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3470245071032032872320988
|
3470245071032032872320988481580355537506108930949008516112976904223649221590743968906318325317549476432659625844734042201903911928389066177107909719243995
| 2025-04-16T18:30:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.749942
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8076996941407943962620218
|
8076996941407943962620218190287485486283952445858030483048221167867095345906180246686887453105560265859501074881922933247082766628687763707938080894135908
|
8178675905846315562375337269426922391821157611268964475202045404823973494692896776268783564682731418919765474801663113798337097041402414092452456420557316
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4111855062,
-0.9411725467,
0.9577537272
],
[
1.474774069,
-0.0513399218,
-0.2997764135
],
[
2.1298798131,
1.2724192647,
-0.0509428817
],
[
3.3056304448,
1.7517377693,
-0.4945125864
],
[
3.5243597313,
3.1474665356,
0.0297658465
],
[
2.3854088691,
3.4219304376,
0.845606768
],
[
1.481250468,
2.3320893491,
0.8037376599
],
[
4.2780926573,
1.0960578172,
-1.3628820224
],
[
5.3175573462,
1.6170012345,
-1.7118260792
],
[
0.8466315179,
-0.4627093382,
1.7631357906
],
[
0.9221064768,
-1.8910218521,
0.7245607252
],
[
2.4156456391,
-1.1574647893,
1.3331804686
],
[
1.9936874367,
-0.5886947835,
-1.0982027171
],
[
0.4522286941,
0.1275069955,
-0.6589415569
],
[
4.4421923252,
3.2289613162,
0.6277956115
],
[
3.6004866406,
3.8843864051,
-0.7826908857
],
[
1.2749176886,
1.9756028746,
1.825303713
],
[
0.5124570923,
2.6438645388,
0.3757085489
],
[
4.0171510139,
0.0698421633,
-1.6985439463
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5317"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4623/MD_9288446995468899085164623.json
| null |
{"dipole-moment": 3.9307, "electronic-spatial-extent": 1336.5017, "enthalpy": -422.562213, "heat-capacity": 32.866, "homo-energy": -0.24264, "homo-lumo-gap": 0.18242999999999998, "internal-energy-298K": -422.563157, "lumo-energy": -0.06021, "polarizability": 82.26, "zpve": 0.155822, "hash": "9288446995468899085164623299941853976175089030636963876688939917325979821119214008460598501140813803319099142853670409320406397280795200368358693326779465", "id": "MD_9288446995468899085164623"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3475738666761386400602681
|
3475738666761386400602681540525918237770846326695495037712784249052747203911519198984328620208387590973141737285863460020774726998045665265937664416771646
| 2025-04-16T21:38:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.072333
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1095128127031612193516918
|
10951281270316121935169187342622829393008776252717504026693513801166097337128907756896404177927624107933370670141704628386410131582874856160132816853619783
|
843280568370221748711812037063747008574970053698752488094604551502580493180488806684928634022724808259137752794098338832538170348808337689619603803724589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.2245532563,
-2.4354990192,
0.0173130434
],
[
2.2084553315,
-2.1092957742,
1.0936471309
],
[
1.1108686858,
-1.1531947356,
0.6490642343
],
[
0.2875719261,
-1.705949896,
-0.3627438027
],
[
2.6378204035,
-2.0423045192,
2.5397348948
],
[
1.7985104835,
-3.2186288738,
2.0551708548
],
[
2.4485207293,
-4.4485060536,
1.8665799732
],
[
0.4200240387,
-3.3345284495,
2.4632316796
],
[
-0.7308985724,
-3.4629068165,
2.7938451797
],
[
3.8909043406,
-3.2429518429,
0.3217404817
],
[
2.7080448779,
-2.7366607602,
-0.8984593145
],
[
3.8272495506,
-1.548714748,
-0.2097231737
],
[
0.5156290574,
-0.8301213897,
1.5141631334
],
[
1.5696285563,
-0.2585147244,
0.2127061316
],
[
-0.2055500183,
-2.4280167428,
0.0441575675
],
[
3.6715679362,
-2.2789839971,
2.7690020835
],
[
2.1725214991,
-1.3124799977,
3.1939655555
],
[
2.4973294825,
-4.8879502344,
2.7230221178
],
[
-1.7424222545,
-3.5750337053,
3.0980377293
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4868"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2090/MD_1218437619114318725302090.json
| null |
{"dipole-moment": 2.5005, "electronic-spatial-extent": 1150.243, "enthalpy": -422.500727, "heat-capacity": 38.161, "homo-energy": -0.24665, "homo-lumo-gap": 0.2731, "internal-energy-298K": -422.501671, "lumo-energy": 0.02645, "polarizability": 78.63, "zpve": 0.153238, "hash": "12184376191143187253020905671782434550055372538892198780182122397839846030283129188839852183098731720525027066366310731890921873007804189343409327970888584", "id": "MD_1218437619114318725302090"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3476322550474441885517369
|
3476322550474441885517369504148478801807972500985433981445084896731023221796269329323386551627933809121855629760485380493209141748661942179233763888389782
| 2025-04-16T15:45:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.08427
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9355932673598974134169923
|
9355932673598974134169923629095183114255198546325195928333193148089356385759409495733227466635874134841466052754849950118364531842628003755095227797723183
|
8115567110688492985036840294777935156704184354122284559291577871090180294811466550028595063927371299947292051906735470164195972532376280934552497621958786
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4175865167,
1.3682005131,
-3.3779783226
],
[
0.5271270864,
0.5112106064,
-2.5135806186
],
[
-0.2241497203,
-0.7625282817,
-3.0283684769
],
[
-0.3357378708,
-1.0235831832,
-1.5126443528
],
[
-1.1743490106,
0.0447860012,
-1.0415895556
],
[
-0.6277401993,
1.1782935766,
-1.7510951066
],
[
1.1028463572,
-0.4451413888,
-1.3781953953
],
[
1.5597453245,
0.1092165843,
-0.0612760971
],
[
2.7125735285,
0.1110938027,
0.300381838
],
[
1.9195261853,
2.1421945231,
-2.7872106809
],
[
2.190153053,
0.7674523272,
-3.8669561741
],
[
0.8358379472,
1.8686143304,
-4.1606039265
],
[
-1.158410728,
-0.6196936955,
-3.5777434259
],
[
0.4349667153,
-1.4607639563,
-3.5468737273
],
[
-0.6523500806,
-1.9647480367,
-1.0671216508
],
[
-1.3816576388,
1.605715486,
-2.4232271047
],
[
-0.3087039237,
1.9519004034,
-1.0437462904
],
[
1.8766127046,
-1.0953091314,
-1.7905614805
],
[
0.7567235635,
0.5223776193,
0.5849500284
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1841"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3553/MD_9788407659821632778673553.json
| null |
{"dipole-moment": 2.9212, "electronic-spatial-extent": 1082.3535, "enthalpy": -422.541415, "heat-capacity": 31.383, "homo-energy": -0.23916, "homo-lumo-gap": 0.2089, "internal-energy-298K": -422.542359, "lumo-energy": -0.03026, "polarizability": 75.71, "zpve": 0.156791, "hash": "9788407659821632778673553565404260665293982432471154772786386991310888104702025206209356917958345803988143057635378747023079244720185340361205550548744016", "id": "MD_9788407659821632778673553"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3464550722386523055674318
|
3464550722386523055674318012971101928531834013988129911448703462769174734452640042410380926937884442337795212685859341373056984375673865524979921728273625
| 2025-04-16T17:31:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.051952
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1255044994082446718809762
|
12550449940824467188097626683372726678945857786405810711749562155183897249739722143816275506338042492095848322687618987818170704851433200928886515769222651
|
1986723898654432230324676258765846972732856203763788660129939814558979226072912469268605620939274967482671804948816213447379070117962815912077393737919540
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2013548822,
2.3075308217,
1.3863836785
],
[
1.3260196518,
1.9951206219,
1.4914594469
],
[
1.6964410114,
1.0140138151,
2.4373941879
],
[
1.0965693028,
-0.2745180605,
2.3945114313
],
[
-0.0819701865,
-0.3916547628,
1.6504779946
],
[
-0.0274167603,
-0.0224839731,
0.2756480205
],
[
1.3963591516,
0.1018519367,
-0.3402005199
],
[
1.3366480539,
1.6057524991,
-0.0421343921
],
[
-0.2236546586,
1.5285079996,
0.0673396579
],
[
-0.8314284048,
1.9579916562,
2.2054361353
],
[
-0.3704957892,
3.376405898,
1.2246966791
],
[
1.9584127402,
2.8507026642,
1.735367007
],
[
1.8516348273,
-0.9911008724,
2.0396481208
],
[
0.8182866561,
-0.5331078613,
3.4213596269
],
[
-0.7359870476,
-0.6745079211,
-0.2386140216
],
[
2.2137805661,
-0.5007651844,
0.0592836787
],
[
1.337186298,
-0.0736116492,
-1.4186443592
],
[
1.8682892979,
2.3086193539,
-0.6853103792
],
[
-0.898640678,
1.8092124987,
-0.7421434836
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0328"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2225/MD_1087232548877653548072225.json
| null |
{"dipole-moment": 1.5206, "electronic-spatial-extent": 860.3034, "enthalpy": -422.507235, "heat-capacity": 27.706, "homo-energy": -0.23944, "homo-lumo-gap": 0.31612999999999997, "internal-energy-298K": -422.508179, "lumo-energy": 0.07669, "polarizability": 73.43, "zpve": 0.160151, "hash": "10872325488776535480722254178257339116271349703860789108721630497468413484517532168807377220319464681427500501392899660179938406909319483635894851047135314", "id": "MD_1087232548877653548072225"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3465139956389692173395776
|
3465139956389692173395776292862039773178172712709230723563037773593531893312346952896493795125982884198145358018521156672052383630740073955135583871574468
| 2025-04-16T16:08:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.624697
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1315887095712183140648506
|
13158870957121831406485066947811968096421732548790136978670682315851689271999473388881985767640572316285622801632149731836821625152008043075391587613245621
|
11783620623556703494458557029044598213806968458078987962626711513707624825611480567455586990575267120163636912930737020649144082438867834815340589882670002
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.3902020966,
-2.2084641586,
1.3461467263
],
[
4.8918898401,
-0.81987384,
0.9838588449
],
[
5.6142331983,
0.3799618487,
1.5482896508
],
[
5.7370419684,
0.0463187349,
0.0813728746
],
[
3.3988372886,
-0.7194196082,
0.8254763624
],
[
2.5220375091,
-0.4213638772,
1.9831229362
],
[
2.7858787338,
0.5720706869,
1.0067073969
],
[
2.7367654582,
-1.463008077,
-0.301635077
],
[
3.2711610678,
-2.2805335324,
-1.0046588105
],
[
4.9619055815,
-2.5471239523,
2.2971655783
],
[
5.1277844354,
-2.9332590911,
0.5721924863
],
[
6.4787078852,
-2.203206221,
1.456713908
],
[
5.025591885,
1.2505405449,
1.8116484621
],
[
6.4642699524,
0.1875102028,
2.1939389093
],
[
5.2292063842,
0.6980508952,
-0.6212978037
],
[
6.6696540105,
-0.3682774567,
-0.2850381195
],
[
1.4968686091,
-0.788695862,
2.0131424292
],
[
3.0034202252,
-0.2745348676,
2.9482812063
],
[
1.6727036106,
-1.1667034295,
-0.440782301
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1619"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8583/MD_1208391903310099489608583.json
| null |
{"dipole-moment": 2.23, "electronic-spatial-extent": 1094.0777, "enthalpy": -422.522678, "heat-capacity": 34.048, "homo-energy": -0.2539, "homo-lumo-gap": 0.21637, "internal-energy-298K": -422.523622, "lumo-energy": -0.03753, "polarizability": 75.69, "zpve": 0.154358, "hash": "12083919033100994896085833020015818365822418810810499386580029816925711304520828618351371082477793247300404849063629192784712321356287997754666554671315019", "id": "MD_1208391903310099489608583"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3465295389420810149158950
|
3465295389420810149158950644201751056645356159508659593781586246325759359557807700523867421768214171096845965347206372848837118107246792457754652852824670
| 2025-04-16T16:50:04
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.805707
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6895918328683819158998564
|
6895918328683819158998564691854506891021553123629331129319934037711544462753533827286157641165150624073571197567473157001706810224509204206043140805428364
|
5625860661525291029856061182001117892646596395414097886967489674774730749503166542248216112388186511075066356288832802529895171890855775462482793626561039
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.1942392317,
1.9231509874,
-1.6794380199
],
[
-2.704071117,
0.778424551,
-0.8391801394
],
[
-2.8118332707,
-0.6924902381,
-1.3876462149
],
[
-2.8794129035,
-1.0123373062,
0.1306902779
],
[
-2.5922298093,
-2.3080202347,
0.5615831827
],
[
-4.1616307202,
-0.2817497874,
0.5375760713
],
[
-4.0405880909,
0.8906703827,
-0.0942552444
],
[
-1.8444049266,
0.1560333735,
0.3363477251
],
[
-0.5206700027,
-0.1645817986,
-0.0050429793
],
[
-2.1574593332,
2.8534869292,
-1.1014527815
],
[
-1.1833019998,
1.7118899214,
-2.0398398328
],
[
-2.837514121,
2.0946114209,
-2.5496228541
],
[
-3.6888885097,
-0.9433097496,
-1.9873793983
],
[
-1.8874168537,
-1.0342566273,
