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_4998868400363500563804126
|
4998868400363500563804126681682856821421557247798784467704302663137829219275447634913080488812202017420888475902549038039438188573911348768034261226042891
| 2025-04-16T21:13:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.314505
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8912048871273505162343569
|
8912048871273505162343569649324729357958255982194024221246153726030642192040980514547535670486147573972100261728852787308074551679366002002015150487849589
|
357511860797105097604893826270765275036934451487564909508178466756584225744984587348227829305623628989248255587368063757914218237732814362585180283412478
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.845618822,
1.4588627224,
-2.6232634408
],
[
0.6355302543,
0.589638516,
-2.3818179232
],
[
-0.6364729454,
0.8747462616,
-3.1824457253
],
[
-1.39009448,
-0.473130235,
-3.1835543691
],
[
-0.4158666003,
-1.488118076,
-2.9063218438
],
[
0.6508682303,
-0.8839878457,
-2.253471525
],
[
0.3492092625,
-0.0361746775,
-0.9910652383
],
[
1.3668471009,
-0.0643316701,
0.0726057551
],
[
2.5645907217,
-0.1518513248,
-0.1022026051
],
[
2.7054023905,
1.1075642564,
-2.052041495
],
[
2.102917158,
1.4525797627,
-3.6885072587
],
[
1.6450855801,
2.4967218094,
-2.3347760027
],
[
-1.2439967026,
1.684796594,
-2.7686201325
],
[
-0.3429376338,
1.163288271,
-4.1975123554
],
[
-2.1710192268,
-0.4937860562,
-2.4123225343
],
[
-1.8582714173,
-0.712007036,
-4.1416786355
],
[
1.5530142905,
-1.4836225736,
-2.2343429816
],
[
-0.6776491037,
-0.0123605499,
-0.6405890556
],
[
0.952249319,
-0.0311328486,
1.1045576366
]
] |
[
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_2481"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3098/MD_3817294402237967478803098.json
| null |
{"dipole-moment": 3.1576, "electronic-spatial-extent": 1143.0985, "enthalpy": -422.549605, "heat-capacity": 32.022, "homo-energy": -0.23682, "homo-lumo-gap": 0.21418, "internal-energy-298K": -422.550549, "lumo-energy": -0.02264, "polarizability": 77.36, "zpve": 0.156656, "hash": "3817294402237967478803098881915309777298256657180854081137110766380908904031704410594355721581075368971860428010101097002297673390217921993723003935012600", "id": "MD_3817294402237967478803098"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4434462341077850827159480
|
443446234107785082715948030194205290131591174697904200967684942216666766423905190470041707021539747703462049729968034986051639090035337447226793083573776
| 2025-04-16T16:52:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.608379
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2256468797536655336082359
|
2256468797536655336082359925291181613899323989224049712283759771559173975149838233730802871780328904294266215560507422482946148857606922037334945133374788
|
394443296902846487971911470958624830182038573361457191102942553589846167421288795607835686468108885745095669168129677696950600379768811894563665896342573
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0132905872,
-0.0339771273,
-0.0784273547
],
[
-0.9896945728,
0.5299764583,
0.7159991714
],
[
-1.3046706796,
2.0225833973,
0.9650446924
],
[
-2.3862141018,
1.2086797604,
1.7624931936
],
[
-1.2482357083,
0.2900856176,
2.2738412503
],
[
-3.7842082609,
1.7234922865,
1.9857568837
],
[
-4.283682014,
1.7440564963,
0.4912986178
],
[
-3.3796908258,
0.956152404,
-0.3261435365
],
[
-2.5116080086,
0.2805024724,
0.5532067267
],
[
0.8407720659,
0.3321282907,
0.1760765519
],
[
-0.5898218285,
2.5829666748,
1.5743148136
],
[
-1.6528328237,
2.5935396825,
0.1048115113
],
[
-0.5128429764,
0.7317856433,
2.9501134718
],
[
-1.5242680903,
-0.7232466897,
2.5766056942
],
[
-4.3785384934,
1.0267487323,
2.5851555484
],
[
-3.8499144711,
2.7135147794,
2.4437256418
],
[
-5.2972608521,
1.3354622983,
0.4045590325
],
[
-4.2911360905,
2.7618002478,
0.0869164998
],
[
-2.8384934611,
-0.752270215,
0.7308678001
]
] |
[
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_2122"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8957/MD_2460231613853455287348957.json
| null |
{"dipole-moment": 2.5918, "electronic-spatial-extent": 1022.4617, "enthalpy": -422.489056, "heat-capacity": 30.323, "homo-energy": -0.24747, "homo-lumo-gap": 0.3254, "internal-energy-298K": -422.49, "lumo-energy": 0.07793, "polarizability": 75.28, "zpve": 0.158209, "hash": "2460231613853455287348957270726731632569036278844028937731081059244303983857747603264894330920644779359989538179598003618195139202856664214393149214385057", "id": "MD_2460231613853455287348957"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4434542819649867661488280
|
4434542819649867661488280776900935269166636932066071282856780061588830982751129039139501140423853751653442747328437052291854582029616880482696473298008500
| 2025-04-16T18:22:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.362207
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7643339103898949996897688
|
764333910389894999689768881677178851842496187839508868594477522577581826609160052324022742639427502101244408746244395086537584476606866037033207762007637
|
12295293635809607737797891860282289934541461957241021933600025049008601127326051548611778898939098671552347074997546213501770309922057285604828614506338925
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0781522768,
0.0419891119,
0.762346345
],
[
1.4504582883,
0.0772984331,
0.1512999717
],
[
2.3114597352,
1.3350077018,
0.0554276175
],
[
3.5384144159,
0.6379310953,
-0.5742175806
],
[
2.9323245102,
-0.0494231627,
-1.8164241563
],
[
1.8540933643,
-0.7984757473,
-1.0368816134
],
[
0.9205096234,
-1.6393812129,
-1.6234393262
],
[
2.4800331145,
-1.0311607499,
0.3243206801
],
[
3.7773665427,
-0.4637236941,
0.3252819197
],
[
0.106448541,
0.3327044341,
1.8184824215
],
[
-0.6049883004,
0.7249538982,
0.2447885599
],
[
-0.3520819728,
-0.9609669906,
0.6937854079
],
[
1.8851853535,
2.1066263346,
-0.5928910798
],
[
2.5394401781,
1.7677866829,
1.0341156868
],
[
4.4527017189,
1.2138935375,
-0.7004134931
],
[
2.5296736111,
0.6594415123,
-2.5449402531
],
[
3.6453727444,
-0.7189706288,
-2.3082265213
],
[
1.3651862607,
-2.4566308511,
-1.8748033638
],
[
2.3525382439,
-1.9129439343,
0.9376577273
]
] |
[
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_2202"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3229/MD_9639389314556997304713229.json
| null |
{"dipole-moment": 0.6269, "electronic-spatial-extent": 958.9995, "enthalpy": -422.553615, "heat-capacity": 31.117, "homo-energy": -0.21589, "homo-lumo-gap": 0.28825, "internal-energy-298K": -422.554559, "lumo-energy": 0.07236, "polarizability": 73.46, "zpve": 0.158063, "hash": "963938931455699730471322968279984530643866014304898499698574533034499064776342949808746670454121506454136498192447482563527834895666659683452078929050181", "id": "MD_9639389314556997304713229"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010969808129372523993569
|
10109698081293725239935697679915697236683543482237364038407126420513318085534885326790117776788528776597969366608937815483851044277574601478771542271314582
| 2025-04-16T21:57:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.051389
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3133978854532706939943467
|
3133978854532706939943467947996613200748044382738951476654581698257470908845790683764126913519641976658472880178170442256053287164059572652382667851497543
|
5047445158580030973248643376486648115543817631011068369854267333523471575017499090211788392259693687821315386493807301809108168176887348660477478124120628
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2119287202,
1.6790607685,
-0.4244470296
],
[
-1.2766209392,
0.9795273986,
0.3500386412
],
[
-1.4082616708,
-0.5257850532,
0.350095754
],
[
-0.2130140557,
-1.2480852668,
0.2333364968
],
[
-1.7039712247,
0.2585340637,
1.5896789229
],
[
-1.1396245834,
0.2073713185,
3.0226590464
],
[
-2.3142573266,
-0.7666566902,
3.3529118871
],
[
-2.9488489096,
0.3693293935,
2.4910905318
],
[
-2.1221239252,
1.373838869,
3.3542533863
],
[
-2.4451135813,
2.4837366362,
0.0497563377
],
[
-0.2515292049,
1.3515207793,
0.3083820766
],
[
-2.2554502906,
-0.913312134,
-0.218252801
],
[
-0.2824613374,
-2.0266426411,
0.7952741209
],
[
-0.0946305232,
0.1154185564,
3.3185287532
],
[
-2.2759038591,
-1.7608599102,
2.900251899
],
[
-2.6266995028,
-0.8132439828,
4.400059212
],
[
-3.9878782252,
0.4607538244,
2.1747516248
],
[
-1.8977294572,
2.3450234228,
2.9056320918
],
[
-2.4203454429,
1.4739282174,
4.4018001681
]
] |
[
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_2646"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0253/MD_7149344705431615698520253.json
| null |
{"dipole-moment": 2.5214, "electronic-spatial-extent": 1118.7913, "enthalpy": -422.466653, "heat-capacity": 32.556, "homo-energy": -0.23433, "homo-lumo-gap": 0.29566000000000003, "internal-energy-298K": -422.467597, "lumo-energy": 0.06133, "polarizability": 76.23, "zpve": 0.15635, "hash": "7149344705431615698520253845953082381463424162134312094744770201943480121917734762501263029297963588440824037179466810647038672393778206393528595443244688", "id": "MD_7149344705431615698520253"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1011056340958687313394248
|
10110563409586873133942482562336149665596915822883457473206582914924613529904448386318990390370257806901071797077021426486043424341017908965182877730044788
| 2025-04-16T17:09:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.070492
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1240794433808398778718495
|
12407944338083987787184953318078978232067713748629796130842401493788061722916663824527513950032761696241274256742076520520195551366341096259344789825818144
|
1494116040338056650559227613290532917421772078586113489310271808199493965957201463698900645591843427739776673495484015773122701040595108662559484573594286
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5051009828,
-0.8207372563,
0.6701353608
],
[
0.8992984276,
0.3073872163,
-0.1813353448
],
[
1.691501342,
1.5806268388,
-0.1306055295
],
[
1.3098851919,
2.7695071115,
0.4076381396
],
[
2.2905216941,
3.7062652292,
0.2770056312
],
[
3.3390472514,
3.0999082662,
-0.3576168576
],
[
4.5413848124,
3.9503143857,
-0.57869461
],
[
5.2113669086,
4.3032314505,
0.6274668001
],
[
3.0251515496,
1.805199877,
-0.6253048159
],
[
1.5567400257,
-0.5295689527,
1.7236880218
],
[
0.9036149918,
-1.7320605295,
0.5953680172
],
[
2.5216964933,
-1.0608789196,
0.3431290238
],
[
0.8194246777,
-0.0328319897,
-1.2218433004
],
[
-0.1248618542,
0.5079702111,
0.1531413996
],
[
0.4067181726,
3.0996968247,
0.8951272182
],
[
5.2627528075,
3.3923157819,
-1.1812250133
],
[
4.2607983038,
4.8525371109,
-1.1450080544
],
[
4.561841376,
4.7307313326,
1.1956497647
],
[
3.6645513054,
1.0886290014,
-1.1186663511
]
] |
[
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_0041"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1097/MD_5161060517094802553011097.json
| null |
{"dipole-moment": 1.7207, "electronic-spatial-extent": 1531.5112, "enthalpy": -422.57418, "heat-capacity": 33.581, "homo-energy": -0.2189, "homo-lumo-gap": 0.232, "internal-energy-298K": -422.575125, "lumo-energy": 0.0131, "polarizability": 79.58, "zpve": 0.156724, "hash": "5161060517094802553011097134998581473740951756032398103396587029950852151197183378381282440064007381627750828977253590098918570733919176570813295371334331", "id": "MD_5161060517094802553011097"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1011404291789203593648769
|
10114042917892035936487691501817631667775799549298437688600436377818110688115311756290106224684003180006961074823213766246463841716145834857736916278896716
| 2025-04-16T21:13:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.426244
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1137179396219849246233589
|
11371793962198492462335891325049691800035098432963400870929854525594761231420593607496943051543788680405354804186138724381260348169469717417152352856079166
|
1512395889326472635207965832713707845680412059487143885105188642193988203156753743094290950597808591813127775992573000791274154125231834519008837087542791
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.2910495724,
3.5397361496,
-3.5563865873
],
[
4.5968359185,
4.7633490571,
-4.1829953124
],
[
3.9276395851,
5.5817135044,
-3.1733047668
],
[
3.4073578871,
6.2724208308,
-2.3376313333
],
[
5.5951246569,
5.6291518397,
-4.9803103518
],
[
4.9528276603,
6.82793492,
-5.7160747097
],
[
5.6004467739,
6.8342618173,
-6.9800262083
],
[
5.835279837,
5.4816409596,
-7.2568532768
],
[
6.1923081518,
4.8678673948,
-6.0324196153
],
[
4.5648389083,
2.9034645144,
-3.0445663932
],
[
5.7873932296,
2.9603608773,
-4.3378253163
],
[
6.0409944424,
3.855276687,
-2.8246072388
],
[
3.8430882447,
4.4055879159,
-4.898624487
],
[
2.9343384668,
6.8739791121,
-1.6013243703
],
[
6.3948572696,
5.9596472797,
-4.3061232402
],
[
3.8675737356,
6.6819700229,
-5.8293112937
],
[
5.1309908361,
7.7868579668,
-5.2286667573
],
[
4.9309304951,
5.0012111646,
-7.6744717095
],
[
6.6662239989,
5.3965021059,
-7.9631449417
]
] |
[
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_1200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1128/MD_2676958976096453051271128.json
| null |
{"dipole-moment": 0.8847, "electronic-spatial-extent": 1302.2283, "enthalpy": -422.514304, "heat-capacity": 33.588, "homo-energy": -0.25463, "homo-lumo-gap": 0.30071000000000003, "internal-energy-298K": -422.515248, "lumo-energy": 0.04608, "polarizability": 76.87, "zpve": 0.155879, "hash": "2676958976096453051271128423124715558998745586872611032961073008385555613804784896614590922280753459495601551829411332337522548166974085456558183720195183", "id": "MD_2676958976096453051271128"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1011528500514982431647237
|
10115285005149824316472378899073066018912574105888461130089382453765854255583099048156993140617035558923422422132120829572315545898635478992690481385396850
| 2025-04-16T20:11:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.255329
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4404331172955520443488659
|
4404331172955520443488659551078620801041085226484700591604169214998410588293553179396355357264471303786365792347894748496579083849493716627539546478910765
|
12256150005091415314273861670015356917759233108583864809379396890977399148276628299730023955090285361855278775977826011803688951356564987050592351099816712
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.6412710391,
-0.6969585857,
-0.1793325036
],
[
-1.1659985555,
-0.3718239343,
-0.3681517718
],
[
-0.5206703079,
-0.4544933292,
0.8953119675
],
[
-0.3691781603,
-0.9257651497,
-1.6056724978
],
[
-1.0933431579,
0.1520691069,
-2.4647746766
],
[
-0.6884974307,
0.8868201743,
-1.1524356252
],
[
0.6961785277,
0.1726494796,
-1.3046327914
],
[
1.6601607636,
-0.00448087,
-0.1545343657
],
[
2.3517388074,
-0.9860856176,
-0.023542693
],
[
-3.0698315194,
-0.0269262317,
0.5716007575
],
[
-3.2321600518,
-0.6178988156,
-1.092686362
],
[
-2.7482200158,
-1.7219500263,
0.1952781148
],
[
-0.4424838974,
-1.381192731,
1.1491491327
],
[
-0.1780553585,
-1.968233959,
-1.8624599583
],
[
-0.5636432903,
0.4689481069,
-3.3651665549
],
[
-2.1551966588,
0.0190647612,
-2.6671574553
],
[
-0.8739302489,
1.9289314393,
-0.8881280896
],
[
1.2672641351,
0.4959046738,
-2.183715532
],
[
1.7683782986,
0.8740867581,
0.5182611748
]
] |
[
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_1454"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9761/MD_7916268410448720051779761.json
| null |