-1.8568070974
],
[
-2.7737221143,
-2.3656364874,
1.5063542519
],
[
-4.9294092744,
-0.6500660193,
1.2047206977
],
[
-4.6886904049,
1.7567581613,
-0.0795738226
],
[
-1.8929436149,
0.6933888374,
1.2934643074
],
[
-0.3912362214,
-1.0971794563,
0.2077324104
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2724"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1711/MD_2895682600256617733471711.json
| null |
{"dipole-moment": 1.7531, "electronic-spatial-extent": 1023.7591, "enthalpy": -422.531334, "heat-capacity": 34.384, "homo-energy": -0.22807, "homo-lumo-gap": 0.23518, "internal-energy-298K": -422.532278, "lumo-energy": 0.00711, "polarizability": 75.54, "zpve": 0.155585, "hash": "2895682600256617733471711355978057141238772454616545248752484556347651203325788586627444734892983617265386128100189226240279041147382892060169908285736530", "id": "MD_2895682600256617733471711"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3468559898226573483576969
|
3468559898226573483576969905479794890246438140825151933503271195774515954764915125551433439145380687265656643504741877038564596485583963092645719152940169
| 2025-04-16T18:05:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.770876
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1316964682254905815414825
|
13169646822549058154148250022912560021297581102821284737738350918013306403844005889291403802670189514145433857070801546446301894502169999344906523722780686
|
9032033290222014151145582258107731535906225943095134727690287440470435797590883802425134157397226227184174584520952713586300348924663733779951106303878784
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.5970722374,
1.6372041473,
-1.7963266337
],
[
3.1580440623,
1.291233671,
-0.4124074072
],
[
4.690693234,
1.2340819989,
-0.4366372932
],
[
5.3605443195,
1.2942357616,
0.9147919897
],
[
4.7857883458,
1.3596521902,
1.9732663258
],
[
2.592095734,
-0.053282082,
0.1243758495
],
[
2.9806676284,
-1.1573701123,
-0.6966572008
],
[
1.1394951413,
-0.002892962,
0.3016217499
],
[
-0.0573314457,
0.0339484772,
0.4125925708
],
[
2.9109894226,
0.9018138573,
-2.5459248746
],
[
1.5040163447,
1.666543435,
-1.7808279481
],
[
2.9566906981,
2.6158550107,
-2.1281303801
],
[
2.8518007006,
2.06093165,
0.3048367512
],
[
5.0310872784,
0.3169650565,
-0.938099549
],
[
5.1077942101,
2.059128056,
-1.0323223791
],
[
6.4739770371,
1.2800617668,
0.8745562131
],
[
3.0551658937,
-0.2415415485,
1.0977895081
],
[
2.368365546,
-1.1997035034,
-1.4386695187
],
[
-1.1125263783,
0.0591382997,
0.5320028765
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1374"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3995/MD_5544222771142406169943995.json
| null |
{"dipole-moment": 2.7906, "electronic-spatial-extent": 1343.006, "enthalpy": -422.524657, "heat-capacity": 37.609, "homo-energy": -0.2542, "homo-lumo-gap": 0.23257999999999998, "internal-energy-298K": -422.525601, "lumo-energy": -0.02162, "polarizability": 77.72, "zpve": 0.152533, "hash": "5544222771142406169943995371471589590592710329485861414830818829124412364556464548635246294803891891235558715565894538755075856113643942184213607355302089", "id": "MD_5544222771142406169943995"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3466124245059996736103977
|
3466124245059996736103977786784669978588877909720772446335226494858190838913476854008080724232847637240435560132131155758923129628834546698338233326139251
| 2025-04-16T17:55:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.210576
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5352504370981673120279337
|
5352504370981673120279337716963616047599629710610927919256444125418344076310643284251608199323629501119039892142734009516809879796872068442128282224311328
|
11668691434922174841986751235130251142724702822462865678083726477012778916132646572396110837651879218572914389445088788316887879059187505314360524796015515
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4223722962,
-2.1814736706,
1.2307507206
],
[
-0.8632212988,
-1.2727777824,
0.075813778
],
[
-2.3716475744,
-0.9927830287,
0.0389650715
],
[
-2.7058461336,
0.1337901328,
1.0624971053
],
[
-2.2097628266,
1.1001534911,
-0.0352299341
],
[
-2.6483207643,
0.0517064804,
-1.0806980412
],
[
-0.7722955213,
1.1981791123,
0.0042914146
],
[
-0.0629820691,
0.0420626563,
0.0992307998
],
[
1.1333343648,
0.0849698861,
0.1868811928
],
[
-0.8714659581,
-3.1736931923,
1.12592797
],
[
0.6644785205,
-2.283586746,
1.2325496884
],
[
-0.7267624259,
-1.7733466553,
2.2000261091
],
[
-0.5727016434,
-1.7608971667,
-0.8646314338
],
[
-2.9567790404,
-1.9148471724,
0.0587295789
],
[
-3.7809269163,
0.2344645275,
1.2271741389
],
[
-2.181117562,
0.1548156022,
2.0209015156
],
[
-2.5699339284,
2.1271126445,
-0.0853147243
],
[
-3.7121258544,
0.1413724918,
-1.3126351812
],
[
-2.068603402,
-0.0055693306,
-2.0059017393
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2988"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8177/MD_1030479611693664717448177.json
| null |
{"dipole-moment": 4.2917, "electronic-spatial-extent": 1016.5001, "enthalpy": -422.58447, "heat-capacity": 30.142, "homo-energy": -0.25818, "homo-lumo-gap": 0.268, "internal-energy-298K": -422.585414, "lumo-energy": 0.00982, "polarizability": 74.43, "zpve": 0.158711, "hash": "10304796116936647174481772228404538249414189833161687303444719384151162278346534501253758555513699818910018221841892969445378624407306893125613695576020347", "id": "MD_1030479611693664717448177"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3461241209108766991674060
|
346124120910876699167406014629578174344906162516553440334941338301871386485098747219193068848559090412250553124971593388709069704517824325702918494827825
| 2025-04-16T15:44:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.432312
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1258073243904881040997307
|
12580732439048810409973073571336627625124375506171311637768153693216975061597076161861769111657730136878546685679392460473907869035808851079179109320269910
|
152875063419096279333972679503502097490966812519273684364391195147072541432845612230867354555052557895242232888158411285626188938545596962275419887097905
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.0670997853,
1.3716408932,
0.097381596
],
[
1.4401556084,
-0.0297707176,
0.0286219103
],
[
-0.092860799,
0.0335913915,
-0.0042149306
],
[
1.9562613388,
-0.8595138156,
1.2184838475
],
[
1.5072303397,
-2.2126267535,
1.280142813
],
[
2.808960268,
-1.9632360126,
0.746009903
],
[
2.8439218939,
-1.9043679068,
-0.7725565226
],
[
1.5685606317,
-2.1093641209,
-1.383636811
],
[
2.0118713724,
-0.765878693,
-1.1968944831
],
[
1.7349497352,
1.902642903,
0.9954202242
],
[
3.1614833173,
1.3230619676,
0.1206912712
],
[
1.7756171243,
1.9711266656,
-0.7711890953
],
[
-0.4826851635,
0.5282352083,
0.8918049125
],
[
-0.4419816196,
0.5967693612,
-0.8762427255
],
[
-0.5061852803,
-0.9756972526,
-0.0528531745
],
[
2.0845923758,
-0.3711188112,
2.1838451681
],
[
3.6454792627,
-2.3751339485,
1.3030856134
],
[
3.7058931328,
-2.273414955,
-1.3207971373
],
[
2.1835587661,
-0.2044851734,
-2.1146534495
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1461"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0751/MD_2513714210216795241540751.json
| null |
{"dipole-moment": 3.1384, "electronic-spatial-extent": 973.7177, "enthalpy": -422.518645, "heat-capacity": 31.749, "homo-energy": -0.25825, "homo-lumo-gap": 0.31538, "internal-energy-298K": -422.519589, "lumo-energy": 0.05713, "polarizability": 73.14, "zpve": 0.156124, "hash": "2513714210216795241540751671303001061883063343638594278366520209221548777826600151899819019774517969448379421196305426856465715224681796434155500287968226", "id": "MD_2513714210216795241540751"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3477460062454718356208842
|
3477460062454718356208842119565121709943954942297697916637257219723869786988224489977114362561543867185967096134169419030477447627359249629505943883914672
| 2025-04-16T16:32:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.204571
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2274432824390715004588132
|
2274432824390715004588132888746614372645209934970077380427418223440525116993850044360851724459148547034436358495572234585343409811972812542148726403050543
|
8261605808009416412386658712295735113784965758133153489773420595690901339002724706471941577723652723865522400062289381918065554781860200711227498495635395
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.2420263347,
-0.6233075955,
-1.0148575672
],
[
1.1055240331,
0.375341418,
-0.901559604
],
[
1.0421106673,
1.2046661304,
0.3744986324
],
[
2.2503614616,
1.4233745968,
1.2784885784
],
[
2.7180485612,
0.1917965745,
2.0614015755
],
[
3.1477649795,
-0.8997349047,
1.26029618
],
[
2.199515294,
-1.3866870476,
0.33138462
],
[
0.8725926386,
-1.269870028,
0.809044248
],
[
0.2908015556,
-0.1041221674,
0.26593401
],
[
2.0492895319,
-1.3122985533,
-1.8437487404
],
[
3.2307553208,
-0.1816845438,
-1.159980218
],
[
0.6496246716,
0.759002181,
-1.8065857949
],
[
0.4002813003,
2.0772019907,
0.2817229075
],
[
3.086943017,
1.825069462,
0.6923860542
],
[
1.9963374662,
2.1901322071,
2.0205099752
],
[
3.5901246071,
0.4527836394,
2.6679667669
],
[
1.918626605,
-0.1326927909,
2.7387811017
],
[
2.4244853411,
-2.4514589057,
0.2265924332
],
[
-0.7911718166,
-0.1455435831,
0.2961972813
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0141"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9531/MD_2128320703863581661779531.json
| null |
{"dipole-moment": 1.9318, "electronic-spatial-extent": 896.3168, "enthalpy": -422.549771, "heat-capacity": 27.592, "homo-energy": -0.24083, "homo-lumo-gap": 0.31706999999999996, "internal-energy-298K": -422.550715, "lumo-energy": 0.07624, "polarizability": 72.86, "zpve": 0.161037, "hash": "2128320703863581661779531805678007237540756561965732053092498902822224201961513460958422279096751455106322053134113608206619331472766557383015138980875710", "id": "MD_2128320703863581661779531"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3484891466854146146045859
|
3484891466854146146045859350298023752978975100055375124837711012880650000222665776875128221952974227077947910974996238459845254058764832582451613106649808
| 2025-04-16T20:15:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,495.772644
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1124559453164918747539691
|
11245594531649187475396918908122321070915442491082256352192662301017179276676595534305998732522011207524268699791362416584496288225857131295333874488396950
|
3771207481446303450007173654057134634532543269367205544929674917694290940205191432242874167589282973504143385349428967956087930835617594917775131128969966
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0053248426,
-0.0161124459,
0.094066993
],
[
1.5012921482,
-0.0868937963,
0.1001039598
],
[
2.0219290054,
-0.8586810791,
-1.0761190675
],
[
2.97854886,
-1.4092552592,
-0.1736372641
],
[
4.1568824887,
-0.5296808589,
0.3606277186
],
[
3.6876238874,
-1.4016726706,
1.532069247
],
[
3.6562217484,
-2.641000543,
0.4951846754
],
[
2.1940225544,
-1.1388754258,
1.0842526802
],
[
1.2703024473,
-2.1230796746,
1.4950680622
],
[
-0.3563794908,
0.5654512182,
0.9539219315
],
[
-0.3452177295,
0.4852166093,
-0.8174189965
],
[
-0.4394751351,
-1.0146445898,
0.1394358297
],
[
1.9449147106,
0.9115403855,
0.0945084263
],
[
5.1417613565,
-0.7589305264,
-0.0487437407
],
[
3.9986877407,
0.5451998628,
0.4455910528
],
[
4.109957976,
-1.4400320113,
2.5383610626
],
[
4.6314211441,
-2.9625834207,
0.1210526951
],
[
3.0075339597,
-3.4703766606,
0.763753042
],
[
1.0466115804,
-1.9384041738,
2.4118907623
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3922"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5033/MD_2834618954887657340985033.json
| null |
{"dipole-moment": 2.7152, "electronic-spatial-extent": 995.0863, "enthalpy": -422.421057, "heat-capacity": 32.428, "homo-energy": -0.2341, "homo-lumo-gap": 0.30296, "internal-energy-298K": -422.422001, "lumo-energy": 0.06886, "polarizability": 76.39, "zpve": 0.155682, "hash": "2834618954887657340985033387568457359899349639594232611759755797624445129453308205253749558226528616940508456521032054141670893405676367892089505188053788", "id": "MD_2834618954887657340985033"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3484996013640046438457718
|
3484996013640046438457718783066040520705988020018037191632241796402751071887694098796619530156710336904064508807514158856187173334758511320196067058035136
| 2025-04-16T16:54:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.757026
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2706815087095643599689890
|
2706815087095643599689890178336484760572577081478060072749218936142972370934865625140921143496485738640010322422406419001028773046787943221185470532111108
|
1730893709944286233283380501418393958998166517161919773292884586473960403790150029315165292228095556420612800469353693424902062200584079083762413459407085
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.7290963252,
-2.3144480344,
-1.0301568778
],
[
3.2636837174,
-1.444961438,
0.1229231762
],
[
4.7785412342,
-1.4134260799,
0.0206862202
],
[
5.5370522363,
-1.9633637724,
0.7745704898
],
[
2.7045828886,
0.0027405713,
0.0759224333
],
[
3.2269093628,
0.8576242418,
1.2589413134
],
[
2.7782045433,
2.190857629,
1.199070625
],
[
1.2440758635,
0.0290780331,
0.0780906745
],
[
0.0436362429,
0.0851814691,
0.1419082283
],
[
3.1004650893,
-3.339361971,
-0.9453161519
],
[
1.6370346607,
-2.335830653,
-1.0120627752
],
[
3.0430252314,
-1.9172914559,
-2.0022831179
],
[
3.0067925376,
-1.9045729055,
1.0826873471
],
[
5.1568015153,
-0.8454628274,
-0.8645828512
],
[
3.0556809728,
0.4815026367,
-0.8497552254
],
[
2.943366968,
0.3672155672,
2.2031584994
],
[
4.3202573012,
0.8991737899,
1.2230050469
],
[
1.813660562,
2.1684853617,
1.203717425
],
[
-1.0176867324,
0.1224209679,
0.1713435903
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4708"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6648/MD_9643321922434498431506648.json
| null |
{"dipole-moment": 2.9912, "electronic-spatial-extent": 1410.0284, "enthalpy": -422.523465, "heat-capacity": 37.514, "homo-energy": -0.25519, "homo-lumo-gap": 0.22456999999999996, "internal-energy-298K": -422.52441, "lumo-energy": -0.03062, "polarizability": 78.62, "zpve": 0.152821, "hash": "9643321922434498431506648545319733104363061582897843147013410939652387959306493150988169756445334869094304887301247211664163714802178049029946299038607797", "id": "MD_9643321922434498431506648"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3488973099279859324565709
|
3488973099279859324565709051197217897406168626425585147628693201699170212948933413079477431170649268171797327189559322071229829198054951796966591440983178
| 2025-04-17T17:45:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.824229
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9725301214199884261403463
|
9725301214199884261403463280787055913654254771472122144507109760416527975323963116473422931140744825146319843609510547882740213297796389029010609257421077
|
13188721428321152532070730978363015812132327122300701671151081357752706467259747987364287460886350146020417044996859805717906194784428806191406786283451554
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5097267361,
-3.0658978206,
-1.6341867878
],
[
-0.8823482538,
-1.7348081401,
-1.4065649079
],
[
-2.3934391725,
-1.3730963735,
-1.4578342776
],
[
-2.3055518717,
-0.7427102428,
-0.0379274976
],
[
-2.291167482,
0.8037218493,
0.0482981444
],
[
-0.8441305412,
1.2366474239,
-0.2461774764
],
[
0.0200126453,
0.0564507696,
0.2188636638
],
[
1.1564805674,
0.1201065303,
0.6124065722
],
[
-0.8200428858,
-1.2027772272,
0.0804234596
],
[
-1.033176604,
-3.6324965757,
-1.0569302481
],
[
-0.2652344541,
-1.1465559609,
-2.0919115732
],
[
-2.7049206548,
-0.7100547431,
-2.2707004668
],
[
-3.0209771355,
-2.2690289153,
-1.4949500869
],
[
-3.0073815566,
-1.1703599448,
0.6798433222
],
[
-3.0216973914,
1.2595130057,
-0.6266809401
],
[
-2.5596463264,
1.1094442584,
1.0652532147
],
[
-0.675167449,
1.3607661952,
-1.3249942624
],
[
-0.5341654356,
2.16572724,
0.2351581936
],
[
-0.5441842021,
-1.9690977984,
0.8058326244
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4262"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2425/MD_2485155174587995486112425.json
| null |
{"dipole-moment": 3.7269, "electronic-spatial-extent": 1130.4089, "enthalpy": -422.568236, "heat-capacity": 31.324, "homo-energy": -0.23266, "homo-lumo-gap": 0.21545, "internal-energy-298K": -422.56918, "lumo-energy": -0.01721, "polarizability": 75.01, "zpve": 0.157702, "hash": "2485155174587995486112425974903440223647646463248917472611105435467211053104634131957492599497654001931817167915958053708888170761242563942463977193683247", "id": "MD_2485155174587995486112425"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3483658372642724976959933
|
3483658372642724976959933515606377886884371973728277818007933369233424583527138732400147895731913639903588885742321092310346179032677620357107508764370916
| 2025-04-16T17:08:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.923296
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5748361759084657164907278
|
5748361759084657164907278797570039223256701013668008611461794223970320455534059666113443251643422862201114818125256025111015706890704174273397209704706863
|
12641356783265336539087485242408679541208481976012588193421323993332684593026556457584273723233658228139179116321565388978503352623419578835854696529026525
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.1043368177,
-2.1662563401,
-3.9511459976
],
[
3.3464195588,
-1.6624482561,
-2.5336114665
],
[
3.5118501384,
-2.8053053462,
-1.7082252781
],
[
2.1839893829,
-0.7865197603,
-2.0293901547
],
[
2.5150818791,
-0.0748072332,
-0.7255252473
],
[
1.6225523452,
-0.191427155,
0.4470328678
],
[
2.8228128732,
-0.9582144194,
0.3886944754
],
[
3.3819826193,
1.0759725398,
-0.8314929735
],
[
4.0959453266,
2.0344839598,
-0.957590896
],
[
2.1648737448,
-2.7262741289,
-4.0041386075
],
[
3.0601633689,
-1.3350929111,
-4.6615026966
],
[
3.9149038203,
-2.8369008391,
-4.2481794221
],
[
4.2647196728,
-1.0502525072,
-2.5278476852
],
[
3.4622240949,
-2.5129303431,
-0.7897777306
],
[
1.9264381039,
-0.0312879295,
-2.7793615752
],
[
1.3101085375,
-1.430378181,
-1.8827053529
],
[
1.6183068498,
0.5979652946,
1.1954547439
],
[
0.6962596693,
-0.7547493166,
0.3453012761
],
[
4.7316058166,
2.8798215527,
-1.0571558393
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1317"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0496/MD_1236248174621732729260496.json
| null |
{"dipole-moment": 2.9055, "electronic-spatial-extent": 1317.7183, "enthalpy": -422.495097, "heat-capacity": 36.551, "homo-energy": -0.25324, "homo-lumo-gap": 0.26769000000000004, "internal-energy-298K": -422.496041, "lumo-energy": 0.01445, "polarizability": 78.03, "zpve": 0.153517, "hash": "12362481746217327292604965085158928098084388966902740922592330128255209962669945114778473827561616012206840668233832520391274911921688865353127019103801536", "id": "MD_1236248174621732729260496"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3478018578485281584804328
|
3478018578485281584804328189564810648839255612356542127389890449673317999780328243087791622905885746369380646980093599480426520554434614979528514344468751
| 2025-04-16T18:22:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.740808
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4140386990390808420352849
|
4140386990390808420352849839023954597517113362591662038590523046232028022488002235695758257186949272092680510931781259708467117239138234993969911312067511
|
12981374207063396876319572994777663995603529828057395060181872486138842708399956938639983814429026769359668013088098285405651841703873150459372530148745694
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.9269294005,
0.5856626163,
-0.0896919955
],
[
0.5259853886,
0.8168149201,
0.0443340988
],
[
-0.2442249132,
0.4384904478,
-1.1896164212
],
[
-1.2148735793,
-0.4780327313,
-1.1990047045
],
[
-1.970857565,
-0.7658181672,
-2.4416647153
],
[
-1.4400528627,
-1.735044071,
-3.4923814922
],
[
-1.3602020876,
-0.249600526,
-3.7140931553
],
[
-0.0869108223,
0.323260096,
-3.6328733479
],
[
0.1335651494,
1.1299242741,
-2.4822887109
],
[
2.0419950779,
-0.348618656,
-0.2944145348
],
[
0.1103448094,
0.2908789732,
0.9169649047
],
[
0.4381294887,
1.8929359122,
0.2404425849
],
[
-1.4889742982,
-1.0078513081,
-0.2887962625
],
[
-3.0528822114,
-0.7148597444,
-2.3530079852
],
[
-0.5009477352,
-2.2334008446,
-3.2813661849
],
[
-2.1590422508,
-2.3129072912,
-4.0630333631
],
[
-2.0020202947,
0.2075634167,
-4.4652978001
],
[
1.2029792068,
1.3570844773,
-2.4783467765
],
[
-0.408037041,
2.0880924363,
-2.5670481285
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5357"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9751/MD_4510562072908094458829751.json
| null |
{"dipole-moment": 2.0808, "electronic-spatial-extent": 1246.8507, "enthalpy": -422.528461, "heat-capacity": 31.768, "homo-energy": -0.23484, "homo-lumo-gap": 0.24004999999999999, "internal-energy-298K": -422.529405, "lumo-energy": 0.00521, "polarizability": 78.48, "zpve": 0.157743, "hash": "4510562072908094458829751997541319474459424681603940814851808040682791247538889182028226863111774341155536864993810781148097185210864325005276245051345032", "id": "MD_4510562072908094458829751"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3487928611468889194194118
|
3487928611468889194194118704659915591371939131453677087362028055880946807933075650172431953517062473803977315138909434619166358220535151297894686233152836
| 2025-04-16T18:30:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.999869
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8735440725499957255086565
|
8735440725499957255086565981681080946704294009859920316252559896887386944168489308429216152578443100256134684890014912216054168500533286084451641560354511
|
3322425292985699957061855948896010237355124945853905915986510886022199738787249937265669412499837963430087452073734441008105578046719606570754282022300582
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6095052912,
1.3468239467,
1.3372739438
],
[
-0.6488338767,
1.292852729,
0.376283199
],
[
0.2915478793,
0.5643363445,
-0.6072167765
],
[
0.5258907573,
-0.9263777594,
-0.2619455475
],
[
1.9647299382,
-1.0452754114,
-0.2285653131
],
[
2.4384064158,
0.2421204139,
-0.6136390469
],
[
1.9601295459,
0.4848055611,
-2.0948794398
],
[
0.5100862057,
0.6957679394,
-2.0080521572
],
[
1.4840328391,
1.2366700324,
0.0448321316
],
[
0.7378309655,
2.2608215606,
1.9175823457
],
[
0.6728574548,
0.4878259733,
2.0056569033
],
[
-1.5469118831,
0.7712673547,
0.7146334875
],
[
-0.9151554505,
2.2937840915,
0.0296536132
],
[
0.1160322782,
-1.2476551312,
0.7012655149
],
[
0.1075048652,
-1.5548832107,
-1.0555517089
],
[
3.5187551706,
0.2840313376,
-0.4735057444
],
[
2.4237652851,
1.3613744105,
-2.5624219817
],
[
2.1639858022,
-0.4032324689,
-2.7003046892
],
[
1.6117954262,
2.2392221964,
-0.3713526139
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0521"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0124/MD_1156345478464199455650124.json
| null |
{"dipole-moment": 1.4475, "electronic-spatial-extent": 902.2067, "enthalpy": -422.50566, "heat-capacity": 27.871, "homo-energy": -0.23757, "homo-lumo-gap": 0.30464, "internal-energy-298K": -422.506605, "lumo-energy": 0.06707, "polarizability": 73.79, "zpve": 0.160023, "hash": "11563454784641994556501248522180514103480566146789801218372753721553898820281473667497989868485392339515253266546096310135229891283146272610856990248117137", "id": "MD_1156345478464199455650124"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3508298937538718411145769
|
3508298937538718411145769335283850626527859699204114403915283403614185556517249121108225433367299522392278100441823189286850792646687019286072430384560526
| 2025-04-16T17:11:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.881727
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2553471772980375157391231
|
2553471772980375157391231928199272926296167079275844463428324237539972717088108746630952686640007918631950071389937173706987016211673685458772564315278475
|
7166639820729962453573850290889270459238402938347221541764330001222023860503209276316379406299635903769142453548812641603407426660089656613225286463454304
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4647937014,
2.3449826971,
0.9085734105
],
[
-0.8974323252,
1.1762233285,
0.0271778606
],
[
-2.3582945237,
0.7016980243,
0.2007431892
],
[
-2.3492052645,
-0.8039473027,
-0.0627765116
],
[
-1.7058918909,
-1.278947368,
-1.3086809155
],
[
-2.1481177992,
-2.511468293,
-1.7802977961
],
[
-0.8983966389,
-1.2857235486,
0.0010218437
],
[
-0.0488449455,
-0.0918854972,
0.2647413316
],
[
1.0981654721,
-0.0968638666,
0.6442329709
],
[
-0.6605696597,
2.1295160519,
1.9642755606
],
[
0.608567579,
2.5194388853,
0.8001749696
],
[
-1.0001244413,
3.2617003122,
0.6440471807
],
[
-0.7279951621,
1.4532809728,
-1.024554241
],
[
-2.6777775687,
0.8797763272,
1.2340838208
],
[
-3.0577762576,
1.2339661203,
-0.4521318602
],
[
-3.1399616312,
-1.4238178361,
0.3435032307
],
[
-1.4320537944,
-0.5590209124,
-2.0804795893
],
[
-1.4116698072,
-2.9473410344,
-2.2226302157
],
[
-0.6049788494,
-2.2506592004,
0.3939484407
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2969"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8501/MD_4478386052544121200518501.json
| null |