{"dipole-moment": 3.0133, "electronic-spatial-extent": 1086.41, "enthalpy": -422.51062, "heat-capacity": 33.117, "homo-energy": -0.23378, "homo-lumo-gap": 0.23423999999999998, "internal-energy-298K": -422.511564, "lumo-energy": 0.00046, "polarizability": 76.64, "zpve": 0.155203, "hash": "7916268410448720051779761940088980288346998699959216911892720003254064397415855630166424614319290774886358153266263425346608028047202645671370559131629130", "id": "MD_7916268410448720051779761"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1011683663862093000335838
|
10116836638620930003358387827541111666788096925249514864334914964258578550657169399609229790947956624728527247252092480587663829972919662926921857601304982
| 2025-04-16T21:30:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.286713
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6819326752513148421224556
|
6819326752513148421224556871307097496433657447034073402341043202497741297831869911123085606915677609181266671836514290774718719882217298778398375852413407
|
9826643619442161222114323303103144562436600097478937181315286612577154972840178752128559871064070887122856703405613444447889186274627704867874025838578673
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.3581027131,
-1.5260925563,
0.0485525686
],
[
-4.0039064372,
-1.1749839166,
-0.1274124911
],
[
-3.1361058436,
-1.6809247102,
0.8825953351
],
[
-2.7976602656,
-3.1657016158,
0.6663247084
],
[
-1.9224059684,
-0.8644744987,
0.885097671
],
[
-0.9016580789,
-0.2255164682,
0.8937204351
],
[
0.3032139955,
0.5565851696,
0.9291758444
],
[
0.9187485108,
1.0863801702,
-0.3043137675
],
[
1.4940131726,
-0.0246562145,
0.3687400189
],
[
-5.7359808492,
-1.2071494051,
1.0328306112
],
[
-5.9225956944,
-1.0066083629,
-0.7293558925
],
[
-5.5367093719,
-2.6061674692,
-0.0558119889
],
[
-3.6281783579,
-1.569943443,
1.8645125258
],
[
-2.1152263689,
-3.5154682357,
1.4454804563
],
[
-3.7027360643,
-3.7780223619,
0.7030652603
],
[
-2.3180073558,
-3.298293297,
-0.3063337437
],
[
0.4804712326,
1.1042762245,
1.8541996919
],
[
0.4487970365,
0.8664135877,
-1.260779461
],
[
1.4841838913,
2.0162466632,
-0.2552663525
]
] |
[
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_4755"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3014/MD_1053648393217756276743014.json
| null |
{"dipole-moment": 1.9373, "electronic-spatial-extent": 1950.5569, "enthalpy": -422.468283, "heat-capacity": 35.499, "homo-energy": -0.25344, "homo-lumo-gap": 0.27287, "internal-energy-298K": -422.469228, "lumo-energy": 0.01943, "polarizability": 83.86, "zpve": 0.153647, "hash": "1053648393217756276743014376774810946240062986527317720394328579198670900835063603815843177340844179669468050267942369172550561959608485502883859714458230", "id": "MD_1053648393217756276743014"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1011888353890505341677513
|
10118883538905053416775134560634805436632442928561256258813022292001512745018622660379189042412461461655141136303262239487168193175282792013617000678268959
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.876447
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1160244399244323474352541
|
11602443992443234743525410574676512449758600408871444316965805289157052724641097022770270030654732107242584984355588575089851200580485532471764917762309460
|
140040136883720585640407802555787121110926015107462848395747673112604194126031528613557215420726372913434153111719810075947957149018504441279351470497414
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.28751616,
-0.0526227253,
0.007240321
],
[
1.2340355577,
0.0256960985,
0.1286348194
],
[
2.1255158853,
1.1837304373,
0.5176911776
],
[
2.1195150546,
-0.1019422536,
1.3456511568
],
[
1.7185955974,
0.7339657527,
2.5896453335
],
[
2.3205728298,
0.5408179024,
3.8294795113
],
[
0.4661281716,
1.5691041693,
2.5021170169
],
[
0.1943380902,
2.2825279816,
3.672335827
],
[
1.7313757234,
2.0085321517,
1.7728833301
],
[
-0.7507775455,
-0.5271637233,
0.8764022326
],
[
-0.7425349464,
0.9324947477,
-0.1263365535
],
[
-0.5562977764,
-0.6523144294,
-0.8676005591
],
[
1.7205157533,
-0.5040031298,
-0.6908208226
],
[
2.9050194529,
1.5330673517,
-0.1489536305
],
[
2.9017838742,
-0.8483630554,
1.4224515404
],
[
1.9351083802,
-0.2517519782,
4.2262487239
],
[
-0.4486938099,
1.2820269306,
2.0021215893
],
[
0.8822896819,
2.0402701995,
4.3081859488
],
[
2.1691581559,
2.9692863921,
2.0107763472
]
] |
[
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_2790"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7204/MD_2641225181325420279607204.json
| null |
{"dipole-moment": 2.2315, "electronic-spatial-extent": 1109.8356, "enthalpy": -422.459621, "heat-capacity": 34.177, "homo-energy": -0.20976, "homo-lumo-gap": 0.26994, "internal-energy-298K": -422.460565, "lumo-energy": 0.06018, "polarizability": 74.83, "zpve": 0.155336, "hash": "2641225181325420279607204016755458018702834279627159903417416846267169676468892388472368787061896245963624169685536478199797463894135191730534589655218158", "id": "MD_2641225181325420279607204"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1012011523983537209512802
|
1012011523983537209512802471170668427527987461150186212223913448739605894205207152299060081565258067153031992693567028367393410061095328749321056492621605
| 2025-04-16T18:40:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.841952
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3533262300796481936758869
|
3533262300796481936758869780278001340921109547175123313934782651331549479896799998123742260082518894997329417030278810066768832615090436759936822941190337
|
1587660104483269925914657103100811471895571273866362767117996572161675959319326055591631382384349118330423233396615160395035609523613858956207610946984083
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8126999093,
0.5883284931,
-2.8321745938
],
[
1.7415516647,
1.6012523486,
-2.1529424036
],
[
3.1718666558,
1.0645001805,
-2.0887600106
],
[
4.0107890239,
2.0796384821,
-1.5584561053
],
[
1.2512485595,
1.9786884613,
-0.737221261
],
[
-0.0572552157,
2.7415100288,
-0.7396350708
],
[
-1.0800633267,
2.3188218699,
-0.2436647246
],
[
-0.0268740024,
4.0481325755,
-1.3866832303
],
[
0.0003595088,
5.1296307561,
-1.915026306
],
[
0.7764815602,
-0.3517792957,
-2.2695174089
],
[
-0.2108105596,
0.9680496641,
-2.8988882845
],
[
1.1513055639,
0.3602631798,
-3.8480188387
],
[
1.7742087993,
2.5184907925,
-2.7542268665
],
[
3.1978503416,
0.1570481894,
-1.4629297773
],
[
3.4930775031,
0.774824678,
-3.1018043199
],
[
4.8900264578,
1.7127656523,
-1.4308696734
],
[
1.1018733558,
1.080614693,
-0.1289406538
],
[
2.0207973284,
2.6010907961,
-0.2674494019
],
[
0.0121635521,
6.0863030147,
-2.3783491492
]
] |
[
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_4780"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7173/MD_7006094396143434392327173.json
| null |
{"dipole-moment": 3.5428, "electronic-spatial-extent": 1441.5657, "enthalpy": -422.525811, "heat-capacity": 37.434, "homo-energy": -0.25603, "homo-lumo-gap": 0.20328, "internal-energy-298K": -422.526756, "lumo-energy": -0.05275, "polarizability": 78.82, "zpve": 0.153049, "hash": "7006094396143434392327173770483053456361955169484599442513185945293849756005946760338683318875644239432087731491028383696265708664928494584897582917732883", "id": "MD_7006094396143434392327173"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1012244099418213323714012
|
10122440994182133237140120376761627562892839893860156290551543261102861809038736562879266811838408219058894669677418550592210343439259545442368500946995844
| 2025-04-16T17:10:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.616452
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1514340661684784827800020
|
1514340661684784827800020298098940478723049896710489131426954584810387028361684791970328188228492382363060807564647339505905771559997410944011475296918984
|
3172909958602421560458353818775408495409013827795604410056110688577292963152652967478060994735575655863569840804046032691639190083804090171756212440995656
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1081951844,
-0.0105662372,
0.5128001146
],
[
1.1087786632,
0.8645013086,
-0.1831636201
],
[
1.9346063693,
1.9177383599,
0.5003058729
],
[
2.6469342714,
0.8152888839,
-0.236766614
],
[
2.638473132,
1.1576427947,
-1.7289328601
],
[
2.9262791729,
0.0921131334,
-2.6117900702
],
[
1.7728130826,
-0.7151123058,
-2.6590209998
],
[
0.6621708663,
0.147016714,
-2.526994622
],
[
1.0657013201,
1.2085418189,
-1.682314383
],
[
0.4751399332,
-0.3273302952,
1.4944115306
],
[
-0.8397086923,
0.5186522815,
0.6673503957
],
[
-0.1083129245,
-0.9058588601,
-0.0783860912
],
[
1.9643892017,
2.9392280686,
0.1229733388
],
[
1.9657362731,
1.8505022353,
1.5833653388
],
[
3.3402834959,
0.1384952292,
0.2487227351
],
[
3.2161026404,
2.0270519224,
-2.0520658085
],
[
1.7242587373,
-1.2149553323,
-3.6302243231
],
[
1.7850386831,
-1.461015672,
-1.8465837522
],
[
0.5192536299,
2.1058429223,
-1.9849690622
]
] |
[
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_2000"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0422/MD_4729759185585758472480422.json
| null |
{"dipole-moment": 1.5433, "electronic-spatial-extent": 998.1802, "enthalpy": -422.525916, "heat-capacity": 29.82, "homo-energy": -0.25252, "homo-lumo-gap": 0.34590000000000004, "internal-energy-298K": -422.52686, "lumo-energy": 0.09338, "polarizability": 74.19, "zpve": 0.158279, "hash": "4729759185585758472480422048173917553831339090439634485918487155570607829098768135863833661991793462257975513000151193107118809832533547281197249913926756", "id": "MD_4729759185585758472480422"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1009985172231141799149557
|
10099851722311417991495576974839487143120097818725080078500464417700403405437083332929483299180099968548217290050474324605271977232910120126329543260852491
| 2025-04-16T16:29:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.517139
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8712149798414783206224533
|
871214979841478320622453302198086906731614429761393400011831311021743900891516092268584722978332799135050185541583946145718918950060224208859613383378201
|
2007660956445750197515353224464313312224340146579762010118588406186879103487265945926041100442252849401465971966138269194648928917993788923883511461425596
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3049181747,
-0.0951096125,
0.3661995704
],
[
-0.8897756198,
0.4597011723,
0.8581768938
],
[
-2.1059495925,
0.1465633606,
-0.0731553361
],
[
-2.5289102362,
1.6091677936,
0.1032155319
],
[
-3.0018292043,
2.0549086645,
1.543182043
],
[
-1.8857451212,
3.079886072,
1.3203378653
],
[
-2.4133056518,
3.8463696148,
0.192686491
],
[
-2.941013391,
2.8191290085,
-0.708919721
],
[
-1.0849707773,
2.0012668852,
0.5671053783
],
[
1.0239648649,
0.1739581801,
0.9477330651
],
[
-1.0607564633,
0.1662284804,
1.90077518
],
[
-1.7337761906,
-0.0632838194,
-1.0802509265
],
[
-2.8019750231,
-0.6387086393,
0.2312858719
],
[
-4.0159069737,
2.4491607549,
1.6400911026
],
[
-2.8029436563,
1.314888069,
2.3174170519
],
[
-1.5110943389,
3.7904393811,
2.0578503095
],
[
-4.0190564674,
2.9702667334,
-0.8368614292
],
[
-2.4441111912,
2.8872829653,
-1.682431927
],
[
-0.370039911,
2.3499346456,
-0.1818275949
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3933"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4682/MD_4006487247527611225374682.json
| null |
{"dipole-moment": 1.6294, "electronic-spatial-extent": 1050.327, "enthalpy": -422.486623, "heat-capacity": 29.815, "homo-energy": -0.23821, "homo-lumo-gap": 0.31166, "internal-energy-298K": -422.487568, "lumo-energy": 0.07345, "polarizability": 75.04, "zpve": 0.158613, "hash": "4006487247527611225374682166087036457615872008065394624621611348176914843918470444970146493889257795309624964613860682193710589746323189554923773027621783", "id": "MD_4006487247527611225374682"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1009938365036218972911680
|
10099383650362189729116800558739966317459379602438245283827019635688016327885805335679279405925056774049479723104518530910021460520271490733316559253762402
| 2025-04-16T15:45:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.102529
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6530354400454171459618439
|
6530354400454171459618439180973449621819303022079074913963615792445054428645151218660810426463517626535525878929512322991966263684011888580375639980005973
|
10473344644060599152897996668211461678249214502442624350565867601952282639742790090044815549845165079458368581901700703709968073004606637015448020334230482
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.7505688719,
2.2680649706,
-0.7067383496
],
[
-0.9309139955,
1.0886806332,
0.0165797217
],
[
-2.1765878525,
0.1587242488,
-0.2181960093
],
[
-1.2576931227,
-1.0914680644,
-0.1163833786
],
[
-1.1625158078,
-1.948909203,
1.1843282158
],
[
-0.8030691328,
-3.1720307217,
0.2998063817
],
[
-1.3473758816,
-2.4005532518,
-0.9334949295
],
[
-0.0997430627,
-0.1306560578,
-0.3902079937
],
[
0.9229812376,
-0.2121514837,
-1.0168158054
],
[
-0.1197499313,
2.0751917262,
-1.4116850011
],
[
-0.8337038544,
1.2980709262,
1.0900782061
],
[
-2.9834592781,
0.2376722964,
0.512440613
],
[
-2.5738082092,
0.2915345548,
-1.2282368082
],
[
-0.4453200682,
-1.6374619305,
1.9481664837
],
[
-2.1483277248,
-2.0495188658,
1.6486353097
],
[
0.2771959776,
-3.321795099,
0.2351538803
],
[
-1.2762467063,
-4.1237548025,
0.5490294408
],
[
-0.7559796454,
-2.4320781988,
-1.8515689354
],
[
-2.3850772901,
-2.6590510673,
-1.1633975821
]
] |
[
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_3909"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5820/MD_1288297094556942454125820.json
| null |
{"dipole-moment": 2.3999, "electronic-spatial-extent": 1195.3821, "enthalpy": -422.540265, "heat-capacity": 32.866, "homo-energy": -0.24291, "homo-lumo-gap": 0.21553, "internal-energy-298K": -422.541209, "lumo-energy": -0.02738, "polarizability": 76.12, "zpve": 0.155977, "hash": "12882970945569424541258205709263883763029840301762635376773244715917817438536021017479615535442190471020079105725639685947026140085355855835486810330130453", "id": "MD_1288297094556942454125820"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1009970699626069033523497
|
10099706996260690335234974664755097802893648874134472873777897922636776710965905545728055339566941108076576707579078169624213768507447407462072905798012540
| 2025-04-16T21:14:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.391686
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3593922443712245725966671
|
3593922443712245725966671668896385828083544422193236277104097838694947788203473079560374747394717364349924229018698236865062627614314720688656747171175278
|
8230320296019782241783261583123264145603978348048619186815091502145707155835380120309211079481838417289264230072707652809156604167235647801489944560234212
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1617031951,
-0.1093777308,
0.1390497198
],
[
1.0390687455,
-0.06107953,
0.1154018136
],
[
2.4966256158,
-0.0079430617,
0.1155616459
],
[
3.1164372882,
-0.2312356687,
1.5088834186
],
[
2.7058909054,
0.8554728577,
2.5121278132
],
[
3.3834963198,
0.6779793591,
3.7477439841
],
[
4.7728703207,
0.6786489317,
3.5670343199
],
[
5.2143177812,
-0.3616549175,
2.7344346657
],
[
4.6493378676,
-0.2547332769,
1.4370131859
],
[
-1.2226241635,
-0.1527613826,
0.1481443958
],
[
2.8872941431,
-0.764678806,
-0.5776143457
],
[
2.825839674,
0.9631270911,
-0.2797594494
],
[
2.7793155373,
-1.1968253576,
1.9014667765
],
[
2.9386829525,
1.8521271078,
2.0950028867
],
[
1.6359053393,
0.818248109,
2.7259813788
],
[
5.0957981068,
1.6527075499,
3.1483613353
],
[
5.2261372413,
0.5179959254,
4.5469190535
],
[
5.0127556833,
0.6639343734,
0.9414375459
],
[
5.0131568667,
-1.1132242035,
0.8648712759
]
] |
[