{"dipole-moment": 2.084, "electronic-spatial-extent": 1232.156, "enthalpy": -422.570161, "heat-capacity": 32.862, "homo-energy": -0.2348, "homo-lumo-gap": 0.22393000000000002, "internal-energy-298K": -422.571106, "lumo-energy": -0.01087, "polarizability": 76.2, "zpve": 0.156814, "hash": "4478386052544121200518501763439694794667792317744305208079297703095078535018071781667398710065372876957238589048224813268132484586847402650565631675556217", "id": "MD_4478386052544121200518501"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3512507889363766934039316
|
3512507889363766934039316056735361023587884355702111090905254552335068746367460042326466981240223756444057801634284587683912086916432918852749186049080517
| 2025-04-16T15:45:03
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.76538
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8004346543209298359014251
|
8004346543209298359014251703110805679892812528977339889906508889466233893945701879313493257805047851016210812694556654675881872790728065605676133048809414
|
11282698998492964014359029301108069351577125791195364295778771155621747430071818943977468605712907399767288879188582791191362325844102688866867893628780631
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2429624342,
-0.1060228651,
4.5668103717
],
[
0.3132310699,
-0.3987362298,
3.2040677098
],
[
0.2326343469,
-1.8316158388,
2.7404572077
],
[
-0.9259663908,
-0.8789615929,
2.4904326737
],
[
-0.9915944209,
-0.2066856202,
1.1279042471
],
[
0.4246764335,
0.3313255279,
0.919908043
],
[
0.8864483348,
0.9647421432,
-0.3154879538
],
[
1.2474039664,
-0.3866801154,
-0.0162504298
],
[
1.0325545874,
0.5904830397,
2.2940948122
],
[
1.0762743236,
-0.3707806037,
4.9712488591
],
[
0.8405593424,
-2.1628720703,
1.9044891114
],
[
0.0755112961,
-2.569827605,
3.5191849632
],
[
-1.8380753668,
-1.0386136963,
3.0530101537
],
[
-1.2694973619,
-0.8760993597,
0.3081940643
],
[
-1.713243971,
0.6192548896,
1.1518230674
],
[
0.1959437491,
1.0911226593,
-1.1492977484
],
[
1.7031155044,
1.685738776,
-0.2833362155
],
[
2.1206677106,
0.4743389996,
2.266280559
],
[
0.8009882622,
1.605422932,
2.6396225341
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2021"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5626/MD_9446802041777477350195626.json
| null |
{"dipole-moment": 0.8477, "electronic-spatial-extent": 1103.0884, "enthalpy": -422.530893, "heat-capacity": 31.868, "homo-energy": -0.25672, "homo-lumo-gap": 0.33508, "internal-energy-298K": -422.531837, "lumo-energy": 0.07836, "polarizability": 74.65, "zpve": 0.157046, "hash": "9446802041777477350195626924412192832808566651408895698372494650882259781565265042938055849170387163702901268144962523745786400964555211552273387023441186", "id": "MD_9446802041777477350195626"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3505180482644629813954701
|
3505180482644629813954701570290504400071813716206266327562450465888236992538066399763451846886809650083093634290458039987750132308489188052286304146375047
| 2025-04-16T17:12:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.250894
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1200264201806480927234484
|
12002642018064809272344849134215615615687829895942590319853728282920752494145757600511645218642115391755948166973085976075888934822177778113261009822700794
|
11895447760449316243591094730740074989587639644672472237206173094721319343876068889853185368853171064126541192081883938135798276510580094562930261322151604
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9021475999,
2.5160743337,
0.2112039497
],
[
0.4101859263,
1.9299507675,
0.6100124626
],
[
0.7976214137,
2.0198646046,
1.9878162893
],
[
1.6795785204,
0.8710814772,
1.8023564135
],
[
3.0699661048,
1.4250423296,
1.5348892572
],
[
2.9023125476,
2.2107712264,
0.3468629532
],
[
1.6778363448,
1.8214408097,
-0.2331284565
],
[
1.0908403343,
0.5878447814,
0.3962570609
],
[
0.7138442947,
-0.7246086747,
-0.2207561526
],
[
-1.7237024033,
2.0680271641,
0.7796717179
],
[
-0.9083908418,
3.5962328609,
0.394096824
],
[
-1.0873099291,
2.3519096681,
-0.8546544589
],
[
1.5825810306,
0.1310062296,
2.5987432465
],
[
3.4146636369,
2.077438014,
2.3425841419
],
[
3.8079161413,
0.6231721495,
1.3722891429
],
[
1.6288624306,
1.9926742145,
-1.3028805836
],
[
0.0080212461,
-1.2797324228,
0.4073183967
],
[
0.2421913288,
-0.5754551963,
-1.1973929594
],
[
1.5946007534,
-1.3588789169,
-0.3774850054
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2249"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4360/MD_1296316833372921961634360.json
| null |
{"dipole-moment": 2.2746, "electronic-spatial-extent": 1003.1651, "enthalpy": -422.511364, "heat-capacity": 31.597, "homo-energy": -0.21025, "homo-lumo-gap": 0.292, "internal-energy-298K": -422.512308, "lumo-energy": 0.08175, "polarizability": 74.95, "zpve": 0.156313, "hash": "12963168333729219616343607891474139616121619307484762685046908597120802778527970614311124518796876388497692181648946162306701157167096750781592342715146304", "id": "MD_1296316833372921961634360"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3505398924622166259459860
|
3505398924622166259459860755079000186530426395650527871171091989084271167749993084468228379384581641443534273282988613985977623531365576091134481945907381
| 2025-04-16T17:10:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.281852
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7808704955829592854450317
|
7808704955829592854450317697903242769696247508090708552249114084966386671741334799358197903908771279502226295731298364984709243641072851321848500771466844
|
2640077024558576004521863955837316358089947801320823050429159842906133722821783124096617556066309835820982620383520978093275783112442854779982888435258184
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7938252801,
2.173942102,
-0.4246699894
],
[
0.2541125711,
1.0892552479,
-0.4866691503
],
[
0.043356353,
-0.0940816489,
-0.5309368075
],
[
1.4965589304,
1.6353359494,
-0.4691106959
],
[
2.5757328145,
0.718669371,
-0.5118943104
],
[
3.881359522,
1.3935934908,
-0.7782801963
],
[
5.0186058688,
0.3728203872,
-0.6688560126
],
[
4.3226282991,
-0.5020539136,
-1.7682691699
],
[
3.2003515548,
0.5355579264,
-1.8622770164
],
[
-0.6874404746,
2.7432375309,
0.5032757474
],
[
-0.6600740545,
2.8755716583,
-1.2527055759
],
[
-1.7844254685,
1.7235708011,
-0.4714411374
],
[
2.4664212415,
-0.1076460777,
0.1860867946
],
[
3.9654854915,
2.4708003672,
-0.703314651
],
[
5.9781347097,
0.769897089,
-1.0058078872
],
[
5.1581937037,
-0.0872284513,
0.3150711184
],
[
4.9198504331,
-0.571146021,
-2.6795960116
],
[
4.0149628875,
-1.5112201535,
-1.4755119191
],
[
2.673843127,
0.8464787048,
-2.7560903595
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1162"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1440/MD_6144514816565311799671440.json
| null |
{"dipole-moment": 1.9325, "electronic-spatial-extent": 1465.4111, "enthalpy": -422.545353, "heat-capacity": 32.36, "homo-energy": -0.25865, "homo-lumo-gap": 0.27484, "internal-energy-298K": -422.546297, "lumo-energy": 0.01619, "polarizability": 76.94, "zpve": 0.155574, "hash": "6144514816565311799671440445000707601560213059831850918664750591534168378015700498995382099940574383947100959248614990370990013831868177736192597797137717", "id": "MD_6144514816565311799671440"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3498439520797015447075434
|
3498439520797015447075434516758662787768056759239421222638984863427872799639999102970188546944863001827817550136991948979890394655399254240596204947071701
| 2025-04-16T18:56:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.740762
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9005412082042930723420986
|
9005412082042930723420986090914466003672394827381415081556764759656326281409425560826437593272461586701484384143544973825619262868300524241010335729960536
|
12469448686343004475426225020935155851180089433848152852960895946079957469001559292501614690575327158937313972488846467607373160745038011685758278673086611
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.7283194798,
0.1703654826,
0.1330895001
],
[
0.3434803847,
0.0997633814,
-0.1778533916
],
[
0.0758741551,
-0.0046809081,
-1.6735629397
],
[
0.3387956982,
1.2961903995,
-2.435158921
],
[
-0.6302034645,
1.3210623323,
-3.6587188667
],
[
-1.4538764536,
0.0377330673,
-3.5907450161
],
[
-1.4222880496,
0.2057120834,
-2.0471819675
],
[
-1.0773126778,
1.7551673954,
-2.2854703456
],
[
-1.5503211207,
2.9306225175,
-1.7669665825
],
[
2.0601800905,
1.0056628748,
-0.2104621946
],
[
-0.0254418144,
-0.8002049766,
0.326924502
],
[
-0.2051146088,
0.9599556944,
0.2381752717
],
[
0.5419364754,
-0.9150039284,
-2.0701844267
],
[
1.2325134453,
1.9085300287,
-2.4572149554
],
[
-0.3965597161,
1.9395193563,
-4.5161289706
],
[
-2.457235568,
0.1826922451,
-4.0020948225
],
[
-1.0236390508,
-0.8858583475,
-3.9934199814
],
[
-2.2123482863,
-0.2009165166,
-1.417518834
],
[
-2.3925876684,
3.1378593883,
-2.1881858777
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5463"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4073/MD_4574749227558946177444073.json
| null |
{"dipole-moment": 2.6771, "electronic-spatial-extent": 1150.3559, "enthalpy": -422.492173, "heat-capacity": 32.266, "homo-energy": -0.23799, "homo-lumo-gap": 0.30582, "internal-energy-298K": -422.493117, "lumo-energy": 0.06783, "polarizability": 74.82, "zpve": 0.157074, "hash": "4574749227558946177444073154777095652773810334261415174392498188033501064867874580864767492992063733938200139696106904648146626103429256091465561228375894", "id": "MD_4574749227558946177444073"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3500206402748093045115831
|
350020640274809304511583117079719745969177481124748443751145380136945539546951755182703226298354144060214802209249306635642856442326361027497625351940061
| 2025-04-16T15:45:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.94298
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8889313692348499224935928
|
8889313692348499224935928159559020947674760739304861242244190979725400757750450571195437907485956201066238948089785559252666680234755722724130938128199903
|
9414221395871241525270053813069693243313750752225128292134412512661978996172061636895123624606122944091457532546171394260799581749594412815318391885299732
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.9140633119,
0.049007475,
3.410849614
],
[
1.7793057612,
-0.0048726521,
2.218134049
],
[
1.9029935547,
-1.3194634688,
1.4506315333
],
[
0.8232867956,
-1.714019233,
0.4243076713
],
[
0.4555624399,
-0.6201561302,
-0.5847424897
],
[
-0.288592945,
0.5740949004,
0.0800496417
],
[
1.0760407483,
1.2873657696,
0.2279404638
],
[
1.6276974603,
0.3606033256,
-0.8879615323
],
[
1.6439697292,
1.1657793047,
1.5354653741
],
[
2.8773884486,
-1.279006413,
0.9482478189
],
[
1.9829768726,
-2.090069829,
2.2190754515
],
[
1.1956182598,
-2.5967898285,
-0.1078056147
],
[
-0.0855062942,
-2.0320785072,
0.9496819751
],
[
-0.0396058467,
-1.0648810319,
-1.4514046135
],
[
-0.939368849,
1.1014363544,
-0.6220265252
],
[
-0.8414512671,
0.3863296915,
1.0049993384
],
[
1.1115835608,
2.3603100955,
0.0377779705
],
[
1.5059978262,
0.8464928404,
-1.8597363331
],
[
2.6576198629,
0.0085527366,
-0.8059340633
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0708"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7162/MD_1135212129002040278887162.json
| null |
{"dipole-moment": 4.4261, "electronic-spatial-extent": 1031.2961, "enthalpy": -422.574843, "heat-capacity": 29.444, "homo-energy": -0.25807, "homo-lumo-gap": 0.26654, "internal-energy-298K": -422.575788, "lumo-energy": 0.00847, "polarizability": 74.63, "zpve": 0.159407, "hash": "11352121290020402788871622575146045727272307788565611588695220203751118422618923945184080867691738215334179007760676597049789865016669930871184879379392003", "id": "MD_1135212129002040278887162"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3517154614244666503766209
|
3517154614244666503766209193187410301374433664581201630793920640767120062204869454673517103323578778582910953745730970775811478787515286496159610887087825
| 2025-04-16T16:09:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.852701
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1006111900466186590461739
|
10061119004661865904617393466899003916437062969906818386522483709085906301413509424927872093687022856612214353800217192591187316600966571176881465316616919
|
4801108031896447941281688198690260813043880188047019090902681267666849124733674577639955581852035406025048579276203150552681635864069782221637230613667497
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0419221075,
-0.009816982,
-0.1412143681
],
[
1.4478282437,
0.02280239,
0.0718022115
],
[
2.2606397411,
-0.9158976895,
0.9295227277
],
[
3.173800764,
-0.2231357609,
1.7371626641
],
[
2.9017556375,
1.1736051646,
1.6047217235
],
[
2.2453681991,
1.3451787039,
0.2252297162
],
[
3.2618010054,
1.2498244124,
-0.9241426698
],
[
3.5717673497,
-0.1388950746,
-1.0576303873
],
[
2.4754604999,
-0.8704262316,
-0.5790711158
],
[
-0.5760770745,
0.4592835601,
0.6932579393
],
[
-0.3264854648,
0.5153852069,
-1.0604016972
],
[
-0.4035909547,
-1.0395088272,
-0.2256533658
],
[
1.8391483831,
-1.8039584194,
1.3913728007
],
[
2.2182690708,
1.5040701,
2.4022188423
],
[
3.8477139772,
1.7137202545,
1.7106924561
],
[
1.6206308704,
2.2391288921,
0.163225441
],
[
2.8250212586,
1.6324624272,
-1.8596507244
],
[
4.1951940345,
1.7873282344,
-0.7300890213
],
[
2.2069566464,
-1.726093281,
-1.1917344828
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1756"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4531/MD_1255227214318918122234531.json
| null |
{"dipole-moment": 2.6769, "electronic-spatial-extent": 937.5001, "enthalpy": -422.534995, "heat-capacity": 29.292, "homo-energy": -0.21988, "homo-lumo-gap": 0.30671, "internal-energy-298K": -422.53594, "lumo-energy": 0.08683, "polarizability": 73.46, "zpve": 0.158696, "hash": "12552272143189181222345310474856275534007013915344188158582084181308326803219911430439224494184799983953118744355964426089240954414572191862287856398241503", "id": "MD_1255227214318918122234531"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3516484542111593808711912
|
3516484542111593808711912661501010742438464324255272156258644663320630305697976242513351733440752985620209064374706341783924805188547480277134438015070805
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.2242
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1304369544924793723892547
|
13043695449247937238925478497854770559676751448373568124939599461073236046012957480408055758547952561187969063801233545752071091070342663861779035795048841
|
6555117389081531435286624455620557550953727647570795518713496627945127964052801599201683097725757678731779249426534353096253013573307561073752269673374402
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4630035147,
-0.0575439652,
-0.1691701422
],
[
0.0097944547,
-0.044128433,
-0.0699389187
],
[
-1.1924973026,
-0.0555312664,
0.0461761156
],
[
-2.6265306246,
-0.0262527689,
0.1193531678
],
[
-3.2427338702,
0.4533788568,
1.4230419541
],
[
-3.3796883435,
-1.0934094034,
-0.7134704843
],
[
-4.6131136165,
-1.5632678645,
-0.2686879516
],
[
-3.3327390856,
0.3167111087,
-1.1991938174
],
[
-2.6015879585,
0.662134834,
-2.3281710161
],
[
1.9163962662,
-0.4331139839,
0.7548312629
],
[
1.7993239931,
-0.7038144278,
-0.9874431117
],
[
1.8648171046,
0.9453575801,
-0.3513890415
],
[
-2.87633588,
-0.1388691647,
2.2681373535
],
[
-2.988881768,
1.5006403693,
1.6126064838
],
[
-4.3299068102,
0.3566836045,
1.3849746285
],
[
-2.7510018391,
-1.8086438771,
-1.2423916528
],
[
-4.456894133,
-2.2373242396,
0.4019523475
],
[
-4.2554254674,
0.8839170485,
-1.0986864533
],
[
-1.6733563043,
0.7273352627,
-2.0644201741
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1010"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7312/MD_6740495636349076879187312.json
| null |
{"dipole-moment": 2.9914, "electronic-spatial-extent": 1453.5004, "enthalpy": -422.503434, "heat-capacity": 38.467, "homo-energy": -0.22762, "homo-lumo-gap": 0.27076, "internal-energy-298K": -422.504378, "lumo-energy": 0.04314, "polarizability": 82.45, "zpve": 0.152849, "hash": "6740495636349076879187312582996902800437713659776503991777841523254802783059659533359322683359938687334975825878953587411889001186916386865623989618844184", "id": "MD_6740495636349076879187312"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3518820870458303945186536
|
351882087045830394518653641609904067366924477455597876652174067930857441596046310898346517238281514913918854470259779605334279414558165256543924042519083
| 2025-04-16T18:33:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.75864
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7619435456134768207165586
|
7619435456134768207165586757201390981303427247806432349145169321470258337328753009499485334639098123882308356347544156610941331426958883648637840357207297
|
7011207035109059073856597063138836941522987022276750134885141464824840684485586213875157196965644986780231683617265912646297799645708221950378395737126309
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1496430044,
1.593627608,
-0.2800504936
],
[
-0.3225630445,
1.4770481282,
0.2108260303
],
[
-0.156930035,
-0.0495671727,
0.1739359254
],
[
1.3762861882,
0.1219529612,
0.1703834895
],
[
-0.7706919874,
-0.8864307873,
1.1863805204
],
[
-1.3747716367,
-1.7389690179,
0.2012939555
],
[
-2.7554435051,
-1.2507544031,
-0.2661565263
],
[
-2.1490187702,
-0.4120571366,
-1.2868661023
],
[
-0.8295407395,
-0.8710302808,
-0.9458871364
],
[
1.2140756112,
1.7085120583,
-1.3649589668
],
[
1.7732463279,
2.3567542742,
0.1881033959
],
[
-0.4358991329,
1.8220607756,
1.2424356399
],
[
-1.1233332865,
1.8947508784,
-0.4023990658
],
[
1.7615618288,
0.0621078848,
1.1920688541
],
[
1.9629588894,
-0.5422328067,
-0.4707520367
],
[
-1.2042730755,
-2.8010140169,
0.3825888237
],
[
-3.3940498755,
-2.0192795971,
-0.7192500775
],
[
-3.320314105,
-0.6779075269,
0.476439177
],
[
-0.2419348963,
-1.1801593126,
-1.8127863763
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0489"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7882/MD_6808310680535069840377882.json
| null |
{"dipole-moment": 1.0458, "electronic-spatial-extent": 1069.9661, "enthalpy": -422.494259, "heat-capacity": 29.374, "homo-energy": -0.24263, "homo-lumo-gap": 0.30107, "internal-energy-298K": -422.495203, "lumo-energy": 0.05844, "polarizability": 74.93, "zpve": 0.157667, "hash": "6808310680535069840377882664434998784045623798392212861858962943114870332736128652412017327007249627760870002978853247266147315452228147806964688978910372", "id": "MD_6808310680535069840377882"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3526398010615660354352576
|
352639801061566035435257622688875500216163725254458605996105934477877089962194286839658919710408982024889070881576722659546599808550981740020830385150077
| 2025-04-16T16:29:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.409237
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7040478339692563374029226
|
7040478339692563374029226187697532487214969245510015367117381090664635287436447750963303420106551542303834745991456650586631372883159773094820854927243376
|
13387848354963809902654913043227323895468300309531230021368010002764137019622525631359772690809599922316378562723227706655457573150032708174935511059500103
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6366910101,
-0.4973731127,
1.1630046478
],
[
0.9953074879,
0.0795374441,
-0.1020357508
],
[
1.7367949729,
-0.328379263,
-1.3619448861
],
[
1.6661083902,
-1.7803865681,
-1.57603239
],
[
0.9094768146,
-1.5706592195,
-2.7561605183
],
[
1.7365502787,
-0.8216159829,
-3.79672821
],
[
1.1402084429,
-0.7174847723,
-5.1439896053
],
[
1.7657502832,
-0.7227549691,
-6.1761742615
],
[
0.9958423056,
-0.0836090581,
-2.6777575799
],
[
1.6708086521,
-1.5888854186,
1.1095153252
],
[
2.6618220856,
-0.1330433641,
1.2903940739
],
[
1.0683957762,
-0.2154317359,
2.053738852
],
[
-0.0468008075,
-0.2512071917,
-0.1844344451
],
[
0.9801362816,
1.1768273387,
-0.0588035241
],
[
2.7823181631,
0.003622029,
-1.3294415034
],
[
0.1160049243,
-2.2677015746,
-2.9988138694
],
[
2.8183190855,
-0.9135230933,
-3.7646489854
],
[
0.0262978328,
-0.6364684768,
-5.1488152819
],
[
0.2658206401,
0.6919467688,
-2.8686349878
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5740"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5633/MD_7191036317592342406545633.json
| null |
{"dipole-moment": 3.5081, "electronic-spatial-extent": 1592.2533, "enthalpy": -422.514705, "heat-capacity": 32.645, "homo-energy": -0.24403, "homo-lumo-gap": 0.22048, "internal-energy-298K": -422.515649, "lumo-energy": -0.02355, "polarizability": 79.34, "zpve": 0.155093, "hash": "7191036317592342406545633073655488654165462465089881153933636125536135062302197321666856637828776155408535086491627050145787843943352983126672081737681507", "id": "MD_7191036317592342406545633"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3534365402692691146337226
|
3534365402692691146337226874053487572881950070665845561025133125131704329709318607927908869078106444830424016777055142415283128336988421776552200894639378
| 2025-04-16T17:41:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.702649
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8251501711781374398842422
|
825150171178137439884242289211825524656434667075130917648291654761829032236935178659168142717046300712678338500695794629744907601939944107329668361945675
|
13160393943131219243870330997703981059020677093942122668226072082055885651246760105469417207216525055878707158100539929868569426591550863747308292744436255
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6386583586,
1.2372546428,
-2.5255505997
],
[
-1.4932560462,
0.7855550359,
-1.3478931786
],
[
-2.7091171995,
1.5076785048,
-1.4640842371
],
[
-1.7059400731,
-0.7777462111,
-1.2793897884
],
[
-1.0748975541,
-1.0946913714,
0.0959461207
],
[
-1.6352178378,
0.0713737108,
0.9742562301
],
[
-0.7931606406,
0.9931144584,
0.0270167801
],
[
0.1806050602,
-0.2026095313,
0.0306379777
],
[
1.3628268222,
-0.3582016152,
0.0991570211
],
[
0.3350512372,
0.7402421172,
-2.5195953326
],
[
-1.1467512072,
1.0055120626,
-3.4660297521
],
[
-0.4782426559,
2.3184374826,
-2.4832621746
],
[
-3.2825941395,
1.2736670662,
-0.7276844282
],
[
-2.7731791775,
-1.017984497,
-1.305845604
],
[
-1.2183260531,
-1.3045830221,
-2.1037500058
],
[
-1.0463608591,
-2.1289443464,
0.4327506958
],
[
-2.7215915375,
0.202231357,
0.9711856498
],
[
-1.2678163432,
0.0620360275,
2.0013904343
],
[
-0.4929378566,
2.0060642288,
0.2861644316
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1555"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6472/MD_1206400024528175228446472.json
| null |
{"dipole-moment": 2.6291, "electronic-spatial-extent": 1023.3126, "enthalpy": -422.564788, "heat-capacity": 32.646, "homo-energy": -0.2381, "homo-lumo-gap": 0.2291, "internal-energy-298K": -422.565732, "lumo-energy": -0.009, "polarizability": 74.65, "zpve": 0.156688, "hash": "12064000245281752284464727386176338920680664053418744479927694592603176768732195898536818312391754963528349807045807923877691050908282677699036052022415094", "id": "MD_1206400024528175228446472"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3539188431423680519194752
|
3539188431423680519194752048983934078823037468633664977496131779416155165930454423409156378120702972103284951540347109505922398667224961279624413102873831
| 2025-04-16T16:55:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.586664
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9107897947927805316600055
|
9107897947927805316600055616310147431591983446760131181120282393960843374419908793701692762141009801508292711676322226635571274172566234775370095183657426
|
4914870638825470207380695261519746207095230902552111523651574005436007560356559499022974244855900995137427606541855691091489797387743191188130849665069726
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2692526689,
0.7327850303,
-0.165555192
],
[
-0.8538436269,
0.8817804379,
0.6611648973
],
[
-0.5468973956,
1.9480826569,
1.7788266153
],
[
-1.3044553828,
3.03174855,
0.901130923
],
[
-1.9713500115,
1.8345708432,
0.2276183034
],
[
-2.9538125826,
0.9588416504,
1.0670294923
],
[
-2.0073491778,
-0.1594748121,
0.5554426128
],
[
-2.3058984078,
0.0244279848,
-0.9686564348
],
[
-2.2625865399,
1.4939295698,
-1.1261423964
],
[
0.0025384468,
1.0008602929,
-1.0553874179
],
[
-0.9916264479,
1.7779590194,
2.7588154387
],
[
0.5242854154,
2.1091390465,
1.8902239335
],
[
-1.9426230981,
3.7621245904,
1.403320226
],
[
-0.6051139993,
3.5495631325,
0.2406720539
],
[
-2.9249736281,
1.1293244051,
2.1406176229
],
[
-3.9852359549,
0.9417245074,
0.7099738897
],
[
-2.0045754472,
-1.1888789051,
0.9181776611
],
[
-1.5633292554,
-0.4333416079,
-1.627803674
],
[
-3.3032367152,
-0.3366607924,
-1.2350093048
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2321"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5243/MD_8379666152916650223335243.json
| null |
{"dipole-moment": 1.2223, "electronic-spatial-extent": 899.557, "enthalpy": -422.489742, "heat-capacity": 29.98, "homo-energy": -0.22808, "homo-lumo-gap": 0.30027000000000004, "internal-energy-298K": -422.490686, "lumo-energy": 0.07219, "polarizability": 73.9, "zpve": 0.158556, "hash": "8379666152916650223335243686032322468186304468462711235883954241519408228777766021455891934171233883469043237273387689872807677999185342337832022980933780", "id": "MD_8379666152916650223335243"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3536260838500604772526901
|
3536260838500604772526901708345204974525618604332696804671689487196585754427606652398672897898522914663474141223566530711754289757299929334037954646576114