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_0086"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2214/MD_3118363791883412321512214.json
| null |
{"dipole-moment": 1.6291, "electronic-spatial-extent": 1387.4779, "enthalpy": -422.514968, "heat-capacity": 32.374, "homo-energy": -0.26075, "homo-lumo-gap": 0.3086, "internal-energy-298K": -422.515912, "lumo-energy": 0.04785, "polarizability": 76.84, "zpve": 0.157338, "hash": "3118363791883412321512214668521619747137568458113127087451330437731618135294198654690792729303343847258182055645198417512293719313516405684985186689029596", "id": "MD_3118363791883412321512214"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010343939220657939776342
|
10103439392206579397763421282977411587694562546828210227720046260891892629289461504693300090469868796983442475083139800469745216554076395752357980045527533
| 2025-04-16T18:27:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.408829
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1199120221679381916074414
|
11991202216793819160744141778723668131414646859453487202802668311934520925103291954865999769439304149301967472831577500936915369598588824307159746834491230
|
6582389600095109375981063013151344609854289915932240643662369006257202256680894005172661203675941848152667316949191448012928593923345295158562337529645144
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4934131401,
0.1671484307,
-0.0725603623
],
[
0.0924656401,
0.0275981116,
0.0491346376
],
[
-0.4201452589,
0.5677828663,
1.229122686
],
[
-0.3384955798,
-0.3017158367,
2.5351327747
],
[
-0.191583488,
0.5124682047,
3.8414418651
],
[
-1.7353289499,
0.7210567425,
3.885320596
],
[
-1.910306493,
-0.2501154825,
2.6680465247
],
[
-1.9693578771,
0.4365473662,
1.3057076064
],
[
-2.8417363052,
0.6614450842,
0.5203916797
],
[
2.0319341492,
-0.3672528394,
0.72370617
],
[
1.7757545902,
-0.2593837479,
-1.0376327132
],
[
1.7941667441,
1.2256750701,
-0.0448831569
],
[
-0.0615859803,
1.6005818356,
1.3832830663
],
[
0.2105955098,
-1.2348874342,
2.4136780815
],
[
0.171333584,
-0.0873110748,
4.6795218633
],
[
0.4246399602,
1.4146032928,
3.7771149048
],
[
-2.2156694627,
0.3598192159,
4.7961265392
],
[
-2.0799541075,
1.7425903368,
3.7053240935
],
[
-2.5600115452,
-1.113305822,
2.8145046236
]
] |
[
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_5602"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5987/MD_4367633458306371963485987.json
| null |
{"dipole-moment": 3.7768, "electronic-spatial-extent": 1216.8321, "enthalpy": -422.514633, "heat-capacity": 31.892, "homo-energy": -0.23863, "homo-lumo-gap": 0.21046, "internal-energy-298K": -422.515577, "lumo-energy": -0.02817, "polarizability": 76.47, "zpve": 0.155834, "hash": "4367633458306371963485987141196931956863163318324517616886274295067531326358912012196554835907940532649015798131213552594732715173384899800304037923166498", "id": "MD_4367633458306371963485987"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4456283875370465478007383
|
4456283875370465478007383098270290059457079159939352958620187252817595928407770897963995498919290465449128896524425687710964500377994027884502206913065593
| 2025-04-16T19:56:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.628153
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2896394512650240557486126
|
2896394512650240557486126747218244723259058751942846212672147166327688472631631139317233981754523374731642906400572682651098403780927310565699526449137176
|
5738324121643849274409651534109653740473857691178904710491085763609378939160377609982353191621191559994164372372707512687939421727651066704748754324273653
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0678778857,
-0.3082593632,
-0.2303754951
],
[
1.4229425488,
-0.060109459,
-0.085235624
],
[
2.0326649763,
-0.8433927987,
1.0696442525
],
[
1.729622427,
1.3750854471,
0.0949745425
],
[
2.6513466519,
1.3196168258,
-0.9788404918
],
[
1.9340454255,
1.0359951791,
-2.293573532
],
[
2.7593119493,
1.1443222158,
-3.5144782556
],
[
2.3550210426,
1.5247669261,
-4.5862747564
],
[
2.3248198037,
-0.0907493456,
-1.3336389607
],
[
-0.5871014375,
0.0013621154,
0.6821913255
],
[
-0.4934938112,
0.2474976415,
-1.0679509088
],
[
-0.2617079347,
-1.3742199843,
-0.3871733756
],
[
1.5368478815,
-0.57525065,
2.0071505496
],
[
1.9110989846,
-1.9202733624,
0.9104629246
],
[
3.0990790387,
-0.6240750205,
1.1669017656
],
[
3.5776179652,
1.876684347,
-0.9008043516
],
[
0.8998478925,
1.3440385898,
-2.4039321177
],
[
3.8268698492,
0.8466860587,
-3.3774091857
],
[
2.9553201523,
-0.9171074224,
-1.635302125
]
] |
[
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_1536"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7898/MD_1240685977263019725537898.json
| null |
{"dipole-moment": 3.4876, "electronic-spatial-extent": 1341.393, "enthalpy": -422.523195, "heat-capacity": 33.921, "homo-energy": -0.24263, "homo-lumo-gap": 0.21993000000000001, "internal-energy-298K": -422.524139, "lumo-energy": -0.0227, "polarizability": 78.45, "zpve": 0.15405, "hash": "12406859772630197255378987848165888658147497118992927472475284325619704671309148625347493841151317015271889170172761118578899746691314263720605399568695340", "id": "MD_1240685977263019725537898"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4459560219500809823552582
|
4459560219500809823552582114520850178438061784566336257757949050175621278113371804893409288659607500170380027399088069014139133904066177664331304038987441
| 2025-04-16T17:52:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.912503
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8945472094729106567298092
|
8945472094729106567298092115795404498398997936767892751038624792977815533896214547280400375942868556812803344806971454799454289345620106673039136050618352
|
3934920835900226003793434267332292710362112859629598951393495525186006956573166310690572344039383558631769406854448564272496288459312231293251973280332648
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5094324483,
2.2407165575,
1.2008089795
],
[
-0.848832946,
1.1835711494,
0.1540173384
],
[
-2.2996333404,
0.6426454606,
0.1804990892
],
[
-2.2041521212,
-0.804448586,
-0.2968846186
],
[
-3.3730916479,
-1.73978821,
-0.1638660084
],
[
-1.4314003867,
-0.9080655032,
-1.4959490087
],
[
-0.7886874955,
-1.2369729807,
-0.2460623259
],
[
0.0174556624,
-0.0820805057,
0.2845747545
],
[
1.1066838321,
-0.1534980794,
0.795369686
],
[
-0.7322881626,
1.880603468,
2.2106887457
],
[
0.5560408616,
2.4809268975,
1.1647566796
],
[
-1.0806841897,
3.1585507633,
1.0331024314
],
[
-0.6445123308,
1.5831961277,
-0.8473158436
],
[
-2.6933529226,
0.6609604838,
1.2041013778
],
[
-2.9846020716,
1.2243234743,
-0.444702828
],
[
-3.6699058918,
-1.8435738145,
0.8846886858
],
[
-4.2346154212,
-1.3546154226,
-0.7204572485
],
[
-3.1245828764,
-2.7272104625,
-0.5600216777
],
[
-0.4565854734,
-2.2627357176,
-0.1200391084
]
] |
[
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_3840"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6773/MD_6475658614845143367056773.json
| null |
{"dipole-moment": 3.0423, "electronic-spatial-extent": 1163.7083, "enthalpy": -422.570929, "heat-capacity": 33.099, "homo-energy": -0.23766, "homo-lumo-gap": 0.21123, "internal-energy-298K": -422.571873, "lumo-energy": -0.02643, "polarizability": 75.53, "zpve": 0.155707, "hash": "6475658614845143367056773790665824407300229114224810654803437827077311726516478561243638165910654879739702308549925385985294834952392804484734929547913099", "id": "MD_6475658614845143367056773"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4449010841066418913704835
|
4449010841066418913704835248740978960898836980328677159162705631004130285584878583927800142933547366792263924064380931388691347306525238552507684193860160
| 2025-04-16T18:48:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.180525
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1019358202005217723606293
|
10193582020052177236062931129169458354593222594342336984493543244932002929442628924346431187572169302649766291913189352848102480359035909439420199281858687
|
13355415684649208679130541835641599056239821978894305181541769337790537095191172600487000899132965975036632531954051223133022073244592009789994732842947593
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.144709885,
-0.3614100871,
0.2060611228
],
[
1.3131252884,
-0.1033472338,
0.0230006174
],
[
2.5070287469,
-0.1228219222,
0.9642811916
],
[
3.3114475706,
-1.0560142076,
0.0601701218
],
[
2.3991289442,
-0.5382060341,
-1.0828436718
],
[
2.1800733413,
-1.2503908248,
-2.2490975795
],
[
2.7792168505,
0.9517171409,
-1.2485034731
],
[
2.1549694066,
1.1320823705,
0.1337663759
],
[
1.7516995442,
2.3109681848,
0.7280348777
],
[
-0.5309423443,
0.2174851281,
1.0516339818
],
[
-0.7149166848,
-0.0682683733,
-0.6827810014
],
[
-0.3545594878,
-1.4195316057,
0.4022134067
],
[
2.477484698,
-0.0891387298,
2.0462849104
],
[
4.3924486561,
-0.9090028524,
-0.0498072834
],
[
3.105623684,
-2.1074199434,
0.2955354181
],
[
2.0136813307,
-2.170449065,
-2.0173180869
],
[
3.8386955289,
1.1872296979,
-1.4056327476
],
[
2.1656294111,
1.4241569964,
-2.020176077
],
[
2.5165145706,
2.7166812507,
1.1514421864
]
] |
[
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_2104"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5141/MD_9256507179562160845115141.json
| null |
{"dipole-moment": 1.8008, "electronic-spatial-extent": 1034.2219, "enthalpy": -422.508127, "heat-capacity": 34.064, "homo-energy": -0.23472, "homo-lumo-gap": 0.30269, "internal-energy-298K": -422.509071, "lumo-energy": 0.06797, "polarizability": 75.66, "zpve": 0.155599, "hash": "925650717956216084511514162421952456114482114067064472872242567543722872867392752081235566744091226097084425729272942573152373664435478629189830787904512", "id": "MD_9256507179562160845115141"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4462449919737565625326438
|
4462449919737565625326438289580305464750975922235045303111406098853629972934997160997560517537409537275752406598445368480856089298485615729534463830700698
| 2025-04-16T20:03:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.80743
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3036861708618911593150922
|
3036861708618911593150922648582148108073890362214170203525784963587174487007189924244413360384750180347063972178449003433988970542296017025476427021377965
|
2734629463993227512597899894414865561065902597481705248115586652883048612698570038177857864576542835621111462097304042814157545484232063189729845944050179
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.0725450942,
-2.2710065956,
2.99878269
],
[
2.0306206601,
-2.7466605593,
1.9658599031
],
[
2.6091493388,
-3.6722596596,
0.9933585243
],
[
3.0961758307,
-4.4080521492,
0.1767590796
],
[
1.4131966939,
-1.555775546,
1.2434313325
],
[
0.4968895712,
-0.7675960909,
2.0009044305
],
[
-0.0072018151,
-1.5043104586,
0.8798794163
],
[
-0.5359338175,
-0.7013868105,
-0.2929409851
],
[
0.3995133187,
0.1922361783,
-0.8632604401
],
[
3.4858932677,
-3.1187846491,
3.550419794
],
[
3.8982601413,
-1.7516979698,
2.5033190489
],
[
2.5997516185,
-1.5833960931,
3.7048662383
],
[
1.2214419018,
-3.257745744,
2.5034952618
],
[
3.5219059394,
-5.0722381624,
-0.5340489568
],
[
2.1143175937,
-0.9663454976,
0.6525603901
],
[
-0.6358254054,
-2.3543121115,
1.1561680667
],
[
-0.9398551736,
-1.4043216691,
-1.038519588
],
[
-1.3719788831,
-0.0842852711,
0.0555305088
],
[
1.0371136049,
-0.325895011,
-1.3641782148
]
] |
[
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_5715"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7415/MD_6095610073462458929007415.json
| null |
{"dipole-moment": 2.3397, "electronic-spatial-extent": 1466.7287, "enthalpy": -422.489725, "heat-capacity": 36.484, "homo-energy": -0.25685, "homo-lumo-gap": 0.30108, "internal-energy-298K": -422.490669, "lumo-energy": 0.04423, "polarizability": 77.55, "zpve": 0.153707, "hash": "6095610073462458929007415534537723308021750164765566941475989168441411573298884106018638392648634150596877333819417922806434290231436588083402039788040149", "id": "MD_6095610073462458929007415"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4466603124622489019183775
|
4466603124622489019183775799896414180259901791734069000573305197476696183914428022235450622397762593459634128454377374071962422234660749261288507528257248
| 2025-04-16T17:31:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.613695
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8315966900808298450670832
|
8315966900808298450670832669447832947898934665287189290431100055491751183000782247526944751159669627246125729953845138433941377175762921565706996440232729
|
6864373767439015379233547730560566451768037937931431840564002925161157769142559003207146525782230601610431782486521664460799680677588634815832523902941090
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.2710404599,
0.3936959133,
1.2855840476
],
[
4.0355301848,
-0.1174016209,
0.554063588
],
[
4.1103343698,
-0.2627120411,
-1.0130109184
],
[
2.6860909598,
0.3421021705,
-1.1079515794
],
[
2.8375947459,
0.8714557448,
0.3385477644
],
[
1.6758948812,
0.8151706427,
1.3099477497
],
[
1.7470643234,
1.2355178228,
2.4376288276
],
[
3.5899024192,
-1.4503231909,
1.1046093263
],
[
2.4480609859,
-1.7627969701,
1.3362481926
],
[
5.0251975702,
0.6654806056,
2.3171842214
],
[
6.0635255103,
-0.3631922616,
1.3093529922
],
[
5.6716681918,
1.2814591552,
0.7873076613
],
[
4.8796905354,
0.3991707077,
-1.4198051747
],
[
4.2657005681,
-1.2668100551,
-1.4171246673
],
[
2.5114274911,
1.0772788973,
-1.8952580422
],
[
1.9158686197,
-0.4317521388,
-1.1691943002
],
[
3.2280386413,
1.8940745767,
0.3567167268
],
[
0.7330769451,
0.3887894825,
0.9049265083
],
[
4.4194391972,
-2.1805419508,
1.2466791958
]
] |
[
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_1711"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7066/MD_5850631144486587481797066.json
| null |
{"dipole-moment": 4.1791, "electronic-spatial-extent": 1095.7994, "enthalpy": -422.558087, "heat-capacity": 33.961, "homo-energy": -0.2388, "homo-lumo-gap": 0.20453000000000002, "internal-energy-298K": -422.559031, "lumo-energy": -0.03427, "polarizability": 76.56, "zpve": 0.154152, "hash": "5850631144486587481797066694083997688433798964305607584414753595667518880810542275430174302848386165771745727282191577720794278182621079212530709186600363", "id": "MD_5850631144486587481797066"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4444368328107530190967168
|
4444368328107530190967168879167688290740647958398193401491315339892052504755802116562789392786809688194971404581818124534328464323600704384355360579995559
| 2025-04-16T18:15:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.020232
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4137773375239048446169299
|
4137773375239048446169299074389252028632760325309260895382236156153003502402455538913147548809383656206077098390639285010183381837076865671601687264741409
|
830306549911643421949173787694345108095173687684329465252754350303814625792673383026410469497128290171951992680948307353695030648478501760133201580920522
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1972884117,
-0.3790728104,
1.0308999387
],
[
1.2348834534,
0.263143519,
-0.3456601112
],
[
2.1359728545,
-0.3190228672,
-1.4551374105
],
[
1.9660172733,
1.0724746975,
-2.2082855012
],
[
2.1091352515,
1.5077355903,
-0.7268173654
],
[
2.2477646583,
2.6399246737,
0.1487546729
],
[
3.346789531,
1.9277086862,
0.831389209
],
[
3.5152406519,
1.0612336924,
-0.4606743798
],
[
3.4513256276,
-0.3259970581,
-0.8059695244
],
[
0.5025509205,
-1.226080078,
1.0328812796
],
[
2.1796400994,
-0.7510920138,
1.3284790723
],
[
0.8445400652,
0.3328411979,
1.7846149075
],
[
0.21996534,
0.4267917003,
-0.7204595588
],
[
1.9627289958,
-1.2696730923,
-1.9539334313
],
[
2.7459473487,
1.3894950872,
-2.9020107971
],
[
0.975101354,
1.1446074562,
-2.6591020358
],
[
4.1717343684,
2.6064678718,
1.0596165163
],
[
2.9970834287,
1.4257746095,
1.7351741376
],
[
4.2642890961,
1.5510430178,
-1.0913032885
]
] |
[
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_3045"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6416/MD_3244133318370836465626416.json
| null |
{"dipole-moment": 0.8178, "electronic-spatial-extent": 925.3225, "enthalpy": -422.468626, "heat-capacity": 29.548, "homo-energy": -0.23999, "homo-lumo-gap": 0.29601, "internal-energy-298K": -422.46957, "lumo-energy": 0.05602, "polarizability": 74.37, "zpve": 0.158318, "hash": "3244133318370836465626416087810863368778824270481206479908909313431127376487736771134575132306793926042986567122871801595174221320280247168405423537172387", "id": "MD_3244133318370836465626416"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4447824708442926037472845
|
4447824708442926037472845618585583720386089867483016479703234576620968738422799570385623938765023095089015216098687758827675438550498105378559031349702086
| 2025-04-16T21:43:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.665532
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9113514748660477277309299
|
9113514748660477277309299375223095497493811454163495253943481162988716966592961539012759159215482732099385557487034866677351104637551273953666663193984054
|
11653053494908502713310211282096358627379312529875401561073011786941545400019510390226902121225709519343603875672795250684929792227680540693608678781638472
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0333457223,
-0.2167838627,
0.0754050745
],
[
1.4281484934,
0.1301165541,
-0.0528194759
],
[
2.0653032868,
0.5041631726,
-1.4135230784
],
[
3.4099561982,
-0.0324598134,
-0.8604907349
],
[
4.041062366,
0.990145658,
0.1142515481
],
[
3.1084152249,
0.7821766851,
1.3232280207
],
[
3.0910921076,
-0.6300124378,
1.4667402816
],
[
2.5960459359,
-0.9024699827,
0.1734469564
],
[
1.7818567556,
1.1207470079,
0.9372955838
],
[
-0.2457677018,
-0.60911729,
1.0741634938
],
[
-0.6542645104,
0.6716688968,
-0.0799131536
],
[
-0.3192938248,
-0.9676975883,
-0.6674788156
],
[
1.6734695917,
-0.1186541029,
-2.2240871064
],
[
2.0154707723,
1.5567316426,
-1.7035529824
],
[
4.1137865755,
-0.5091488673,
-1.5414917099
],
[
5.0669932101,
0.7235628512,
0.3822064756
],
[
4.0210240562,
2.0152155906,
-0.262465762
],
[
3.357112156,
1.271137377,
2.2640979794
],
[
2.4326195292,
-1.9645407306,
0.0097379653
]
] |
[
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_2193"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3740/MD_3058794196609740802203740.json
| null |
{"dipole-moment": 1.6076, "electronic-spatial-extent": 902.8412, "enthalpy": -422.566469, "heat-capacity": 28.482, "homo-energy": -0.25171, "homo-lumo-gap": 0.34073, "internal-energy-298K": -422.567413, "lumo-energy": 0.08902, "polarizability": 73.03, "zpve": 0.159435, "hash": "3058794196609740802203740029557264130648329680322163144572355996989887142591071025978980610171080146960174522223919395789975078741862248265927437849438032", "id": "MD_3058794196609740802203740"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4447292493275784142645220
|
4447292493275784142645220882143214824078150388991921197885696368134142349641032438177261620143430190171050736064526198835458391611126502934284379867598749
| 2025-04-16T20:04:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.516513
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1316570148045106869892117
|
13165701480451068698921172780255441467276355589868983303403116271430916134347559440642427516568947163570108435363028053288801061451696720670018329811868226
|
3260086896475611590640470335088010461433067214265335501577857499564136456005096680375219859332422615210737546627001809997320290895385930612150708405987747
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6254794091,
-1.0131029137,
-2.9842385889
],
[
-1.8993984949,
-0.8761043292,
-1.5111893274
],
[
-0.4755102784,
-0.8695596088,
-2.0178864595
],
[
0.3081385377,
0.4046024957,
-1.9896988886
],
[
1.3688086302,
0.4683314076,
-2.987011702
],
[
2.3991584932,
0.6618828058,
-1.9943622453
],
[
1.3605168078,
0.5690556716,
-0.8859713383
],
[
1.2877081776,
1.1246559792,
0.4605667776
],
[
1.471191335,
-0.2835206093,
0.233364241
],
[
-1.7748391619,
-1.9797598648,
-3.4512903122
],
[
-1.8538429283,
-0.1693212964,
-3.6268183818
],
[
-2.319350459,
0.059970092,
-1.1572347259
],
[
-2.2337307647,
-1.7467535723,
-0.959243359
],
[
0.1131447759,
-1.7594214093,
-1.8194726339
],
[
-0.3653986804,
1.2681113777,
-2.0954249724
],
[
3.142950402,
-0.1442692684,
-1.9958316467
],
[
2.9063374676,
1.6289800277,
-2.1026872568
],
[
2.1474633751,
1.6440542432,
0.8819722805
],
[
0.3217434045,
1.4065127315,
0.8777805997
]
] |
[
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_0468"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5698/MD_7745004931162086076985698.json
| null |
{"dipole-moment": 1.6333, "electronic-spatial-extent": 1221.1547, "enthalpy": -422.482711, "heat-capacity": 31.325, "homo-energy": -0.25097, "homo-lumo-gap": 0.32075000000000004, "internal-energy-298K": -422.483655, "lumo-energy": 0.06978, "polarizability": 76.01, "zpve": 0.156214, "hash": "7745004931162086076985698082842699303665630660402252047979743624499275407083672197777443031301780063467482681484708273391313050852844892453714066727405856", "id": "MD_7745004931162086076985698"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4452315206675918317728233
|
4452315206675918317728233044109919246733987236907968479400372466983668640902177083776266872183194390917191333385973957578461774838296285573736501614337837
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.266513
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5262163855004562150483894
|
5262163855004562150483894092510330942621831201098568522645858331834414407537610360352991204427050808705022301750937513567760148286223719716658910255555328
|
12708594098732414258120885648118669180090933264992164852181660166514190652330042986195339397688039376860736246101454074130258370033778452966837420919948769
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4776732928,
-0.0422668501,
0.0710911129
],
[
0.0215952384,
-0.0318151589,
0.0691240487
],
[
-1.1830689499,
0.0067063673,
0.0540959674
],
[
-2.6565695079,
0.0048726793,
0.0819055209
],
[
-3.1661990191,
0.7269778594,
1.1932957319
],
[
-3.1627106761,
-1.4319214364,
0.108820218
],
[
-2.7655744481,
-2.0990083922,
1.2806813197
],
[
-3.3191399389,
-2.2197078296,
-1.1613899455
],
[
-4.5356716911,
-1.7572123695,
-0.3760565572
],
[
1.8732483018,
-0.0330996505,
1.0926359001
],
[
1.8715360039,
-0.9334822678,
-0.4296783329
],
[
1.8796243433,
0.8350000902,
-0.4473071723
],
[
-3.0416207027,
0.5109811745,
-0.8107798409
],
[
-3.0395351817,
0.1479760182,
1.9565190681
],
[
-1.8026348618,
-2.1754359528,
1.2434674584
],
[
-3.0932749019,
-1.7371699939,
-2.1065092127
],
[
-3.0703537665,
-3.273868706,
-1.1149334636
],
[
-5.1432357871,
-0.9539911531,
-0.7776964473
],
[
-5.0807530976,
-2.5075767483,
0.1844377263
]
] |
[
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_0998"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8088/MD_6003157457506673923538088.json
| null |
{"dipole-moment": 2.4808, "electronic-spatial-extent": 1450.3466, "enthalpy": -422.505073, "heat-capacity": 37.094, "homo-energy": -0.25274, "homo-lumo-gap": 0.29385, "internal-energy-298K": -422.506017, "lumo-energy": 0.04111, "polarizability": 80.27, "zpve": 0.15389, "hash": "6003157457506673923538088911959081235181396726077872721961232773738987796264197385760549827571198396075114524829586651229673837873413102384527675378295346", "id": "MD_6003157457506673923538088"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1012533605070155290936337
|
10125336050701552909363375049309828841261660286391480398438783481495488212910074782671630127108051369830789765976617185246522841218481957113039407350708160
| 2025-04-16T21:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.371531
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2055949418727133852064089
|
2055949418727133852064089609746151086973442980881111995514995538758260388930590761091070047317939252158322726817147246669064441870078842823749989350922181
|
237201739587603513817495365083268587128184469084373793811995564685286468656054671605762059395476500609824746974649274884747883272616305185857229251843809
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4660533941,
-0.0371241517,
-0.0008426527
],
[
0.0574759847,
-0.0396046849,
0.1271204995
],
[
-0.4111735118,
0.6921211247,
1.2323158997
],
[
-1.9440058429,
0.489533258,
1.3617677152
],
[
-2.3523200742,
1.3629236818,
2.5782705201
],
[
-1.5424136879,
0.3710881445,
3.4108958772
],
[
-1.6616690267,
-0.7121445767,
2.3533126628
],
[
-0.3264789271,
-0.0619801441,
2.5657068628
],
[
0.7815844516,
-0.6583163084,
3.1377392097
],
[
1.9545975917,
-0.535337957,
0.8450400895
],
[
1.7039809885,
-0.5744742931,
-0.9222841857
],
[
1.8592329134,
0.9892895427,
-0.0816968101
],
[
-0.0362887967,
1.7296044602,
1.190486951
],
[
-2.534093669,
0.4413949357,
0.4502432529
],
[
-2.0556786531,
2.4186658315,
2.5655800475
],
[
-3.4223431995,
1.2880588361,
2.7928462572
],
[
-1.5179880062,
0.2351157899,
4.4857681533
],
[
-1.9850147988,
-1.7405375941,
2.3987951108
],
[
1.23212653,
-0.0042658252,
3.6840727895
]
] |
[
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_5569"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3334/MD_7809483379545611174703334.json
| null |
{"dipole-moment": 1.8916, "electronic-spatial-extent": 1084.1503, "enthalpy": -422.478782, "heat-capacity": 32.012, "homo-energy": -0.22707, "homo-lumo-gap": 0.29855, "internal-energy-298K": -422.479726, "lumo-energy": 0.07148, "polarizability": 75.39, "zpve": 0.156337, "hash": "7809483379545611174703334222940288844470213826661170444715460982134385550943443526853356662553922728734492965849082321740822968045033947296394787882055283", "id": "MD_7809483379545611174703334"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1012554114916925560266033
|
10125541149169255602660330394625228649750022141677639303689873990286948013041241814511380994947678810360929098510192564232904468916901912340207679021348607
| 2025-04-17T17:56:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.24078
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1214180530739463697183080
|
12141805307394636971830804295248332147920754315585623312449488365316913932002393439790930446169780049364907929690414650356306960161338420955205692328685450
|
3193921391963563461335569261565574613336638695681810678446842150449732677610108328290666330486393359912375775266563083700494320985928927216156936941664489
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1448190116,
0.2017883492,
-0.1906456936
],
[
1.3595765368,
0.0170049686,
-0.1722032218
],
[
2.1774680316,
1.1959902901,
0.3455769692
],
[
3.7227132596,
0.9795637338,
0.3224265819
],
[
4.6152124158,
2.0296745022,
0.4149651526
],
[
4.1637002246,
-0.3227933029,
-0.2489954117
],
[
3.5674538371,
-0.2903647311,
1.1507596778
],
[
2.0248784159,
-0.0472299571,
1.1811361474
],
[
1.3224032515,
-0.1564898124,
2.3705254401
],
[
-0.4831775639,
0.7818481266,
0.6717822101
],
[
-0.4633495938,
0.71863126,
-1.1017488759
],
[
-0.6580529544,
-0.7660482037,
-0.1604850821
],
[
1.7355041919,
-0.5784177421,
-0.9989602118
],
[
1.7273906585,
2.1719375135,
0.4838743774
],
[
4.3980372333,
2.5389646566,
1.2044467917
],
[
3.6894247254,
-0.8097726079,
-1.0945337135
],
[
5.2445595067,
-0.4333237443,
-0.235590247
],
[
4.1145907663,
-0.6294865045,
2.0212951052
],
[
1.0586617087,
-1.0780187246,
2.4794575639
]
] |
[
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_2828"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0107/MD_9919823374324719596840107.json
| null |
{"dipole-moment": 1.4482, "electronic-spatial-extent": 1144.8654, "enthalpy": -422.473316, "heat-capacity": 34.911, "homo-energy": -0.20279, "homo-lumo-gap": 0.27593, "internal-energy-298K": -422.474261, "lumo-energy": 0.07314, "polarizability": 75.41, "zpve": 0.15468, "hash": "9919823374324719596840107618166317187400090148403747776521933436812199319324014369223636663116748237123380597698776731552187456352729906379045038727873416", "id": "MD_9919823374324719596840107"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013059301249696430835962
|
10130593012496964308359625807572050534399460278466056452908747837358142912653697739907997100154833207651138472545511107115960874525865013655729980390375196
| 2025-04-16T17:23:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.077739
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1142878290730485839339517
|
11428782907304858393395176707600056340478106920369973889181678578508017318204435137842563599096432450463328766045799248274926647264267572442389615399089890
|
3624587356169977453370231927866692496952435165455815601683588112893679557356027316411620950155932122650944148472232914106477849000087346063988255690530768
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.0499153863,
0.543728745,
0.805229223
],
[
-2.911380804,
-0.0081887121,
-0.1872636838
],
[
-2.2774963898,
-0.3902456753,
-1.4177311033
],
[
-2.0393324435,
0.8563522982,
-2.3050282741
],
[
-1.5786178022,
2.0690691482,
-1.4832709714
],
[
-0.4800584206,
1.8459755763,
-0.6072687709
],
[
-0.6104937185,
0.758225665,
0.3155995178
],
[
-0.139065648,
-0.5475972916,
-0.2929665217
],
[
-0.9759951557,
-1.1184381935,
-1.1522689212
],
[
-2.4821119885,
1.4949248913,
1.1415414749
],
[
-2.014758803,
-0.1351048095,
1.6681641052
],
[
-2.9963259662,
-1.0555359715,
-1.9035233422
],
[
-1.3111616811,
0.6103570604,
-3.0853070395
],
[
-2.9736277005,
1.1415010911,
-2.802741526
],
[
-1.2510371517,
2.8710547369,
-2.1516665575
],
[
-2.4410096658,
2.4498127578,
-0.9184186271
],
[
0.0067034893,
1.0404671607,
1.174031435
],
[
0.8201756332,
-0.9692375614,
-0.0135636914
],
[
-0.767062667,
-2.049569776,
-1.6692743159
]
] |
[
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_0613"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9380/MD_2092245591333449600509380.json
| null |
{"dipole-moment": 0.7305, "electronic-spatial-extent": 903.0021, "enthalpy": -422.544558, "heat-capacity": 28.607, "homo-energy": -0.24008, "homo-lumo-gap": 0.24114, "internal-energy-298K": -422.545503, "lumo-energy": 0.00106, "polarizability": 74.21, "zpve": 0.16052, "hash": "2092245591333449600509380988819506781817402086754210974135881093506285926282891564428885473577409730154878620089741479043015399227152043869432734118570026", "id": "MD_2092245591333449600509380"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013161633661110500594155
|
10131616336611105005941553825626616654176869202829804247759831566757363600095309318053411935760427508212979469577934514448913744741991483875442974173760594
| 2025-04-16T18:12:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.137096
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1037378583359313576759056
|
10373785833593135767590564899493502690163984464957771507394190133776027402670865245301962381851367632887069356148587314076640092052762957533530308750171047
|
8958681125635886395454828800627334553254120878276232667081504343939759192632243695421425359592409956312248872185656070741156471822464155796321967662944118
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5182057613,
0.6030617346,
0.2509884619
],
[
-0.797499915,
0.7093144315,
0.7499664845
],
[
-1.0410255926,
0.1191519993,
2.183358562
],
[
-1.5451100673,
1.4142358071,
2.8468067858
],
[
-2.4792446835,
1.9107094671,
1.8268979893
],
[
-1.2628109249,
2.1587771297,
1.0537881029
],
[
-0.556517703,
2.4821353163,
2.3704715871
],