| 2025-04-16T15:43:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.339295
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1026994774547914612895206
|
10269947745479146128952062181710589947576796091193002248488662226108743902578325492435592153153880225072520585898888586808980687065394052155271205851943951
|
9071849418217951673492637958939597889162184880076999600155949373502471303963213600555159474506905469420461660635229978872042925947944133217583148432799116
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3296262631,
-0.2264259372,
0.5510975607
],
[
0.1627405772,
-0.0327458052,
0.3299107812
],
[
-0.3862164479,
1.2761249825,
-0.2299149621
],
[
-1.8454332499,
1.1971464808,
-0.6833689327
],
[
-2.0245250277,
0.412763927,
-1.9661935822
],
[
-3.2134578587,
0.6698890461,
-2.8536432954
],
[
-1.8348156523,
1.0926076829,
-3.301195148
],
[
-0.1306306388,
2.3657594764,
0.8174175502
],
[
-0.9605219471,
3.1511397971,
1.1882170462
],
[
-0.6092053804,
-0.7997695801,
0.5652958265
],
[
0.2772726155,
1.5374147297,
-1.0684101686
],
[
-2.4461800935,
0.7531894546,
0.121858061
],
[
-2.2271529068,
2.2151522325,
-0.807605789
],
[
-1.6916000838,
-0.6220169782,
-1.9182917249
],
[
-3.6802293748,
-0.1735930281,
-3.3497722136
],
[
-3.9077204263,
1.4479995065,
-2.5537003087
],
[
-1.3604696613,
0.5392864406,
-4.1038868662
],
[
-1.6101190542,
2.1546512061,
-3.3016249836
],
[
0.9083902578,
2.3726027961,
1.2076009591
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0784"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7684/MD_2037142120313364224407684.json
| null |
{"dipole-moment": 2.1718, "electronic-spatial-extent": 1509.8326, "enthalpy": -422.545885, "heat-capacity": 33.884, "homo-energy": -0.25736, "homo-lumo-gap": 0.20364999999999997, "internal-energy-298K": -422.54683, "lumo-energy": -0.05371, "polarizability": 77.38, "zpve": 0.153896, "hash": "203714212031336422440768451330425913435885183688886343538164979502573655063294445644206475408781473937177684751252682180680472587917202509225353693460192", "id": "MD_2037142120313364224407684"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3538582772126262824635980
|
3538582772126262824635980461976842479021319912625275711269380624205460109402384986396203350585627512360420796519268946937299228406407860223163844440481144
| 2025-04-16T18:32:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.462553
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5545031212272577937751781
|
5545031212272577937751781893472411533746916528019958378965260250974168650498430715839094857186719316118508663458120909300288614276371339318356755606037945
|
8039490437784198050200707240995947188725838136350454101364774085045760315861950579319912544065219160296730459345749930421032537068965812535716898353851275
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4089048682,
0.1644348084,
0.0227399102
],
[
0.0096665777,
-0.0180483386,
0.1757060015
],
[
-0.5023831909,
0.5869540758,
1.2954094896
],
[
-0.3875408378,
0.1174906446,
2.746979865
],
[
-1.5674316355,
1.0948822368,
3.0106091274
],
[
-1.9170884331,
1.0433647642,
1.4628876189
],
[
-0.8194850057,
2.0984773918,
1.3164582177
],
[
-0.9604630263,
2.5110561674,
2.7790724503
],
[
-1.851776928,
3.5807850732,
3.0033564056
],
[
1.9680655896,
-0.277323594,
0.8588842785
],
[
1.6960679168,
-0.3404320187,
-0.901850652
],
[
1.6680883976,
1.229602406,
-0.0485025718
],
[
-0.6905950993,
-0.9290951638,
2.8432278623
],
[
0.542322746,
0.2909240744,
3.3012148396
],
[
-2.2632420473,
0.9324617195,
3.8308494122
],
[
-2.8080545099,
0.8304671944,
0.8911375471
],
[
-0.6052489109,
2.7161994019,
0.4526923059
],
[
-0.0571076699,
2.7578490865,
3.347558227
],
[
-2.6128025012,
3.4477862202,
2.4250961549
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5206"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5629/MD_6569188376528882188875629.json
| null |
{"dipole-moment": 1.0757, "electronic-spatial-extent": 1170.8476, "enthalpy": -422.481866, "heat-capacity": 32.104, "homo-energy": -0.2384, "homo-lumo-gap": 0.31874, "internal-energy-298K": -422.48281, "lumo-energy": 0.08034, "polarizability": 75.09, "zpve": 0.156298, "hash": "6569188376528882188875629196978201135560341188349327930634991213817006406561228116827089966036451457150502647155141457502324647039165849968490950192518879", "id": "MD_6569188376528882188875629"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3538252338093443355418969
|
3538252338093443355418969590192056548336612123648105452240515357482551163048388440729036143349223940675396673006932269656201626125402279990469170515024497
| 2025-04-16T20:04:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.362932
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6839149616224209540938580
|
683914961622420954093858054535075820167124527613125217045048827916384904158237628446465086476418866006003562908281774579221680135360913623025942020936180
|
1007723422176486793677749347979548399381368085137087807373864609097058772153601058612845366955581829983083718442763971014623070360428499298058483728197833
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.0516685694,
2.4774247732,
0.1899097122
],
[
4.8016430356,
0.995958221,
0.0015794088
],
[
4.2097120386,
0.4035243267,
1.205342291
],
[
3.0137977001,
0.1170938086,
0.4868624105
],
[
3.2732000661,
-0.8578051246,
-0.6298627844
],
[
2.090474894,
-1.4003624324,
-1.355632833
],
[
1.8594240699,
-2.8414865757,
-1.5116448467
],
[
2.339527012,
-2.0568680749,
-2.6052743083
],
[
3.5670838119,
0.62262769,
-0.8200711341
],
[
5.7728697558,
2.6378314006,
0.9967521738
],
[
5.4590456955,
2.9141650416,
-0.7286942037
],
[
4.1241506054,
2.9984464779,
0.4446403667
],
[
5.7275007858,
0.4723822077,
-0.2696600962
],
[
2.0648928718,
0.2467141655,
0.9960340482
],
[
4.1073202955,
-1.5477262199,
-0.5190373476
],
[
1.2169854165,
-0.7446874802,
-1.3734152685
],
[
2.5767647326,
-3.5452896287,
-1.0909907549
],
[
0.8439209038,
-3.2221089885,
-1.614948751
],
[
3.1205446397,
1.217152462,
-1.6065153828
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3982"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5915/MD_3139657918349362047745915.json
| null |
{"dipole-moment": 1.021, "electronic-spatial-extent": 1476.2595, "enthalpy": -422.477284, "heat-capacity": 31.634, "homo-energy": -0.23489, "homo-lumo-gap": 0.31044, "internal-energy-298K": -422.478228, "lumo-energy": 0.07555, "polarizability": 77.04, "zpve": 0.155719, "hash": "3139657918349362047745915253764896753974756504597557124304532328799974170359806755691393568393404542969536882641168274457072302276313828362772926059431273", "id": "MD_3139657918349362047745915"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3540765791344172007489647
|
3540765791344172007489647183931894683265108368838797760273136746095570939373068285106813880674491685323424164373067519703534119660917283062961244976528066
| 2025-04-16T16:57:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.210449
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6151513383044406249446657
|
6151513383044406249446657335703323675321028770525012172610665663107326777145095380344895431309268725176595634626715813690925452029980851236679944002959372
|
12649778080125040396424503411537706520711047215192929433906180517516110292802028037829909172262010956415070400899043958124418991182414408758926749455694370
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6099909541,
0.039976324,
0.4114210532
],
[
-0.7176249987,
0.3500706108,
0.6700941028
],
[
-1.438620583,
0.1701243908,
1.9952029105
],
[
-2.3516286623,
1.3635082622,
2.2596164276
],
[
-2.0173701487,
2.3723621845,
1.129534844
],
[
-1.4595154896,
1.5205297516,
-0.0313091487
],
[
-2.5565996103,
0.7635759053,
-0.8005367433
],
[
-2.9072254597,
-0.3591813038,
0.0232867864
],
[
-1.7675799935,
-0.6943392387,
0.7720526563
],
[
1.1646181979,
0.6520222533,
0.907911655
],
[
-0.9475577553,
-0.3425301751,
2.8159655329
],
[
-3.4025200741,
1.060351831,
2.2152400676
],
[
-2.1747826107,
1.7909488299,
3.2502599319
],
[
-2.8770300169,
2.9816521623,
0.8331048168
],
[
-1.23583227,
3.0601618217,
1.4726016742
],
[
-0.8041872368,
2.0792062858,
-0.7026815909
],
[
-3.4657435103,
1.3476091602,
-0.9722154373
],
[
-2.174425766,
0.4099662433,
-1.7696501306
],
[
-1.5333219962,
-1.7530306591,
0.7993489318
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1757"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6222/MD_1283787473606535523016222.json
| null |
{"dipole-moment": 2.307, "electronic-spatial-extent": 934.4466, "enthalpy": -422.548691, "heat-capacity": 29.63, "homo-energy": -0.23019, "homo-lumo-gap": 0.30427, "internal-energy-298K": -422.549635, "lumo-energy": 0.07408, "polarizability": 73.1, "zpve": 0.159394, "hash": "12837874736065355230162229700716654448403886144888889020777213104867218892458323374454694966875110317093257931949153670105711669603462678057933973416340592", "id": "MD_1283787473606535523016222"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3531318455817892267381151
|
3531318455817892267381151390538452607966667831031844413753980880884999976066713294683164903226112447661495366477147313667233059435539547711716047018903151
| 2025-04-16T16:46:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.762296
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5554611743837074838685357
|
5554611743837074838685357250791279671928807069404113041701590204517638245450036110586035502248412791708935538574189658663973037667435077211463640342706249
|
4282988903850997605210033290282726655943213958271738070161570877925430149759921425170925008737004708069785979072250044703524512418073105864032859084510397
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4423983322,
-0.1315881289,
-0.2194131089
],
[
0.0506932313,
-0.0321209934,
0.0084754512
],
[
-0.3672704158,
0.6645178676,
1.1825901424
],
[
0.0387147469,
2.1507845557,
1.2510306839
],
[
1.3595965828,
2.426272419,
1.9847327623
],
[
1.4536716552,
1.7091292779,
3.3243710869
],
[
2.0651579842,
2.1680938783,
4.267611261
],
[
0.807345896,
0.3772272814,
3.3956430571
],
[
0.0157553905,
-0.0995431608,
2.4279191886
],
[
1.9865499947,
-0.5072420169,
0.6577342538
],
[
1.5717736267,
-0.8408196359,
-1.0408123673
],
[
1.8833453127,
0.8287272518,
-0.5224362058
],
[
-1.4598598065,
0.6241053124,
1.0963478643
],
[
0.0618624743,
2.5544033088,
0.2339305557
],
[
-0.7637808395,
2.6811462194,
1.7769052862
],
[
2.216366306,
2.0840867028,
1.3905208926
],
[
1.5075640794,
3.4954103408,
2.1571856269
],
[
1.0219994931,
-0.1953989573,
4.2935109251
],
[
-0.4005177341,
-1.1018166928,
2.5055217741
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5819"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5783/MD_5361053951253802262195783.json
| null |
{"dipole-moment": 2.2234, "electronic-spatial-extent": 1191.8332, "enthalpy": -422.565172, "heat-capacity": 32.171, "homo-energy": -0.24225, "homo-lumo-gap": 0.18488, "internal-energy-298K": -422.566117, "lumo-energy": -0.05737, "polarizability": 78.13, "zpve": 0.15738, "hash": "5361053951253802262195783262507124003549656245901267071599510642341793133918515852976092662746263462171727237561555712766629581712901978368745712566492632", "id": "MD_5361053951253802262195783"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3544104133169260079687550
|
3544104133169260079687550847369510399006279747072606215943141221128343558241011101032145598707169951338942684722914559479276236108356361661467143989191250
| 2025-04-16T21:38:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.810433
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1030726019974799971597602
|
10307260199747999715976026003212042487016375628384223626804607336562139868456501233652974343195165646548083320351264387694824404924558534480931017547022193
|
10889267707867673826075977721441725983167464001660132328497113810872502353136696094771607882862279619082211594186192698732090887113684868335019369528444545
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.044910704,
1.192860683,
0.0204257274
],
[
1.0138677983,
-0.3252922432,
0.0908253664
],
[
1.8327894649,
-0.8995904846,
1.252735788
],
[
2.0422092411,
-2.3805409007,
1.076332542
],
[
1.8237270023,
-2.9852897908,
-0.0874553683
],
[
1.4085702246,
-2.2071727411,
-1.3099854595
],
[
1.52202978,
-0.8103823426,
-1.1530953767
],
[
2.2736914659,
-2.5850822817,
-2.5133160066
],
[
2.4091692769,
-3.7123791012,
-2.906682226
],
[
0.6614284532,
1.627303614,
0.9485214801
],
[
2.0704839604,
1.5443175811,
-0.1297438214
],
[
0.4336020188,
1.5517798058,
-0.811612329
],
[
-0.0291603949,
-0.6673735758,
0.2003242659
],
[
2.8007343165,
-0.3824447053,
1.3189389524
],
[
1.3144136748,
-0.6992492999,
2.1990120822
],
[
2.3715285996,
-2.9546819154,
1.9381555754
],
[
1.9473873515,
-4.0538486913,
-0.2288444581
],
[
0.3708931434,
-2.4847038875,
-1.5829145702
],
[
2.7665426687,
-1.7126248527,
-2.9942715241