[
-0.2816126683,
3.8110673007,
2.9753297671
],
[
0.853618909,
2.8219473313,
2.7474819948
],
[
1.1119374849,
0.9740687419,
0.9124210831
],
[
-1.4409700721,
0.2459726374,
-0.000146121
],
[
-1.8007222217,
-0.6646573206,
2.2013422861
],
[
-0.1176943247,
-0.2725624491,
2.6208678578
],
[
-1.953232315,
1.3855621341,
3.8573329174
],
[
-1.3730561558,
2.8630756154,
0.2295328271
],
[
-0.3223101598,
4.6889156265,
2.3388153063
],
[
-0.5993985161,
3.9869908125,
3.9978883205
],
[
1.5679983888,
3.0559905193,
1.9636818866
],
[
1.2893010158,
2.3390276247,
3.6168732507
]
] |
[
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_4169"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3125/MD_9900437582510474237963125.json
| null |
{"dipole-moment": 2.2037, "electronic-spatial-extent": 1008.3488, "enthalpy": -422.508429, "heat-capacity": 30.814, "homo-energy": -0.23795, "homo-lumo-gap": 0.30723, "internal-energy-298K": -422.509374, "lumo-energy": 0.06928, "polarizability": 74.28, "zpve": 0.158004, "hash": "9900437582510474237963125982673035488188904282904803563373417794630976901831150999051621202059422018825241431664558125522094334617823370406343401250959425", "id": "MD_9900437582510474237963125"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4472351965405503585540761
|
4472351965405503585540761975688991242111731243954740341276587377428300252594034596005338686931837841879982386861189246554971290427430485825431069822386889
| 2025-04-16T16:55:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.613758
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6690140755766465949619970
|
6690140755766465949619970761264894209086418604492895680834978417840909321208223036384678662911404678991915992644482205320555437578066784434886138461053079
|
113702147383480514730092006814881181018343180928179264320724461948499501852740769080728114500741465894342566753176071580953774224486496977108821175024952
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4048856997,
-0.0720726243,
-0.1084100088
],
[
0.0171461079,
-0.117623019,
0.1503152667
],
[
-0.4296792255,
0.6340321184,
1.2492033702
],
[
-1.9323413838,
0.9452179996,
1.105510183
],
[
-1.6982692966,
2.3673174839,
1.0301222409
],
[
-0.2694773884,
2.1888388368,
1.2290333445
],
[
0.2008499063,
2.5328017129,
2.6114580278
],
[
0.3627373236,
1.44269412,
3.3650725098
],
[
0.0532547762,
0.1557076358,
2.6386202259
],
[
2.003304095,
-0.5079513693,
0.7038584914
],
[
1.5728879273,
-0.6595507774,
-1.0138208527
],
[
1.7560987191,
0.9544447637,
-0.284198063
],
[
-2.3674233782,
0.5480129058,
0.1823675712
],
[
-2.5602480044,
0.6734607145,
1.9629223241
],
[
0.2947388196,
2.6574354168,
0.4153484662
],
[
0.362161781,
3.5528635247,
2.9411138965
],
[
0.6827842521,
1.4510050673,
4.4021852463
],
[
0.9343790351,
-0.4929330364,
2.5628473263
],
[
-0.7140450959,
-0.4364999539,
3.1525116335
]
] |
[
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_5285"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6735/MD_6918140192429628882146735.json
| null |
{"dipole-moment": 2.3658, "electronic-spatial-extent": 1034.8866, "enthalpy": -422.524182, "heat-capacity": 30.95, "homo-energy": -0.24207, "homo-lumo-gap": 0.24921000000000001, "internal-energy-298K": -422.525127, "lumo-energy": 0.00714, "polarizability": 75.21, "zpve": 0.15715, "hash": "6918140192429628882146735900036782707857717181734630748941213489967839927646333596154409645071764658277804339254828844937798712266218447794859888564290236", "id": "MD_6918140192429628882146735"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4472852559082487239693841
|
4472852559082487239693841788160214115891875546748443892512527094611229387346950829137179357855287183300283496091735085483625743272331106138099901062226678
| 2025-04-16T17:47:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.597576
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6814814708573715672922493
|
6814814708573715672922493793119127756395441236413394225280999438506235873349754703379215914250623744822972301466217656891473377649486565738690276634757183
|
3906270785715228694215309883037590942974491683695650255814213644264105635278087671345915261000904774173245223776715899375645259782503096949050063227980926
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.349534952,
1.8591345817,
-0.2216747958
],
[
-1.1392931054,
2.0340193966,
0.6914128033
],
[
-0.5543595196,
0.6680737355,
1.1209785472
],
[
0.4240954705,
0.1291604162,
0.0995431362
],
[
1.5757882205,
-0.134795353,
0.3338281912
],
[
-0.166682028,
3.2146736886,
0.3246713711
],
[
0.3099619682,
3.3143588421,
1.7903400766
],
[
-1.2325844409,
3.1786117813,
1.7602528103
],
[
-1.2501196422,
4.168462693,
0.6598529369
],
[
-3.1506050372,
1.3263092255,
0.3034656328
],
[
-2.7286170205,
2.8263653341,
-0.5501822776
],
[
-2.0932686211,
1.2651263613,
-1.106174989
],
[
-0.0451363742,
0.6994070997,
2.0849322934
],
[
-1.3836303412,
-0.0467164532,
1.2052938826
],
[
0.0098618683,
0.001236631,
-0.9269125788
],
[
0.3860991397,
3.3918424949,
-0.5992040778
],
[
0.9243721369,
2.518352652,
2.2098226267
],
[
0.6578524704,
4.3071176622,
2.0744676729
],
[
-1.9605572321,
3.3092136307,
2.5628977279
]
] |
[
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_1680"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2518/MD_2231754347144070825742518.json
| null |
{"dipole-moment": 1.8185, "electronic-spatial-extent": 1176.8513, "enthalpy": -422.484408, "heat-capacity": 32.483, "homo-energy": -0.24531, "homo-lumo-gap": 0.21802, "internal-energy-298K": -422.485352, "lumo-energy": -0.02729, "polarizability": 75.66, "zpve": 0.154658, "hash": "2231754347144070825742518994590422954164982495258311068741556030681478917884060699797625987556358055327176876842789652599924662160095199416624007129012161", "id": "MD_2231754347144070825742518"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4476588703851257448466265
|
4476588703851257448466265534676807095318718078755483838857416001510686674073185760222452009889298563485719135020308605242780761483673955527958184622605082
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.468748
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1940524353910055051796420
|
1940524353910055051796420120299290784268716588763678261886936315566214961567481781833855088302201211028024457231575124818397849877186376114668424841634096
|
868921843373326546460102482876622816579054650241179362677187271502159505422486912277921777143535055783332554426496330571911760408914687171736069122743184
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7859172119,
0.0610230275,
0.9117069073
],
[
0.2879040245,
-0.047368716,
-0.1853399572
],
[
-0.5915065728,
0.9862564458,
-0.8095468311
],
[
-1.4494217663,
1.7774470397,
0.1762811955
],
[
-0.2552897288,
2.4273356187,
-0.4299535143
],
[
-1.1368844321,
0.700141793,
-2.1904963671
],
[
-1.7738272948,
-0.6961804815,
-2.4042238944
],
[
-0.6453198735,
-1.1352059896,
-3.1895848088
],
[
-0.1156563033,
0.2061854232,
-3.2460496495
],
[
0.4668495576,
-0.9527744553,
-0.8032494377
],
[
-2.4361486718,
2.0729555328,
-0.1634756956
],
[
-1.3811434916,
1.4698052147,
1.2132126255
],
[
-0.4010372778,
3.1805422608,
-1.1966525713
],
[
0.6181444095,
2.557886902,
0.1982196733
],
[
-1.7582007567,
1.5369578339,
-2.5173338938
],
[
-1.9227093341,
-1.313589158,
-1.5106258723
],
[
-2.7011038744,
-0.6896413923,
-2.9920493052
],
[
0.943445774,
0.2461553883,
-2.9657260873
],
[
-0.2381279793,
0.6506928322,
-4.2424618861
]
] |
[
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_0786"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3254/MD_6593676208612091110573254.json
| null |
{"dipole-moment": 3.2102, "electronic-spatial-extent": 1190.1237, "enthalpy": -422.517481, "heat-capacity": 31.71, "homo-energy": -0.25055, "homo-lumo-gap": 0.22309, "internal-energy-298K": -422.518425, "lumo-energy": -0.02746, "polarizability": 75.5, "zpve": 0.156353, "hash": "6593676208612091110573254294430004447944856707032231763992520475858853027518549796730514134914822189749452843346706234632794711571371936948994110909342668", "id": "MD_6593676208612091110573254"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4476622966241173765812928
|
4476622966241173765812928270428617734222559515483312066972338792438624577701904445646468758708622493896673017536103585824172327501927409879767442876334720
| 2025-04-16T16:04:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.765135
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4681114902017053866150164
|
4681114902017053866150164089452743278260513441147678239130805650774729020705753843695158158430050708321549833164868257422894246122774843029887206849575564
|
9205466620983111826614617727110413272606216843906331382812892085773502495446268252905544099184597203663788207934693706211902577288455039009627016566244018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.8166799892,
2.6854586699,
3.5716215913
],
[
-2.7655075818,
2.0317069563,
2.7165096529
],
[
-2.988905693,
0.62196975,
2.1613284102
],
[
-1.6001218218,
0.0380192403,
1.8922661839
],
[
-0.6870744982,
0.6741492916,
0.894203942
],
[
0.259190151,
-0.1952202218,
0.3423971766
],
[
-0.5510871009,
1.0464230587,
2.359149367
],
[
-1.3104244983,
2.2652655897,
2.816621824
],
[
-2.0918037279,
2.8994146333,
1.7840096071
],
[
-4.0347333846,
2.0786298248,
4.4567809674
],
[
-3.4839796711,
3.6744851335,
3.8964630357
],
[
-4.7508906078,
2.8102276975,
3.0125802024
],
[
-3.5049457982,
0.0158353652,
2.9144508938
],
[
-3.626520994,
0.6456382939,
1.2704907351
],
[
-1.43765412,
-1.0208562235,
2.0585877952
],
[
-1.0868358971,
1.431861661,
0.2254892067
],
[
1.0409996416,
0.3223159495,
0.1227361823
],
[
0.3367666428,
0.7383281814,
2.8979316618
],
[
-0.8694342715,
2.9459401286,
3.5406942147
]
] |
[
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_3203"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4953/MD_5447662986506288810594953.json
| null |
{"dipole-moment": 1.5582, "electronic-spatial-extent": 1173.792, "enthalpy": -422.53052, "heat-capacity": 32.331, "homo-energy": -0.23923, "homo-lumo-gap": 0.31488, "internal-energy-298K": -422.531464, "lumo-energy": 0.07565, "polarizability": 74.47, "zpve": 0.156631, "hash": "5447662986506288810594953152595857977207017043147090800829959203624592099865531248460103870623703151461158031396104564664534925916973591948023894862125564", "id": "MD_5447662986506288810594953"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013910011144648820170738
|
10139100111446488201707384096190666595819856349770963945014336066835370651198908705228771209664134566033495238234833033607901922970513526390076793581110708
| 2025-04-16T20:09:21
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.364402
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4861897735864169062316156
|
4861897735864169062316156414176897736710867692804710481096229848160916079526993867107892777890773083892225549340184126133635237854487178762451287354954851
|
5426839036371382351360583317804650330666015246132856294795148467182585256463171296793446530059349935301798623780261164120712156393167520459077364079445263
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3925463424,
0.0375420304,
-0.1477108333
],
[
0.1923855788,
-0.0131014617,
-0.0963178803
],
[
-0.6679936794,
-1.2765594454,
-0.0882054942
],
[
-1.9273109291,
-0.8749851696,
0.4024449518
],
[
-2.1656992274,
0.5043588429,
0.0566445116
],
[
-2.8955632955,
1.1694232998,
1.2231351267
],
[
-1.7628214388,
1.5139869057,
2.2051913896
],
[
-0.6301010885,
2.0130089524,
1.28783884
],
[
-0.7728176761,
1.1715486334,
-0.0135688613
],
[
-0.723990027,
-1.6813473502,
-1.11440184
],
[
-0.2479973823,
-2.0501263276,
0.5608433168
],
[
-2.7203597925,
0.5491975048,
-0.8900142755
],
[
-3.3872897831,
2.0836236188,
0.8687119271
],
[
-3.6630326225,
0.5126175888,
1.6401161403
],
[
-2.0528135682,
2.2525377559,
2.9567072987
],
[
-1.4523472814,
0.6069741651,
2.7343430008
],
[
-0.778739006,
3.0710126245,
1.0487046641
],
[
0.3675189811,
1.917652335,
1.724344555
],
[
-0.6202263044,
1.7877136469,
-0.903351198
]
] |
[
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_0726"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6980/MD_8404227043195969637616980.json
| null |
{"dipole-moment": 2.1099, "electronic-spatial-extent": 1052.953, "enthalpy": -422.589508, "heat-capacity": 29.233, "homo-energy": -0.2385, "homo-lumo-gap": 0.21439, "internal-energy-298K": -422.590452, "lumo-energy": -0.02411, "polarizability": 74.57, "zpve": 0.159154, "hash": "8404227043195969637616980264411954372878379577441276517911880802025878033932229180550484024177561062889061107919361705290937246568674350841493648246288831", "id": "MD_8404227043195969637616980"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014050212925035552973645
|
10140502129250355529736457160074400149947754741674427966541306234621533775913018832937793179028293284467128142170550492990545343911582369621976106056770481
| 2025-04-16T16:33:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.77797
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1010869132157405386537107
|
10108691321574053865371075520205879534283868059944896151980223495236408300207109824439707094152064087153186242723102454401854090212008524133015250602858147
|
11551857551505730207699777009184732275088247043106837837953704206556431420797125497412601183842077470635486756922951408730842345847314149101601410099327705
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2900908799,
0.2379975539,
-0.1315705053
],
[
-1.4102458545,
1.4512423632,
-0.3620712476
],
[
-2.0518484955,
2.7130922105,
-0.9384646473
],
[
-1.6503222207,
2.6930313532,
0.495322753
],
[
0.02202942,
1.2579125105,
-0.7643004844
],
[
0.7623873902,
2.2005050888,
-0.9655538893
],
[
0.5397096113,
-0.1716208883,
-0.9117951194
],
[
1.9993721877,
-0.220870802,
-1.3226066067
],
[
2.8182320009,
-0.9177798577,
-0.7826786196
],
[
-3.2971938731,
0.5525738833,
0.1563478435
],
[
-2.3886265072,
-0.3768278498,
-1.0329829524
],
[
-1.907698209,
-0.4013678812,
0.6712562536
],
[
-1.4388363191,
3.2907627069,
-1.6198579416
],
[
-3.1044685653,
2.6462503768,
-1.1904546553
],
[
-0.7688001466,
3.2575958803,
0.7748129089
],
[
-2.419452257,
2.6125613445,
1.255535017
],
[
0.4037223195,
-0.7380109019,
0.0151808096
],
[
-0.0566538229,
-0.6853796132,
-1.6806664948
],
[
2.2613895013,
0.4279773222,
-2.1821690619
]
] |
[
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_1617"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1514/MD_3645047223697649173981514.json
| null |
{"dipole-moment": 4.1546, "electronic-spatial-extent": 1453.3694, "enthalpy": -422.56188, "heat-capacity": 34.882, "homo-energy": -0.24539, "homo-lumo-gap": 0.21781999999999999, "internal-energy-298K": -422.562824, "lumo-energy": -0.02757, "polarizability": 77.26, "zpve": 0.153594, "hash": "3645047223697649173981514764917896196747676050763905834682838749901990174904211933080529939569243363746454580810120479704249526069364497252194911502672038", "id": "MD_3645047223697649173981514"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014164485575190097865671
|
10141644855751900978656712488045254148264883331204161694815154991453366092928972693279349007038656344605097967199234584073311495479202961739627871236138337
| 2025-04-16T18:14:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.702839
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1233849068356840256732016
|
12338490683568402567320164875158395619673758142957518291840799638668723350173724810783813252077258571115880252034088048725743264777414382088050491402644637
|
12353164044562471274168860371135499377394123691595293810338265394921823998794572781299176760059060664902594296731758186524739878337106055264149481195654215
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0228556899,
0.9093922705,
0.2023176665
],
[
-2.2137433109,
0.1490041539,
0.1318312871
],
[
-2.193934403,
-1.1553489977,
0.9181911431
],
[
-3.194443525,
-2.0878958941,
0.2423834743
],
[
-3.7939057966,
-1.3140118234,
-0.9305004862
],
[
-2.5346197981,
-0.4758507446,
-1.2602372886
],
[
-1.4423429494,
-1.5622402561,
-1.3803930273
],
[
-1.7073971762,
-2.2282895251,
-0.0307971201
],
[
-0.9346022553,
-3.2719128313,
0.4582681638
],
[
-0.2817881063,
0.2983155201,
0.2620712784
],
[
-3.0142064467,
0.8250684167,
0.4510786949
],
[
-1.9914052822,
-1.2076595156,
1.9797638201
],
[
-3.7306788351,
-2.834991981,
0.8131439823
],
[
-4.1038683016,
-1.9599588395,
-1.7591379758
],
[
-4.6483557143,
-0.6919507832,
-0.642993477
],
[
-2.6144819917,
0.2332877969,
-2.0828089247
],
[
-1.6111381174,
-2.2372341783,
-2.2274079117
],
[
-0.431117895,
-1.152128383,
-1.4666404347
],
[
-1.1450396654,
-4.0644477353,
-0.0478353944
]
] |
[
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_2877"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6929/MD_8177547052289365427596929.json
| null |
{"dipole-moment": 2.354, "electronic-spatial-extent": 971.6472, "enthalpy": -422.566547, "heat-capacity": 30.856, "homo-energy": -0.24428, "homo-lumo-gap": 0.31967999999999996, "internal-energy-298K": -422.567491, "lumo-energy": 0.0754, "polarizability": 72.96, "zpve": 0.159154, "hash": "8177547052289365427596929740369781978095465314064379802816782136347106728274355643210952065789326660203104555205176505522217269111236958146426079962616824", "id": "MD_8177547052289365427596929"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014453604581491971962942
|
10144536045814919719629428548845707126638588985810818461738401943856983152389007855586233806171140120562395811471325095333019893972398163364815431429283978
| 2025-04-16T16:56:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.677977
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3280960801028154211559188
|
3280960801028154211559188237661454666193296872609089300133799069850077984899685514947847078357131659694736699460151996700559190428384476809414001017005654
|
4981755418501964753376345221857728802838990967463103337811410218368084553487687079843003508824078762890446768103971758757527204289802949769620054129367987
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.9587270274,
-0.2825107405,
1.3668075792
],
[
2.0679535664,
0.1010383819,
0.2004007588
],
[
2.3753047483,
1.4525717183,
-0.1656836471
],
[
1.6374006248,
1.9202165204,
-1.2162548703
],
[
0.2043030415,
2.4292240896,
-1.0386756606
],
[
1.2358108731,
3.3763344892,
-1.5566407636
],
[
1.4319095859,
3.1186826542,
-3.058491465
],
[
1.9192386824,
1.6907917831,
-2.6759611983
],
[
2.5018318131,
0.8328112623,
-3.2771245707
],
[
2.7516977475,
-1.3110590947,
1.6767423661
],
[
4.0126940712,
-0.2105308833,
1.0848275199
],
[
2.784451116,
0.3794165415,
2.2199966121
],
[
2.238977755,
-0.556532251,
-0.6612769929
],
[
1.0046952863,
0.0296517954,
0.4743135718
],
[
-0.6082028202,
2.0924746688,
-1.6772726732
],
[
-0.0541364768,
2.538228011,
0.0100718638
],
[
1.545062035,
4.2659513374,
-1.0254577406
],
[
0.5410543154,
3.1971172569,
-3.6882533558
],
[
2.2508317379,
3.6817537394,
-3.5149714936
]
] |
[
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_5970"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3762/MD_9703073717054604197903762.json
| null |
{"dipole-moment": 2.7053, "electronic-spatial-extent": 1314.8303, "enthalpy": -422.523853, "heat-capacity": 33.181, "homo-energy": -0.23044, "homo-lumo-gap": 0.22, "internal-energy-298K": -422.524797, "lumo-energy": -0.01044, "polarizability": 77.64, "zpve": 0.155065, "hash": "9703073717054604197903762055991778014001461375532304463239803538789827421308573856806442289876888949943111715133313731506487640190383538569845407464545377", "id": "MD_9703073717054604197903762"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1051393800758607597602208
|
10513938007586075976022081173885954247475669607015907779757867418331595074839877129119046424566897528816184829341224874691269881534072287626776569953893178
| 2025-04-16T21:14:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.155164
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1142362574273233923523680
|
11423625742732339235236803043672451456079391469179331552878850769292608936854753862825779124625133016798815451474901539783210502480010850409388316861778261
|
5141868104565880924796514216290658311971307393628122455658696518909785879959903706950887086360142883549539046541911550579858523865078685719548764737713743
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3235055395,
0.4596801686,
0.0168946716
],
[
0.0961379751,
-0.207381487,
-0.2462925447
],
[
-0.9301845782,
0.6858336091,
-0.8897649083
],
[
-0.6799302505,
1.5332553909,
-2.1469801882
],
[
-2.0004783054,
2.2029829505,
-1.7172492722
],
[
-2.9578844353,
1.1540055772,
-1.9463750256
],
[
-2.4628995499,
0.2421755881,
-0.9559020666
],
[
-2.7295710985,
1.0139502143,
0.3562191672
],
[
-1.6318081065,
1.9302108093,
-0.1984460522
],
[
1.1357744659,
1.1792325568,
0.6284328739
],
[
0.3497378224,
-1.0291657234,
-0.9266406366
],
[
-0.3115229289,
-0.6654935034,
0.6698376428
],
[
0.1957117009,
2.1710356055,
-2.0027892722
],
[
-0.663378814,
1.061017804,
-3.1327474665
],
[
-2.3624102059,
3.1551949807,
-2.1006801936
],
[
-2.8000252708,
-0.7749197424,
-1.1510707575
],
[
-3.7421470312,
1.3983696064,
0.4990357477
],
[
-2.3902580087,
0.4786771566,
1.246985287
],
[
-1.10751201,
2.7026545182,
0.3631888842
]
] |
[
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_5249"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6116/MD_1323624938600432485976116.json
| null |
{"dipole-moment": 1.5778, "electronic-spatial-extent": 1025.4748, "enthalpy": -422.5092, "heat-capacity": 29.846, "homo-energy": -0.24226, "homo-lumo-gap": 0.30806, "internal-energy-298K": -422.510144, "lumo-energy": 0.0658, "polarizability": 74.2, "zpve": 0.15837, "hash": "13236249386004324859761160840571587386577710017198110586562291781280895272748812859740302386182769093237285904969815229948680867707096650467390549303727043", "id": "MD_1323624938600432485976116"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050361737938366946744776
|
10503617379383669467447765139419590730772364919660028067331861957829665025799898741282137568333494794493992297308716052742371534130549720993039583596601256
| 2025-04-17T17:56:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.22966
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1020464014119956154640028
|
10204640141199561546400287225112025544127944967048345297836302718104308274303993474014947845102519008880712538638971854026889238997670646760437615129057729
|
62081476639460288557775935386978207720994076059494004444308444371202153980881645931299988740492038085716879053152245814755091274807983025264163667094661
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1505180688,
-0.4824391861,
0.9473902502
],
[
0.9594299462,
0.1869888041,
-0.4193618891
],
[
1.6638616742,
-0.5304329553,
-1.528764767
],
[
3.0744491109,
-0.6690795259,
-1.3861413357
],
[
3.3292968082,
-1.4385633274,
-2.5536287834
],
[
2.739035612,
-0.569195415,
-3.6854395782
],
[
1.3715542062,
-0.465923292,
-3.0277316637
],
[
1.2377811455,
-1.781482067,
-2.2613986082
],
[
2.4204373384,
-2.5319186057,
-2.4707368181
],
[
0.7493218785,
-1.5008844309,
0.9461284329
],
[
2.2116845838,
-0.543098584,
1.201545169
],
[
0.6397217528,
0.0835349503,
1.7318916164
],
[
-0.1064966923,
0.2390233721,
-0.6711782384
],
[
1.318147105,
1.2233639693,
-0.3822305464
],
[
4.359679106,
-1.7809380919,
-2.590489814
],
[
3.2556536476,
0.3884279075,
-3.7770880352
],
[
2.7289215773,
-1.0924398353,
-4.6439459368
],
[
0.5290959718,
0.0677668207,
-3.4445023365
],
[
0.3405025692,
-2.3627939276,
-2.1075619677
]
] |
[
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_5241"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5790/MD_1076863893171312709225790.json
| null |
{"dipole-moment": 1.6843, "electronic-spatial-extent": 1042.926, "enthalpy": -422.54849, "heat-capacity": 29.461, "homo-energy": -0.23531, "homo-lumo-gap": 0.32843, "internal-energy-298K": -422.549435, "lumo-energy": 0.09312, "polarizability": 73.18, "zpve": 0.158505, "hash": "10768638931713127092257903385373606817669830440734297565232461243973095747191336679024812958800143550752226755981297949999671540458623452894461040854984951", "id": "MD_1076863893171312709225790"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050307044303024097001248
|
10503070443030240970012487284177269715201792449116333843091621018649991119228346688057247048075888059138797739900058001612429280419238610426037129718943144
| 2025-04-16T16:06:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.466291
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1177968441126175444583780
|
11779684411261754445837806238863217345357016729319777240611615622824535166940771794409165910041655401005783474808448433981520079809409467464314393995875698
|
8410739500189589326718610061296381411492992107501164256327134565835955313754253905261371130767726359234494601692427153687010945680228800561058349503913811
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6497085153,
1.8870277732,
-0.0810014811
],
[
-0.4590231149,
2.0418275559,
0.7856652386
],
[
-1.0011330363,
3.4293340722,
0.5857071189
],
[
-2.0881264785,
3.9617629504,
1.1367975719
],
[
-3.0554863281,
3.336886917,
2.1054839919
],
[
-3.2352065873,
1.8449484552,
2.1527300594
],
[
-2.6316499626,
0.867153252,
1.4768810061
],
[
-1.4932097295,
0.9332821377,
0.4961829507
],
[
-0.8062277597,
-0.3280904654,
0.4520606205
],
[
0.7740683099,
0.9319299483,
-0.1643358642
],
[
-0.1399275951,
1.9165167998,
1.8378776908
],
[
-0.3982131152,
4.0299587785,
-0.0895342858
],
[
-2.3140300982,
4.9985637494,
0.8967300601
],
[
-2.8135074693,
3.6878856882,
3.1235975544
],
[
-4.0504689852,
3.7684768761,
1.9201385614
],
[
-4.0293585209,
1.5415906198,
2.8339050087
],
[
-2.9833241101,
-0.150426986,
1.6400403994
],
[
-1.8587725747,
1.0729546677,
-0.5278083383
],
[
-0.6059459597,
-0.57868591,
1.3622072063
]
] |
[
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_3508"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7388/MD_1673017421885805892537388.json
| null |
{"dipole-moment": 2.5382, "electronic-spatial-extent": 1191.3992, "enthalpy": -422.554906, "heat-capacity": 32.966, "homo-energy": -0.23918, "homo-lumo-gap": 0.24577000000000002, "internal-energy-298K": -422.555851, "lumo-energy": 0.00659, "polarizability": 78.69, "zpve": 0.157703, "hash": "1673017421885805892537388428233628355420845698563566421677364475718257341156882576426797636664573581371145105520278826144107988733312259135959566849119126", "id": "MD_1673017421885805892537388"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014520837752612709504606
|
10145208377526127095046060104355534422703968295207233754431205074313718607138735374103963098165584585506877336825921951872699149404339081863156922133279967
| 2025-04-16T16:25:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.014109
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8195035946430313718565669
|
8195035946430313718565669286785472215422570856425176934614111735985388639700997196768490572618574935301479679598169230744840374843656832599521548650708431
|
2104426926963336422630799947981124445603750380645564805825298243462873981602864953352873251111479961275527815314460894639759196517546292599433744831980962
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6419961036,
0.3444949702,
0.6672307816
],
[
-0.5926821937,
0.8224031002,
1.1306895747
],
[
-1.3888012176,
-0.0954460594,
2.1490652766
],
[
-2.5222562755,
-0.2506896538,
1.0966419211
],
[
-3.7246499335,
0.7354345863,
1.0164258487
],
[
-2.9293394574,
1.5993952564,
-0.0400949577
],
[
-1.7505909364,
0.6039272548,
0.1118914981
],
[
-1.6219976681,
-0.4452724444,
-0.8562248557
],
[
-2.372079033,
-1.3474340614,
0.022328628
],
[
1.2821462899,
0.4314240866,
1.3811690708
],
[
-0.5239351118,
1.8687098874,
1.4658281711
],
[
-0.8627906308,
-1.0258864371,
2.3824714543
],
[
-1.6773086837,
0.3933197729,
3.0837145033
],
[
-4.6611369368,
0.3013503739,
0.6562213269
],
[
-3.9313748935,
1.256420186,
1.9548521847
],
[
-3.3554547874,
1.6009448226,
-1.0452382001
],
[
-2.7227068408,
2.6312060077,
0.2574176064
],
[
-3.2999925252,
-1.6911411695,
-0.4524835916
],
[
-1.7698231584,
-2.2183727194,
0.3084789787
]
] |
[
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_3950"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5564/MD_7887341099212892979485564.json
| null |
{"dipole-moment": 2.8823, "electronic-spatial-extent": 973.7953, "enthalpy": -422.466149, "heat-capacity": 31.303, "homo-energy": -0.22577, "homo-lumo-gap": 0.27657, "internal-energy-298K": -422.467093, "lumo-energy": 0.0508, "polarizability": 74.05, "zpve": 0.156549, "hash": "7887341099212892979485564975946802164891649472904209528402344499265232003590765961770741087659488389108204331397644662495327435037522672383770350464502448", "id": "MD_7887341099212892979485564"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050722577925499499659766
|
10507225779254994996597668650343420906467930962484276549282201750669408467926294593655473944173059264144634848439111881055133759798847054091875116889717980
| 2025-04-16T18:24:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.140715
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5257345336032147115120982
|
5257345336032147115120982917681937448994667637866082768733630064811219954234079440743505296409835237440632138140933484833607217988356745865440790915086248
|
4154815375155746258596999885980008168405481764988511972706318212616796737385119912492156533390190299134650914231169389812430682260886309398833378990425230
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5805383756,
0.836142774,
0.2020805813
],
[
0.5356862937,
-0.0497038973,
0.587277546
],
[
-0.3663668496,
0.5511954513,
1.6616557721
],
[
-1.4088886476,
-0.4062815539,
2.2878684619
],
[
-2.1979820953,
0.5570422198,
3.2123269837
],
[
-0.8872277064,
0.6161728427,
4.013486532
],
[
-0.5449893071,
-0.8239738873,
3.5800924507
],
[
0.8355061379,
-0.5180348718,
3.3556236825
],
[
0.3277292866,
0.8115129843,
3.019682391
],
[
2.2579459383,
0.7949311107,
0.8838097837
],
[
-0.0543071682,
-0.2332951577,
-0.3175030992
],
[
0.9339514253,
-1.01214065,
0.9292233861
],
[
-0.8378699355,
1.4588466815,
1.2706367424
],
[
-1.9039018735,
-1.1338998704,
1.646374964
],
[
-2.6045734669,
1.4685972795,
2.7660405402
],
[
-2.9771331824,
0.0511322633,
3.7901663003
],
[
-0.7847826414,
0.986706145,
5.0318330992
],
[
-0.7484976185,
-1.7490448366,
4.1169173182
],
[
1.069437905,
1.6031240829,
3.1180555939
]
] |
[
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_5574"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3140/MD_1218927969964575664763140.json
| null |
{"dipole-moment": 1.982, "electronic-spatial-extent": 1054.1147, "enthalpy": -422.508415, "heat-capacity": 29.293, "homo-energy": -0.24594, "homo-lumo-gap": 0.30861, "internal-energy-298K": -422.509359, "lumo-energy": 0.06267, "polarizability": 73.47, "zpve": 0.158972, "hash": "12189279699645756647631403105522267993368466254530907537318146925890117889493041881342048513822282306009920869779043986490757685853273242351161380778593746", "id": "MD_1218927969964575664763140"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1051534682810916355378020
|
10515346828109163553780209610078746948501081476033091360162356046153781555507925941413480108315835942418772853917415944508657961615486363739517150013740574
| 2025-04-16T16:30:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.042138
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7378703307980036384159152
|
7378703307980036384159152121329152008137535779067517027197988102715356372004307209126009704075048747612760462295975301072594059302316372924181755008298269