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4319"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8961/MD_1286678467151514011428961.json
| null |
{"dipole-moment": 2.9946, "electronic-spatial-extent": 1305.0855, "enthalpy": -422.565822, "heat-capacity": 32.707, "homo-energy": -0.24324, "homo-lumo-gap": 0.21431, "internal-energy-298K": -422.566766, "lumo-energy": -0.02893, "polarizability": 78.28, "zpve": 0.155547, "hash": "12866784671515140114289610073953878182296433362741948714290193520463002995378923182996776574804314232339525391515231571354529934525594672954914075035285271", "id": "MD_1286678467151514011428961"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3543394069435091044296351
|
3543394069435091044296351284680195131013191186651987242708911503935114773397872858721041588636002680226422242544896916245211295996141638209537462325183979
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.829362
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4811753261184018525240186
|
4811753261184018525240186073127043544642640091865661222912453558024450510334645993572958796263893481637152612066934478499686301734660298162082543374263857
|
9603738916554265613436241258364056789756040535791912888870415872153791094279761991022124805126492582406653243315310614893401911956948969552809826462498835
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.2719380472,
0.4036092582,
-2.5275579348
],
[
4.6214683074,
0.9357717194,
-1.2611745388
],
[
4.2477094943,
2.434690376,
-1.1975421902
],
[
2.8664063515,
2.124140251,
-0.9040475415
],
[
3.1038301199,
0.7147290892,
-1.0748692445
],
[
2.6794366918,
-0.1128747533,
0.1466335792
],
[
3.1785301187,
-1.4433655459,
0.0153710634
],
[
1.2315180643,
-0.0818601573,
0.3457273668
],
[
0.0344207686,
-0.0928532316,
0.4548776742
],
[
5.2970861959,
-0.6907991136,
-2.5170101097
],
[
4.7215717998,
0.722010372,
-3.4199040706
],
[
6.302484577,
0.7616818786,
-2.6243088529
],
[
5.1825701097,
0.6076051937,
-0.381615154
],
[
4.7098276342,
3.032221756,
-0.4035777893
],
[
4.3482360004,
2.9696697142,
-2.1515908717
],
[
2.5936616162,
0.3232594965,
-1.9684155914
],
[
3.1791210079,
0.3076302809,
1.0275185864
],
[
2.5652722726,
-1.9274728441,
-0.548504435
],
[
-1.0212346274,
-0.0877079899,
0.5722240644
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1197"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1156/MD_5024002055085543845561156.json
| null |
{"dipole-moment": 1.3181, "electronic-spatial-extent": 1346.9822, "enthalpy": -422.49085, "heat-capacity": 35.758, "homo-energy": -0.24445, "homo-lumo-gap": 0.26942, "internal-energy-298K": -422.491794, "lumo-energy": 0.02497, "polarizability": 77.89, "zpve": 0.154045, "hash": "5024002055085543845561156898016756217323488762817846626862607006920396029447445529339101645851428772886989959825849006592978382426698983473620906078499551", "id": "MD_5024002055085543845561156"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3546202844824115216651258
|
3546202844824115216651258431890027322644835510559426874834707188695744135883540681468664893024056150925787490610206842818612773340414221617685222898827168
| 2025-04-17T18:16:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.353263
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5589833930738288452750960
|
5589833930738288452750960872752902368873272730978801799940791604849298665130601990197405244749535349095126974501289781926034786664312994318443083738194033
|
4359183245053931335024377408621940083006605077518140676412425596922709482224622757326522060662737456219645245638397832992003864559638136771184297410009820
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7703611561,
1.1750809699,
0.6521590048
],
[
-0.5416551642,
0.7349387968,
0.7857208433
],
[
-0.8853225856,
-0.2896623164,
1.8982781766
],
[
-2.3412994327,
0.2161932112,
1.8058784135
],
[
-1.6095663211,
1.5775636349,
1.5863105436
],
[
-0.8898943198,
1.6971831824,
2.9138458657
],
[
-0.0787949919,
2.8578692461,
3.3911397512
],
[
-1.3529967618,
2.4428219113,
4.1203698536
],
[
-0.3582386645,
0.3689122102,
3.0743584947
],
[
1.1483929553,
1.1843714616,
1.5409177843
],
[
-0.909245039,
0.4450737286,
-0.200080947
],
[
-0.5810153738,
-1.3347525496,
1.9004297227
],
[
-2.8675456388,
-0.1417403745,
0.919485819
],
[
-2.9561046278,
0.1119975973,
2.7005729864
],
[
-2.0941480485,
2.4660983182,
1.1859319953
],
[
0.8616511598,
2.63815057,
3.8858433892
],
[
-0.0836087863,
3.773504741,
2.8092633705
],
[
-1.2330525364,
1.9504481205,
5.0789445004
],
[
-2.2304016189,
3.0763895907,
4.0387185422
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3079"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0888/MD_6207705204553089486430888.json
| null |
{"dipole-moment": 1.4878, "electronic-spatial-extent": 982.7684, "enthalpy": -422.516781, "heat-capacity": 30.69, "homo-energy": -0.22793, "homo-lumo-gap": 0.30794, "internal-energy-298K": -422.517726, "lumo-energy": 0.08001, "polarizability": 74.69, "zpve": 0.157898, "hash": "6207705204553089486430888304202669942380809133889528729776591083753384853645412690439873515327198207625737929072011775097413076234452069025951301665300798", "id": "MD_6207705204553089486430888"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3546877370587764485636268
|
354687737058776448563626861679875267121913571502568060138435514210575483640630469233649933712257992184953736734313304641468971896794387196180990593173767
| 2025-04-16T17:45:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.18058
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1305908663715996511756259
|
13059086637159965117562594095626928624789586513214886618594236192630844132433526868904020730976681358215697305291370192230608527575528179621985032744725877
|
11842510754707947942492589404995407956579147415620574693081376889181588216659608013860699752247077639334447437795810304582318970332541086440274101604304385
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.981055231,
-0.1072206227,
0.5284556138
],
[
0.4136494142,
-0.5978547443,
-0.6711426262
],
[
-0.4569109551,
0.3967423562,
-1.4555158833
],
[
-1.1769928054,
-0.0177091733,
-2.3378801613
],
[
-0.3375375305,
1.8542266789,
-1.0885952689
],
[
-1.0158296513,
2.9472093861,
-1.9628986819
],
[
-0.0307510973,
3.962676318,
-1.3086353524
],
[
0.8342850576,
2.7249869036,
-1.6815917528
],
[
0.0825572431,
2.7064323071,
-3.0440099753
],
[
0.3004103839,
-0.1107476995,
1.2080598437
],
[
1.2548662427,
-0.8561471333,
-1.3272371558
],
[
-0.1684871894,
-1.5182225404,
-0.5291491054
],
[
-0.4430585557,
1.9741806981,
-0.0053116518
],
[
-2.0858332987,
3.0715316869,
-2.1271179997
],
[
0.1677719881,
4.876361634,
-1.8749244518
],
[
-0.1632056044,
4.1697527156,
-0.2429731328
],
[
1.8991493026,
2.5793161975,
-1.4983030127
],
[
0.2903838863,
3.5480427074,
-3.7099098756
],
[
0.0386036984,
1.7654173241,
-3.5908826697
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4677"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0578/MD_1062094091076908439120578.json
| null |
{"dipole-moment": 1.8764, "electronic-spatial-extent": 1215.7746, "enthalpy": -422.50567, "heat-capacity": 31.766, "homo-energy": -0.23358, "homo-lumo-gap": 0.21274, "internal-energy-298K": -422.506615, "lumo-energy": -0.02084, "polarizability": 76.05, "zpve": 0.156614, "hash": "10620940910769084391205784778260613189670419007153658315844869342045052290907265271158923431626365418313119242822136504778429927370144954728661581426554180", "id": "MD_1062094091076908439120578"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3548040150913786146348524
|
3548040150913786146348524552997297222205650874500962872126172006286718316137214510474753404036982191768098264359896487177544730678412357140687786658110914
| 2025-04-16T17:43:54
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,501.17903
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9788406213060385364703779
|
9788406213060385364703779627561812427486465147970238773474721657672702812645491319191500725580206625041572749472969816679359351186932851845446167577174916
|
2467937985801707784045931245923241979002479680281098921078146720846147150534439301765858094307663403039900576192350257623817595822891006843921407740527516
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.1180321434,
-1.5537647819,
0.9290878201
],
[
-2.2478069087,
-0.4991359014,
0.2899078951
],
[
-2.6710529951,
0.0280688975,
-1.1004134879
],
[
-1.7504890981,
1.2726854391,
-1.2827047931
],
[
-0.9069154998,
1.2673146303,
0.0283881381
],
[
-1.9466716378,
0.7991660413,
1.0616362358
],
[
-0.0455682517,
0.0115721088,
-0.0553787455
],
[
1.1263475414,
-0.1181240246,
-0.2558139237
],
[
-0.8987675869,
-1.0460072448,
0.1097055898
],
[
-2.6876224815,
-1.8871386786,
1.877332381
],
[
-4.1169150435,
-1.1507970828,
1.1221039312
],
[
-3.218837427,
-2.4244508991,
0.274604458
],
[
-2.5100487495,
-0.7386344169,
-1.8613776681
],
[
-3.7313536904,
0.2956398227,
-1.1083570151
],
[
-1.123356438,
1.2165523081,
-2.1750330235
],
[
-2.3309016573,
2.1972859485,
-1.3425428346
],
[
-0.3320240135,
2.1698335739,
0.22188073
],
[
-1.5323544473,
0.6089282368,
2.0551470836
],
[
-2.8146792419,
1.4591991133,
1.1430588488
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2267"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0994/MD_1302841929176149777570994.json
| null |
{"dipole-moment": 4.4641, "electronic-spatial-extent": 1006.0151, "enthalpy": -422.620408, "heat-capacity": 30.219, "homo-energy": -0.256, "homo-lumo-gap": 0.2758, "internal-energy-298K": -422.621352, "lumo-energy": 0.0198, "polarizability": 74.25, "zpve": 0.158994, "hash": "13028419291761497775709940041362850471640003791298265287278726294887236159030516954236332104241682449777110501273742714216503779010144035880572159822405800", "id": "MD_1302841929176149777570994"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3551794298064277700922505
|
355179429806427770092250587717243349046892111801513733768535299547030959549077153441228070011343498840330344743897979522696170169131567423630073787508078
| 2025-04-16T17:17:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.41653
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1248963179639724606725365
|
12489631796397246067253659817526582956164775729615663856120878075928546835511573824880557208633033129016520300995451589032288332737580653482471727861041560
|
1613669564183132522979591349478412392373729525725514413535317443633862759742488291232257514014427206012482496575795688856032645979608356934874829226146637
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1920711213,
0.3000687207,
-0.5136830079
],
[
0.795562406,
1.6507709216,
-0.172689557
],
[
-0.5141059112,
1.2017675377,
0.2824429871
],
[
-0.8820953071,
1.6227153706,
1.7067355763
],
[
-1.7460988656,
0.5378535699,
2.3919879189
],
[
-2.5191805407,
-0.2135740022,
1.4597665404
],
[
-1.9673770595,
-1.4708329226,
1.1181568668
],
[
-0.6405945875,
-1.3889697541,
0.4054064714
],
[
-0.0922587855,
-0.2327635181,
0.0731084407
],
[
1.3115426638,
0.169251719,
-1.5986944638
],
[
2.1253479663,
0.0005407551,
-0.0187520228
],
[
-1.2890109246,
1.5309272673,
-0.4221376059
],
[
0.0401941288,
1.7733525583,
2.2772168472
],
[
-1.4096871201,
2.5814675859,
1.6845722553
],
[
-1.1088946618,
-0.140570661,
2.9742268567
],
[
-2.4523133082,
1.0004546266,
3.0897168426
],
[
-1.8546401027,
-2.0978582506,
2.0214721889
],
[
-2.7166039959,
-1.9665011084,
0.4872672898
],
[
-0.1387780158,
-2.3325683056,
0.1990028651
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0546"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5265/MD_7576021888588870274315265.json
| null |
{"dipole-moment": 1.8835, "electronic-spatial-extent": 1100.2933, "enthalpy": -422.517443, "heat-capacity": 29.726, "homo-energy": -0.23246, "homo-lumo-gap": 0.24393, "internal-energy-298K": -422.518388, "lumo-energy": 0.01147, "polarizability": 77.56, "zpve": 0.158629, "hash": "7576021888588870274315265416388033996147110528097762120183889785117329402164872305380171874829296515631765143088044812515209480949057631106445323263119283", "id": "MD_7576021888588870274315265"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3551863616764138005563757
|
355186361676413800556375741119134823330400620259839993579463399945745110461321911663259662526842294409113080482503078630771297433758468008961094206392492
| 2025-04-16T16:10:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.319621
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1053563387422818565028327
|
10535633874228185650283275747405403108235538251230916862546208406704545254365757628333679560650588989314353514843794130287464353074250319435697194932707296
|
9987671357810847685981423931782786442724800198602120395248619793393920152617189019263167938496785958659012380745314684846444382241605675106506426442189495
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2652635308,
-0.0911094124,
-0.0494246728
],
[
-0.1415701264,
-0.0333256037,
0.0739255309