|
10376132462816337127042777824211866974685363405381562182193852761352997516912577063897873167512843541050494057177294527871630099048518151410682259027537762
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.5737277899,
-0.888024892,
-1.1046555279
],
[
1.4364382186,
-0.2330072537,
-0.2975851481
],
[
1.7350915975,
1.2340767774,
-0.0320270038
],
[
2.2148187187,
1.6101799588,
1.0147460214
],
[
1.3894959679,
2.2187775464,
-1.1361977878
],
[
0.0178185963,
2.964944666,
-0.9138916268
],
[
0.7716824526,
4.2766645327,
-1.2000091196
],
[
0.4136662085,
5.3788694286,
-1.4920737518
],
[
2.1329500926,
3.584907655,
-1.0989399549
],
[
2.3510233165,
-1.9421692649,
-1.2901233984
],
[
2.7147009931,
-0.4014196494,
-2.0751286657
],
[
3.5182464381,
-0.829961872,
-0.5563498619
],
[
0.4933386606,
-0.3239332147,
-0.8495653049
],
[
1.3259971032,
-0.7338426379,
0.667579827
],
[
1.4149951687,
1.74029204,
-2.1173691225
],
[
-0.8156529103,
2.7231078221,
-1.5767298539
],
[
-0.3206890133,
2.9163822403,
0.1264932263
],
[
2.8642787955,
3.8074168046,
-1.8786431519
],
[
2.5869660751,
3.7376741227,
-0.1131753747
]
] |
[
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_4681"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6348/MD_1208110904014654291266348.json
| null |
{"dipole-moment": 3.8159, "electronic-spatial-extent": 1488.8008, "enthalpy": -422.571946, "heat-capacity": 33.904, "homo-energy": -0.24672, "homo-lumo-gap": 0.22099, "internal-energy-298K": -422.57289, "lumo-energy": -0.02573, "polarizability": 77.62, "zpve": 0.154492, "hash": "12081109040146542912663488147826246182978409086488698984046619291204067377442213519100829059820651199061823026424411355124387243357516607701326302619154524", "id": "MD_1208110904014654291266348"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050599283231872782289269
|
10505992832318727822892693128096905477948178004361206379178329312724964667113706010488142412609109455270364074227579295850635114761977536050653287673556976
| 2025-04-17T17:56:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.822315
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7305423862627910539743812
|
7305423862627910539743812307298619510257145596566667514413440310027751622879892304112205068292877920576863535541093543972696315058028131761135661431288609
|
9285502918452871238707222835105648313278296442816332890087193994735969082288637324044555562662886903909635827103040574947601503599442858898519611544716222
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2405433843,
0.7783705799,
-0.0787281832
],
[
0.2576341346,
-0.0690384868,
0.4992008099
],
[
-0.9733018424,
0.6910238949,
0.9744372367
],
[
-0.7379212124,
1.5130611374,
2.2487421734
],
[
-2.0715484378,
1.6072914019,
2.9952685134
],
[
-1.1876161932,
0.3817363777,
3.14175179
],
[
-1.937047831,
-0.1591656865,
1.8497080554
],
[
-3.100981933,
0.8183712559,
2.186372771
],
[
-4.1388727254,
0.2643148871,
2.9624384997
],
[
1.5714892637,
1.3583544551,
0.6140304227
],
[
-0.025620029,
-0.7720499881,
-0.2917043076
],
[
0.6755958596,
-0.6593652295,
1.330697591
],
[
-1.4291728616,
1.2124886988,
0.1231521016
],
[
0.0432063029,
2.2390985619,
2.4458640678
],
[
-2.2584065265,
2.390610019,
3.7198106371
],
[
-0.7250675446,
-0.0827720038,
3.9999884315
],
[
-2.1584421671,
-1.1981124663,
1.6092169208
],
[
-3.5945679874,
1.3068020818,
1.3395684785
],
[
-3.7433936337,
-0.0829957703,
3.7712674602
]
] |
[
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_5454"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3804/MD_6505991226565072592773804.json
| null |
{"dipole-moment": 2.3176, "electronic-spatial-extent": 1258.055, "enthalpy": -422.495268, "heat-capacity": 31.96, "homo-energy": -0.24462, "homo-lumo-gap": 0.31071, "internal-energy-298K": -422.496213, "lumo-energy": 0.06609, "polarizability": 74.27, "zpve": 0.15716, "hash": "6505991226565072592773804747443124963033301374183455053382161977521925954709220665213107620348420140409343267451487614574972077090442058635029726545640908", "id": "MD_6505991226565072592773804"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050501783883514665293995
|
10505017838835146652939959176956349566845829090322842954622176889629459969394659370775012622329186357458380565541024200849041533651461979741177295622854723
| 2025-04-16T17:33:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.250848
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1108705821737525081209051
|
11087058217375250812090515871680375282139324309785328750279859685199897398278428838220962129135808815526068789097794002789650332206849122157015995828776710
|
6298446725454246956596656264894248806102426063634878601766436543632558482254063995202331484284307611579810989025652787017699826169891129719646681393756953
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4820444504,
0.9232966946,
-0.1594441028
],
[
0.1898681966,
0.4500458737,
0.1896567363
],
[
-0.8248272375,
1.1835751935,
-0.6799457176
],
[
-2.2612851073,
0.7308392417,
-0.4405546107
],
[
-2.9003317774,
1.2447823099,
0.8564658765
],
[
-4.3896374096,
1.4192119823,
0.5064477505
],
[
-4.5874906746,
0.9641982246,
-0.8316820554
],
[
-3.326471201,
1.6207706165,
-1.1430570473
],
[
-3.4276494244,
2.5002136973,
0.1618487192
],
[
2.1280244718,
0.4659199347,
0.3864624783
],
[
0.1037936682,
-0.6363029788,
0.0223650032
],
[
-0.0261505381,
0.6331347069,
1.2544990937
],
[
-0.7292141756,
2.2604510039,
-0.4953735543
],
[
-0.5562868321,
1.0151143349,
-1.7305048117
],
[
-2.377156801,
-0.339162246,
-0.6542076822
],
[
-2.5545212745,
1.1425742215,
1.8775435889
],
[
-5.2071696421,
1.3590389518,
1.2123721594
],
[
-3.2401175875,
1.9391327502,
-2.1805107081
],
[
-3.3712540046,
3.5564931868,
0.3823831041
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_6007"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1105/MD_4182604339949918824021105.json
| null |
{"dipole-moment": 2.0944, "electronic-spatial-extent": 1406.9645, "enthalpy": -422.473594, "heat-capacity": 31.011, "homo-energy": -0.22921, "homo-lumo-gap": 0.30569, "internal-energy-298K": -422.474538, "lumo-energy": 0.07648, "polarizability": 74.25, "zpve": 0.156746, "hash": "4182604339949918824021105300548985030425401351391039899910796150763050445746150485434887417795129338833949789941985267973263646973372295792275266788490495", "id": "MD_4182604339949918824021105"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013165630245599557379509
|
10131656302455995573795096187814903234300067615971139104387338022644603382333575748224647368713645870510355526409687227754317022811955780189926091655919980
| 2025-04-16T21:51:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.450444
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8170354494493710057904665
|
8170354494493710057904665583674466527847958301586477343418192912300008456666882365499566843529478784999403870163265070354584018469874594557687091379234774
|
4139443374315442391401630006226427279153623191592740441605724064997996357782837543676776587626006832489287003276849327356891545681712501241210952976390723
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6705776344,
-1.3135311008,
3.3258038981
],
[
-1.9348160843,
0.0593082407,
3.0327104199
],
[
-1.7149235191,
-0.8363832001,
1.9376375665
],
[
-0.4712485395,
-0.6029227069,
1.128427507
],
[
-0.1896478649,
-1.6161713713,
-0.008065312
],
[
-0.3322649813,
-0.5973743927,
-1.0207420449
],
[
-0.5853000491,
0.3973715084,
-0.0247254992
],
[
-1.5595817255,
1.507711307,
-0.2408065997
],
[
-0.0633796337,
1.7877024093,
-0.1490837356
],
[
-0.7074519099,
-1.5139340255,
3.7942231072
],
[
-2.5097457633,
-1.8758293518,
3.7326668484
],
[
-2.6129167561,
-1.0479228319,
1.3543564376
],
[
0.3756178467,
-0.4189274652,
1.7940074568
],
[
0.8128024602,
-2.0580009262,
-0.0083559517
],
[
-0.9349688749,
-2.4131004697,
-0.1232170703
],
[
-2.0195716126,
1.5739093742,
-1.2209691364
],
[
-2.1935003148,
1.8082280222,
0.5869075781
],
[
0.4541772631,
2.0345313703,
-1.0699979813
],
[
0.3184470534,
2.2822037901,
0.7384045617
]
] |
[
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_0467"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3471/MD_1340627424311864139183471.json
| null |
{"dipole-moment": 1.8006, "electronic-spatial-extent": 1213.3112, "enthalpy": -422.479936, "heat-capacity": 31.405, "homo-energy": -0.22934, "homo-lumo-gap": 0.30547, "internal-energy-298K": -422.48088, "lumo-energy": 0.07613, "polarizability": 75.66, "zpve": 0.156035, "hash": "13406274243118641391834717601475851127745382238973632094794331184916582137481661234829879420995504793112515406726621927856935186408659358367342561838618629", "id": "MD_1340627424311864139183471"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013329452512143763688728
|
10133294525121437636887284972076233289637615958202784834518172358694908160825899419481133230721541253662269122086917028822169726314673787522446938885818546
| 2025-04-16T20:04:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.590855
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8122362310530159533172052
|
812236231053015953317205205146601858102199915993524260203498518910013573256136149819757436807976296639160646603211347076888562120560783926624559474123805
|
1741023579156895274214500808006518964498769475949742436894757822265217592206475297571042853546078215084838344733678618784432590951180162021458367837984538
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3273741967,
0.541483652,
-0.0135682185
],
[
0.9414499448,
-0.7684707703,
-0.463919647
],
[
2.3931241835,
-0.6588537919,
-0.606188938
],
[
2.6126197079,
-1.6693724488,
0.3824644381
],
[
1.1012906055,
-1.8707583751,
0.617218119
],
[
1.259275507,
-3.3257066139,
0.1120296689
],
[
1.7860790624,
-3.270133601,
-1.2172615348
],
[
2.7105046616,
-3.1488688499,
-0.1315559971
],
[
3.8846545833,
-4.0702163197,
-0.0912261337
],
[
0.7498412357,
0.8697055269,
0.9414048156
],
[
0.5156992612,
1.3226023568,
-0.7565937103
],
[
-0.7569191981,
0.4328810697,
0.1026313455
],
[
0.4956316118,
-1.1189375079,
-1.3997982497
],
[
3.3319551073,
-1.3891827739,
1.1573918453
],
[
0.6279369736,
-1.7267328053,
1.5871003879
],
[
0.680614183,
-4.2038558366,
0.3779400487
],
[
4.3495810982,
-4.0660666206,
0.8999518709
],
[
3.5779765555,
-5.0920571624,
-0.3308752513
],
[
4.6418523392,
-3.760450638,
-0.8203522797
]
] |
[
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_3998"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9410/MD_1097615691966410620099410.json
| null |
{"dipole-moment": 2.6195, "electronic-spatial-extent": 1145.7473, "enthalpy": -422.487021, "heat-capacity": 31.869, "homo-energy": -0.23733, "homo-lumo-gap": 0.29893000000000003, "internal-energy-298K": -422.487965, "lumo-energy": 0.0616, "polarizability": 75.36, "zpve": 0.155474, "hash": "10976156919664106200994103490392865858730585132479269045694382796127676345611086948615567817703770596388307165413276132545618629022898030153397291013593521", "id": "MD_1097615691966410620099410"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013416475344272249467582
|
10134164753442722494675823305252766148982943679331463521206272008776800197866171882326788162232673241164362615719779758160184300500193661229962204488003394
| 2025-04-16T17:17:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.296373
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7284751033580598158926730
|
7284751033580598158926730189396374135425326258537832092169521757246166309024458411736398869860920040458719008061198924091790601230550507915370896098737139
|
12859858627140259790601220875203406512458429417956837274872954338480737763400846188475767933143864425267540404656634884544862733189605594888262764267475165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.5671138457,
-3.4599884513,
-0.330862009
],
[
1.2698698835,
-3.5820983838,
0.3965473483
],
[
1.0978999863,
-4.6551006384,
1.3399324783
],
[
0.1227078907,
-4.4816391165,
0.2986757807
],
[
-0.8648814377,
-3.3448623239,
0.7052088687
],
[
-0.4900013762,
-2.744840548,
2.0343419496
],
[
0.32080526,
-2.3918236348,
0.8081380233
],
[
0.4744627616,
-1.0032160523,
0.2710396091
],
[
1.6018429233,
-0.3283747192,
0.819951273
],
[
3.322881791,
-2.9865591142,
0.3042817952
],
[
2.9256733045,
-4.4488069251,
-0.6283071747
],
[
2.4554026941,
-2.8414255101,
-1.2266041007
],
[
-0.0830242476,
-5.3319680302,
-0.3410468539
],
[
-1.8166224991,
-3.1713853734,
0.2202228904
],
[
-1.156467216,
-1.9582508978,
2.3770267094
],
[
-0.0699959024,
-3.3710619359,
2.8107584093
],
[
0.6497815332,
-1.0177476835,
-0.8109276516
],
[
-0.4573558771,
-0.4390399954,
0.4390379566
],
[
1.518265042,
-0.3707933462,
1.7786692082
]
] |
[
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_5111"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6293/MD_6495270651721368785246293.json
| null |
{"dipole-moment": 1.4707, "electronic-spatial-extent": 1092.4101, "enthalpy": -422.474755, "heat-capacity": 33.533, "homo-energy": -0.22842, "homo-lumo-gap": 0.29067, "internal-energy-298K": -422.475699, "lumo-energy": 0.06225, "polarizability": 74.77, "zpve": 0.155126, "hash": "649527065172136878524629312453072024119021318817006990519942889461072910689731442307762146187805980516505849616588626390241232605745340463612963163478552", "id": "MD_6495270651721368785246293"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1013671432074935942078418
|
10136714320749359420784186595664543178789556908122686336341209427253580302454251571266702340432612960156983431293985803950192853060425015860697160742684320
| 2025-04-16T15:18:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.230894
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8378125720061500641678613
|
8378125720061500641678613763999152841569419496107589171028526057031479806524619622885005239004433544724686144609073490392450347248507008597848655010950246
|
9417051398951926412221311201608951175409180179496196072413342760357747234219942497209969969953183881888594282672985047718256286949827261800627258542461673
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6524615299,
1.3568332826,
0.6001328699
],
[
-1.698471234,
0.4370688841,
0.5068487481
],
[
-2.9874906492,
0.8288562473,
1.1753799377
],
[
-4.3374673877,
0.394230836,
0.6028792712
],
[
-4.9632347684,
-0.702573931,
1.4675877021
],
[
-5.0087671479,
-2.140443196,
0.9921509632
],
[
-3.9880031547,
-1.7178650759,
2.0040020991
],
[
-2.6672943655,
-1.5867774921,
1.5420811191
],
[
-2.1470393184,
-0.2989949459,
1.7379415379
],
[
0.1710931114,
0.8620377354,
0.6725038228
],
[
-1.7755274315,
-0.1117912949,
-0.4332029624
],
[
-2.9557467445,
1.7670650977,
1.7189389584
],
[
-5.0107977366,
1.2533713803,
0.5484872273
],
[
-4.2126291466,
0.0389669314,
-0.425117273
],
[
-5.7552486059,
-0.3827917196,
2.1368372323
],
[
-5.8278303776,
-2.7716926516,
1.3192214484
],
[
-4.6408028085,
-2.3498130839,
-0.0070562996
],
[
-4.06968555,
-2.0661251203,
3.0320880852
],
[
-1.5952665544,
-0.1493040636,
2.6651146023
]
] |
[
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_3287"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6023/MD_1127481110675040895006023.json
| null |
{"dipole-moment": 0.7526, "electronic-spatial-extent": 1164.9459, "enthalpy": -422.511599, "heat-capacity": 30.929, "homo-energy": -0.24425, "homo-lumo-gap": 0.32213, "internal-energy-298K": -422.512543, "lumo-energy": 0.07788, "polarizability": 74.45, "zpve": 0.157971, "hash": "11274811106750408950060230091366029916511875200723127309845670384267112220774068195807966774304085647264079851375273520932199141477345614898135370775727217", "id": "MD_1127481110675040895006023"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1014787143973658798172635
|
10147871439736587981726353246651662348257369299331907125824842150520343472708350548025471061523865144717591699033772916487498479973687173155948742616681061