],
[
-0.6310182928,
0.6514621239,
1.1739472846
],
[
-0.2883401667,
2.1388093412,
1.5171164114
],
[
-0.885362809,
1.73877833,
2.9089089022
],
[
-0.2628577108,
0.3233692673,
2.6586056601
],
[
-2.332552431,
1.4743619882,
2.5206879997
],
[
-3.3432960477,
1.8090840841,
3.075594814
],
[
-2.1679902626,
0.659547192,
1.2211119048
],
[
1.7333707355,
-0.6030245925,
0.8025602053
],
[
1.475694033,
-0.6593645213,
-0.9578057223
],
[
1.7121252154,
0.9077711916,
-0.1474674907
],
[
0.7843272385,
2.3292056203,
1.5906146505
],
[
-0.7801260102,
2.9313557173,
0.9470071398
],
[
-0.6985013717,
2.310517829,
3.8140392152
],
[
0.8124065273,
0.3287114019,
2.8484637646
],
[
-0.7313516897,
-0.5435295954,
3.1318996793
],
[
-2.6012587959,
-0.3410382296,
1.3079507535
],
[
-2.622360896,
1.1624746527,
0.3625984033
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5005"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5219/MD_4351501133087417868945219.json
| null |
{"dipole-moment": 3.5512, "electronic-spatial-extent": 1160.8571, "enthalpy": -422.550465, "heat-capacity": 31.285, "homo-energy": -0.23742, "homo-lumo-gap": 0.23091, "internal-energy-298K": -422.551409, "lumo-energy": -0.00651, "polarizability": 75.65, "zpve": 0.157229, "hash": "4351501133087417868945219711189384224023841698618317157429577945296973181173973142775813289542020267818395799156904681736670489323549921882261975818048773", "id": "MD_4351501133087417868945219"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3551684020454640720747452
|
3551684020454640720747452664644737232713493215056894304108800839910418290579532454698394508617110239510290795531853810279184100906101401869301434446616754
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.28333
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1706716982996171973737990
|
1706716982996171973737990907268937889580947179233745219748273776455424725541272598221786146459358010610645683014129440336804382337733447809994244616063140
|
5970332431837860093226799569923027613826846224994143053645211931712696543542161064149364405026154175377005470672171606040992965728277053326569175353159265
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3796582077,
0.7410655346,
0.7240717924
],
[
-0.971391341,
0.683648544,
0.351381428
],
[
-1.8943500291,
-0.3863836413,
0.8826271872
],
[
-2.0839499662,
1.0811793005,
1.2754125624
],
[
-3.1293048168,
1.8675810357,
0.7634316605
],
[
-2.9073849198,
2.342045058,
-0.5645660176
],
[
-1.4366864197,
2.7956685196,
-0.7961314895
],
[
-1.1419867752,
1.280719094,
-1.037499453
],
[
-2.6092833688,
1.1700148973,
-1.5360803353
],
[
0.4572461548,
0.5002813999,
1.6523584491
],
[
-2.6129662361,
-0.8705416867,
0.23249507
],
[
-1.5025501823,
-1.0302033631,
1.6657542447
],
[
-1.8622766524,
1.3393623924,
2.3082309871
],
[
-3.7302549685,
3.0267594347,
-0.7726947936
],
[
-1.3525461048,
3.390847346,
-1.708306917
],
[
-0.9154274575,
3.288935993,
0.0265067861
],
[
-0.328533339,
0.9764289165,
-1.6978623563
],
[
-2.6835826508,
1.4957522864,
-2.5766622205
],
[
-3.1665189346,
0.2402316384,
-1.4116369748
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2033"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6330/MD_6987930337804850963186330.json
| null |
{"dipole-moment": 0.4361, "electronic-spatial-extent": 941.7251, "enthalpy": -422.514239, "heat-capacity": 30.585, "homo-energy": -0.22862, "homo-lumo-gap": 0.29667, "internal-energy-298K": -422.515183, "lumo-energy": 0.06805, "polarizability": 73.66, "zpve": 0.158079, "hash": "6987930337804850963186330688275124141517049148573865899756577310578697388997028319275850725832888489862485385447310773911280996720548719980136434410764617", "id": "MD_6987930337804850963186330"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3568971301887469625760809
|
3568971301887469625760809994576668019662985530455440410172491255247184374196603760419336639416768925028660055971120186912290362821191015832465639706576159
| 2025-04-16T15:44:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.788156
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8831641615823200664633080
|
8831641615823200664633080619544961148899623721736211008567045871379684320773958799482898334527926783130370550906768274342862645160332648950155461534592003
|
4594786431980662903436736733948569057224658248278362074978730628262300373515476383160365934162876258390349002738551682715989891648306363565344935047808878
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1370491061,
0.0219802313,
0.5799471359
],
[
-0.3841688157,
1.2332330982,
1.0621275248
],
[
-1.8068030944,
1.4898247948,
0.531229668
],
[
-2.3247564441,
1.6925674825,
1.8609836589
],
[
-1.0771085177,
1.2811243762,
2.4667189359
],
[
-0.4235552715,
2.3698311791,
3.2726066566
],
[
1.0490059517,
2.1812833262,
3.5313046982
],
[
0.5976427293,
3.0642692151,
2.3937933844
],
[
0.5950996714,
2.4373537189,
1.0033998696
],
[
1.0411298197,
-0.0725392735,
0.8970083228
],
[
-1.9523708004,
2.3662866932,
-0.1107601305
],
[
-2.2362501085,
0.6024562247,
0.0502324471
],
[
-1.1815314565,
0.3207178393,
2.9859723936
],
[
-1.02656323,
2.9153054988,
3.9897656781
],
[
1.469525224,
2.6561413646,
4.4107026953
],
[
1.5011969908,
1.2199575058,
3.2965777229
],
[
0.7673958486,
4.1314549748,
2.4778644587
],
[
0.2752273832,
3.1635330458,
0.2494326976
],
[
1.593171424,
2.095435044,
0.7003285323
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2353"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4442/MD_2245387880898028724624442.json
| null |
{"dipole-moment": 2.4957, "electronic-spatial-extent": 994.7353, "enthalpy": -422.531654, "heat-capacity": 30.494, "homo-energy": -0.24661, "homo-lumo-gap": 0.30188, "internal-energy-298K": -422.532599, "lumo-energy": 0.05527, "polarizability": 73.46, "zpve": 0.15802, "hash": "224538788089802872462444227606743655067683754260074416041318146176784725645292274766798900092356290438949527020003523690010642776094111674543830530125059", "id": "MD_2245387880898028724624442"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_3568277032752766820120693
|
3568277032752766820120693342362655160789444419200943414108191126251862378787509376006759308844328870993110011920526866673392716009572545439208014378530872
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.402688
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1957093960474309059931776
|
1957093960474309059931776792128021228457412928032576376455804116275167914304959155994830561409135926410761504028286942008870142032997292101019202871954192
|
3816886142754696530071620358404949404065308098090487654055233507914150491194193990894183807460997730443712461910469688175714557522748162694102870356953870
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4183925618,
-0.1534800149,
-0.0739991866
],
[
0.022073924,
0.0421462498,
0.0391914158
],
[
-0.380227405,
0.7532584758,
1.1513509584
],
[
-0.0386494938,
2.2426972085,
1.265141383
],
[
-0.7828698663,
2.5941298166,
2.5855082503
],
[
-1.3818799205,
1.2343513449,
2.9332814183
],
[
-1.8380396929,
0.5057585425,
1.6378401168
],
[
-1.4737364028,
-0.7987216774,
2.2050313689
],
[
-0.3786027082,
0.0996360047,
2.5881894109
],
[
1.8274522486,
-0.6657318919,
0.8081288366
],
[
1.57865147,
-0.7825143106,
-0.9520623131
],
[
1.9606925707,
0.7921602079,
-0.2140911958
],
[
1.0387281627,
2.4193031735,
1.3318701153
],
[
-0.4108441613,
2.7996492733,
0.400061535
],
[
-0.1068818471,
2.956493813,
3.365714803
],
[
-1.5533106542,
3.3571910283,
2.4408717559
],
[
-1.995257502,
1.1075283516,
3.8231858541
],
[
-2.7706374138,
0.5810206839,
1.0775261264
],
[
0.4382239804,
-0.3113882296,
3.1829447068
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5298"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3971/MD_5765084414056525229613971.json
| null |
{"dipole-moment": 2.7338, "electronic-spatial-extent": 1025.2554, "enthalpy": -422.480458, "heat-capacity": 30.162, "homo-energy": -0.22305, "homo-lumo-gap": 0.29851, "internal-energy-298K": -422.481402, "lumo-energy": 0.07546, "polarizability": 74.37, "zpve": 0.157192, "hash": "5765084414056525229613971155707800270509030426429544227316846727707843986030631143522702574347833493852051016902743742608046918831559770484730420431521416", "id": "MD_5765084414056525229613971"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4004212960445854678144555
|
4004212960445854678144555532331435827671469422659108597228327592898557028010994889475734646807985955656016964845848194989365868099163217908745941412755845
| 2025-04-16T16:03:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.63892
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2624449698281254162355614
|
262444969828125416235561493114641132066288955424675883198932118803329669186216055642369708246491463156205234959830918679137967753649562196660174080644102
|
58062656552222521219695483372106836916475195543607984970615856439054446919756293862848529252309949446581824649712352704327036377551931893105899135823548
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.2592997849,
-0.4807974069,
0.0229790875
],
[
-2.7492505148,
-0.4323026319,
0.0114114961
],
[
-1.9424415407,
-1.1741775858,
-1.0925178075
],
[
-0.8039548411,
-1.3136229992,
-0.0313944188
],
[
-1.924107669,
-1.237978033,
1.0554278487
],
[
-0.0614659546,
-0.0032221498,
0.0012772205
],
[
1.1383879022,
0.1220618922,
-0.0048167544
],
[
-0.986926523,
1.2227230686,
0.0451444866
],
[
-2.382270295,
0.9458375919,
0.0492839251
],
[
-4.6487154828,
-0.0029159048,
0.9270099997
],
[
-4.6640010889,
0.0513949794,
-0.8431986502
],
[
-4.6107670209,
-1.5158661694,
-0.0057096744
],
[
-2.377150225,
-2.1483915809,
-1.3279285113
],
[
-1.7342545231,
-0.630198637,
-2.0174527485
],
[
-0.1211771129,
-2.162156501,
-0.0624130114
],
[
-2.3552074633,
-2.2246713837,
1.2400236523
],
[
-1.6999052732,
-0.7496847664,
2.0073005715
],
[
-0.7281406939,
1.8015031481,
0.9413798351
],
[
-0.7434745351,
1.8527649595,
-0.8203160264
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1786"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0249/MD_6114958038536913545430249.json
| null |
{"dipole-moment": 2.6741, "electronic-spatial-extent": 1065.8394, "enthalpy": -422.561999, "heat-capacity": 31.544, "homo-energy": -0.24169, "homo-lumo-gap": 0.22730999999999998, "internal-energy-298K": -422.562943, "lumo-energy": -0.01438, "polarizability": 75.37, "zpve": 0.15678, "hash": "6114958038536913545430249272455139774493221410233127879960333087106318227031321690015916509524494943574530057755012556281693839986541512990200841301728839", "id": "MD_6114958038536913545430249"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4004210704602402914090353
|
4004210704602402914090353508081686529808227160767240336725738824699739088202161992861821917845287323570770903582759054602219132457399729268008814853178575
| 2025-04-16T17:54:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.645758
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2275680869524716798021926
|
227568086952471679802192620010276264811824288411431997051021619986603469102925476580656342101963359365983071671050900612719467531826954644265519914882517
|
2180653988537620602490935195086833472730885026064600181805676485655102829191419214148189168561106909280928098617975073129985971181263025917838529066308055
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9510786404,
0.8203911404,
2.3627131922
],
[
-0.7704224462,
1.1243180381,
0.9789519157
],
[
-2.1014267051,
0.98757228,
0.2032398533
],
[
-2.0063579926,
1.6449910879,
-1.1801888713
],
[
-1.4908875922,
3.077532426,
-1.0421260225
],
[
-0.2486819142,
3.1188918796,
-0.356243657
],
[
-0.3373984033,
2.609115626,
0.9529900473
],
[
0.2653283568,
0.2651549857,
0.3940163658
],
[
1.0937255711,
-0.4803719019,
-0.057631271
],
[
-0.9775986506,
-0.138075437,
2.4528726124
],
[
-2.3802877322,
-0.0684757567,
0.1245789968
],
[
-2.8665379483,
1.4864888228,
0.810301408
],
[
-1.3187774929,
1.0767102596,
-1.8160181085
],
[
-2.9858706055,
1.6464126932,
-1.6712852197
],
[
-1.3116773392,
3.5333857836,
-2.0197218224
],
[
-2.2342484603,
3.6955567509,
-0.5086147315
],
[
0.6475762509,
2.7170640565,
1.4113131317
],
[
-1.0703500112,
3.1706930717,
1.5553722898
],
[
1.8380392756,
-1.1235781363,
-0.458462339
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1730"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4932/MD_7199667735624116613744932.json
| null |
{"dipole-moment": 1.9191, "electronic-spatial-extent": 1098.0061, "enthalpy": -422.524488, "heat-capacity": 34.248, "homo-energy": -0.24537, "homo-lumo-gap": 0.27614, "internal-energy-298K": -422.525432, "lumo-energy": 0.03077, "polarizability": 76.68, "zpve": 0.156307, "hash": "7199667735624116613744932023521312251705910599165884684667542997082176119819046886904661420408693155969937700070570400737395690645506009040257912712619536", "id": "MD_7199667735624116613744932"}
|
{"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.