| 2025-04-16T22:04:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.316465
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1110063233186443115660041
|
11100632331864431156600412514445961276960907461417040165387545038704848417970115467599127920327070103809861363855271918154503068898015780441673434144662913
|
3949760955480330248885858249305152084940281708522707100690787510142096080352994627940995998908786261233446640138338147143227228725674934939905599861112335
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6477049794,
1.4780620253,
1.0108019984
],
[
-0.4264238446,
0.4980098373,
0.6622734779
],
[
-0.435274769,
-0.8194815531,
0.8852316162
],
[
-1.7050891317,
-1.478124312,
0.4078359008
],
[
-1.8647457367,
-1.1742858805,
-1.0916583084
],
[
-1.8547548464,
0.2437540436,
-1.2752847055
],
[
-1.7086692189,
0.9331443824,
-0.0204922084
],
[
-2.8918631011,
0.5173897175,
0.8703191498
],
[
-2.8443591063,
-0.894946632,
1.0737336657
],
[
0.2725185465,
2.2637848109,
1.6790449258
],
[
1.4912659774,
0.9883872341,
1.5052114042
],
[
1.0226817812,
1.9848014233,
0.1126510491
],
[
0.3711099135,
-1.3779036931,
1.3483183025
],
[
-1.751344481,
-2.5491399078,
0.6081812627
],
[
-1.0515857735,
-1.625211086,
-1.6756795736
],
[
-2.823357001,
-1.5719512715,
-1.448459356
],
[
-1.7381449376,
1.9993506003,
-0.2535880548
],
[
-2.8556038283,
1.03311042,
1.8398578414
],
[
-3.8345367818,
0.7727496715,
0.3695524521
]
] |
[
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_2559"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1803/MD_9392907580479394552581803.json
| null |
{"dipole-moment": 1.4556, "electronic-spatial-extent": 984.3753, "enthalpy": -422.551842, "heat-capacity": 29.862, "homo-energy": -0.24108, "homo-lumo-gap": 0.24967, "internal-energy-298K": -422.552786, "lumo-energy": 0.00859, "polarizability": 75.82, "zpve": 0.158875, "hash": "9392907580479394552581803597567190410775565418646763702013519556968821836164323201408839186835379312368787141889922875823939366221977320831547354727303950", "id": "MD_9392907580479394552581803"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050124466591066724699347
|
10501244665910667246993477922046412943985465248420298442549384606085427146985661371850763999019672478089771210532046338832961313383739713981950019484003065
| 2025-04-16T21:21:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.408793
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1144637074807043353019590
|
11446370748070433530195902597679512361081330949833273929892561911474644610522720240619654439054080152525862142383617630859020285487466052582360164541043021
|
8766952199484918475465826593633190289364921357139760884228241872017595750021561007248801947668659947634028541899630294672918080175424595232373287715198174
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.589265107,
-0.885147763,
0.2771432424
],
[
0.4932427429,
0.1756760776,
-0.2875623282
],
[
0.400288446,
1.5151077529,
0.3905083783
],
[
-1.0391264408,
2.1432502726,
0.3298653989
],
[
-1.0680803629,
2.172007673,
1.8874963744
],
[
-0.9580680846,
3.4526404679,
2.4774651917
],
[
0.4153325204,
3.8335315604,
2.478641915
],
[
1.2037630508,
2.5288610111,
2.6782536297
],
[
0.3406069205,
1.5011308724,
1.9403720339
],
[
0.4334510397,
0.2242638284,
-1.400102193
],
[
1.1657665685,
2.170187137,
-0.0425543241
],
[
-1.103723222,
3.1284584973,
-0.1356764036
],
[
-1.7940683815,
1.491297088,
-0.1180792938
],
[
-1.9156165824,
1.6636959244,
2.3514355188
],
[
0.6880724135,
4.3164407086,
1.5262759358
],
[
0.5571581733,
4.565181279,
3.2781612573
],
[
2.2267546457,
2.5910190576,
2.2959766169
],
[
1.2530150635,
2.2793151277,
3.7424909166
],
[
0.3973119026,
0.494939177,
2.3542935232
]
] |
[
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_0845"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2019/MD_6413476432876189789612019.json
| null |
{"dipole-moment": 2.0444, "electronic-spatial-extent": 1178.6005, "enthalpy": -422.553142, "heat-capacity": 29.868, "homo-energy": -0.24803, "homo-lumo-gap": 0.2245, "internal-energy-298K": -422.554086, "lumo-energy": -0.02353, "polarizability": 75.35, "zpve": 0.157794, "hash": "6413476432876189789612019510522670333029624614321723995478142915875693715182614364207724526929724464410093304935435765739452434403972708266565002138513515", "id": "MD_6413476432876189789612019"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050803851997944555785923
|
10508038519979445557859236614554004313427325321806374727194070756163365740476410221389446596085927041551021817819332156600566089378799721213927850358505726
| 2025-04-16T17:28:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.453156
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6817469126028189979005602
|
6817469126028189979005602898208250828962687405044910128348800618638813040219853045909781484469620171700804422921636542031711091037930170846632468791036663
|
4013880256273840530286201539320641505104496037261346757733282281744347093909800045991890525135980551312046513825475408053075359149497365559753635851151870
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3777036503,
0.8228984885,
0.1218688209
],
[
0.3283472128,
0.0323171314,
-0.4264742477
],
[
0.0149028703,
0.3790469237,
-1.8478542428
],
[
-1.2621797017,
0.3550352454,
-2.6842885993
],
[
-0.5411400846,
-0.3402032744,
-3.8411826264
],
[
0.8075849471,
0.0251370112,
-3.1389988721
],
[
1.3643102851,
1.2338969294,
-3.6318216637
],
[
0.3893628711,
2.258752047,
-3.3843968591
],
[
-0.5644470172,
1.6667863119,
-2.352989829
],
[
2.1284049608,
0.7692614692,
-0.4785841009
],
[
0.560842215,
-1.0418489216,
-0.3398473283
],
[
-0.5468042799,
0.2211796993,
0.2051312872
],
[
-2.2755295715,
0.1626765455,
-2.3498762909
],
[
-0.7195488094,
-1.419071068,
-3.8365826387
],
[
-0.6767945736,
0.0442316349,
-4.8573208863
],
[
1.5908484708,
-0.7329401923,
-3.1127483379
],
[
0.9060021288,
3.1453329311,
-3.0001228929
],
[
-0.1141677273,
2.5346295353,
-4.3209076839
],
[
-1.0613849968,
2.3245951923,
-1.6496608683
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4985"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8668/MD_3459263087919258413728668.json
| null |
{"dipole-moment": 1.5278, "electronic-spatial-extent": 1036.6642, "enthalpy": -422.518889, "heat-capacity": 30.296, "homo-energy": -0.2396, "homo-lumo-gap": 0.30715000000000003, "internal-energy-298K": -422.519834, "lumo-energy": 0.06755, "polarizability": 73.95, "zpve": 0.158514, "hash": "3459263087919258413728668608908987362390476705418172377113469053825453614801481155442287666533678468207751415013771607996979674002238874536082073836926595", "id": "MD_3459263087919258413728668"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1051135992790261898970755
|
10511359927902618989707553208056749649774206513542685856194044834926349362828765645328323499540345121550021498886934598354543383060042573126927902047941905
| 2025-04-16T21:12:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.26703
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5507239949878210987144711
|
5507239949878210987144711694070150245130092730499919068939796509434323587938978664256834260772296998548366582590798626059523970593820222952480349218793394
|
5827175114464174002884292535044527898229520995552473821887572040812205198592161455177308853680886354925144896495670071398806368423629033276637762195432171
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2042556634,
-0.1627020889,
-0.1504620081
],
[
-0.1449599626,
0.1511034303,
0.1284640501
],
[
-0.3393122336,
0.818482302,
1.3435838225
],
[
-0.2688062388,
2.4060693389,
1.3384855099
],
[
-1.6417264824,
2.3623261263,
0.5897422366
],
[
-1.861040207,
1.1441884044,
1.5598096464
],
[
-2.8495917072,
0.1869433175,
1.4058715217
],
[
-1.7683453154,
1.8293989384,
2.9187509399
],
[
-0.7242058257,
2.6541572527,
2.7755916124
],
[
1.6466930704,
-0.7748615483,
0.6493871968
],
[
1.2196202451,
-0.7315447106,
-1.0830225154
],
[
1.8172223925,
0.7410218806,
-0.2752792467
],
[
0.1873649655,
0.3148255855,
2.166125035
],
[
0.5892118042,
2.9493311379,
0.9480294332
],
[
-2.3048364555,
3.2209353006,
0.7108295571
],
[
-1.5496119303,
2.0627651053,
-0.4566623551
],
[
-2.6441800337,
-0.301358075,
0.6000088823
],
[
-2.4014582564,
1.6180787965,
3.7681113956
],
[
-0.2586287925,
3.3128468861,
3.4947062561
]
] |
[
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_5515"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6046/MD_1113846485646728105216046.json
| null |
{"dipole-moment": 2.1452, "electronic-spatial-extent": 1093.4245, "enthalpy": -422.511379, "heat-capacity": 32.48, "homo-energy": -0.22639, "homo-lumo-gap": 0.24037, "internal-energy-298K": -422.512323, "lumo-energy": 0.01398, "polarizability": 76.3, "zpve": 0.156467, "hash": "11138464856467281052160464451535896966170794195783024568053403415653655167852772874388507520367357575118359590841017156954029889735990403056906306720899278", "id": "MD_1113846485646728105216046"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1051761895520328653634121
|
10517618955203286536341215376850281071909750796956381818749880502991817520386828741435793741325548055623608888285947748202920562446551661875824463916157924
| 2025-04-16T16:55:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.086583
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1253012731977709182728275
|
12530127319777091827282752217639094648151029338613620980016671325783994034781989655315526025201689130772761757969340827320469585935758009165740194696937345
|
6617351433533292877313826940828986551103644147797338497351372467419727165040985684110728168945049537205864282209859753943248105320183693140474974587593314
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.358119516,
0.9453429708,
-2.7507306927
],
[
-0.9452889506,
0.3476141341,
-2.5233304582
],
[
0.0112937418,
0.8147134956,
-3.6510907002
],
[
-1.0192706231,
-1.1145171592,
-2.5058853865
],
[
-1.0948914639,
-2.3142022504,
-2.5308370054
],
[
-0.408136749,
0.9208815721,
-1.192925908
],
[
-0.2873840492,
2.1189344597,
-1.0489641293
],
[
-0.0258987788,
-0.0041797144,
-0.0528376269
],
[
0.433374262,
0.7139239444,
1.0516266772
],
[
-3.0558472388,
0.612764487,
-1.9775290133
],
[
-2.298636341,
2.0355432297,
-2.7270089484
],
[
-2.7441106628,
0.6232902565,
-3.7209485601
],
[
1.0098791464,
0.3886145067,
-3.5224796779
],
[
-0.3754643481,
0.4927067068,
-4.6210183751
],
[
0.0875739636,
1.90398775,
-3.6337495093
],
[
-1.157158491,
-3.3746517964,
-2.5408625888
],
[
-0.9045797384,
-0.6210187471,
0.1967757808
],
[
0.7330418641,
-0.7112847684,
-0.4255196629
],
[
0.3845701931,
1.6466019325,
0.7878467649
]
] |
[
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_4654"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7622/MD_9089307350915555875277622.json
| null |
{"dipole-moment": 2.703, "electronic-spatial-extent": 1271.982, "enthalpy": -422.53559, "heat-capacity": 38.38, "homo-energy": -0.25961, "homo-lumo-gap": 0.22881, "internal-energy-298K": -422.536534, "lumo-energy": -0.0308, "polarizability": 77.64, "zpve": 0.152296, "hash": "9089307350915555875277622531810706573090890398778445386015037723523855971043805464758870081333035894142684034663561471622385024376622940027801358813101128", "id": "MD_9089307350915555875277622"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4485238972065137219274221
|
4485238972065137219274221040061916660093733652343014014942949922853463282555595689158826891194429720364044304385564501629133604373784097155890019290383166
| 2025-04-16T19:56:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.660444
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1665878674861716255597428
|
1665878674861716255597428139767545670294896447350589662586948624365734079470360687271767705612287338429694271244213237235550064570703430205779048956065102
|
4945630413759995330219999683739488952957403033452395122300789047926851217681978497797426772340745735603815885144933246569192198192132126624299864711840600
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1538126408,
0.0547575717,
0.2957550135
],
[
-0.7985025624,
0.7422152399,
1.06558031
],
[
-1.4606082984,
1.8717325225,
0.2473645794
],
[
-2.541343814,
2.3665704268,
1.2285581122
],
[
-1.9253648784,
3.1658755809,
2.2672079872
],
[
-1.5978949288,
1.9467609278,
2.972732609
],
[
-0.2942255427,
1.3563653947,
2.3987885353
],
[
-2.7142486195,
1.162176376,
2.2092307588
],
[
-2.0465332186,
-0.0408543445,
1.5539356453
],
[
0.5686601451,
-0.611188054,
0.8546864997
],
[
-0.7704205837,
2.6731857502,
-0.0255258234
],
[
-1.8974180659,
1.4552235281,
-0.6667065602
],
[
-3.3993152581,
2.8670938851,
0.7762335445
],
[
-1.6257591741,
2.0743041376,
4.0566326672
],
[
0.4697806081,
2.1254406119,
2.2639244791
],
[
0.1078237529,
0.5685297334,
3.0496220434
],
[
-3.6759580884,
1.0512055695,
2.7049884836
],
[
-1.7986252676,
-0.8393318579,
2.2624246546
],
[
-2.6198966066,
-0.4680610799,
0.7259519208
]
] |
[
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_2187"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9963/MD_1129078683008074655099963.json
| null |
{"dipole-moment": 2.1993, "electronic-spatial-extent": 914.2817, "enthalpy": -422.566628, "heat-capacity": 28.727, "homo-energy": -0.23842, "homo-lumo-gap": 0.31018, "internal-energy-298K": -422.567572, "lumo-energy": 0.07176, "polarizability": 72.84, "zpve": 0.159927, "hash": "11290786830080746550999636938097978757699030812577498293369398444160782291028207855163426699795037091888625469473357943639043915642462825208517394669554889", "id": "MD_1129078683008074655099963"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4489108317322438039636087
|
4489108317322438039636087701444945470513844555797871680784389192525785121205188363426128176705701013214775475292416823013223441940038852770849346623950848
| 2025-04-16T16:29:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.685378
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1162708038559320626091539
|
11627080385593206260915390204962114552472049300430431148757899743485656661787753863453675499268566746533866989419019515104426460455697348216795555146398898
|
4396240741802586002594597338946689643036747679156860415960621327056429692043018363644619292593135868529638260193098717267621785364593458836357504412866622
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.2075875332,
-2.5183731426,
-0.2193512104
],
[
-1.2541749117,
-1.0191726,
-0.1634295799
],
[
-1.4797698884,
0.0017758068,
-1.3449078479
],
[
-1.3326496114,
0.9417978772,
-0.0992828668
],
[
-1.3190647855,
2.4420681348,
-0.0001340457
],
[
-0.9219957839,
2.8616066435,
1.2965925547
],
[
-2.2373063653,
-0.0973956903,
0.6535875812
],
[
-0.1959174058,
-0.0076305408,
0.2971574403
],
[
0.9098506766,
0.0446163371,
0.7522313155
],
[
-1.027946044,
-2.9379957115,
0.7756578495
],
[
-2.1481945438,
-2.9327219909,
-0.5963621739
],
[
-0.4003039825,
-2.858789892,
-0.8757562243
],
[
-0.71081589,
0.0586608016,
-2.1188465555
],
[
-2.4856185059,
-0.0287099215,
-1.7727594267
],
[
-0.6581035374,
2.8528934762,
-0.7805512819
],
[
-2.3167607306,
2.8617459314,
-0.1678874899
],
[
-0.0417993753,
2.5009157058,
1.455383702
],
[
-2.1761812833,
-0.1259456389,
1.7428321521
],
[
-3.2716984286,
-0.1274488258,
0.3001246573
]
] |
[
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_4993"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7974/MD_6372405295087461254797974.json
| null |
{"dipole-moment": 2.9611, "electronic-spatial-extent": 1185.8845, "enthalpy": -422.524829, "heat-capacity": 33.661, "homo-energy": -0.23953, "homo-lumo-gap": 0.24823, "internal-energy-298K": -422.525774, "lumo-energy": 0.0087, "polarizability": 76.39, "zpve": 0.155871, "hash": "637240529508746125479797470025108557579950699700545951342439132193216447828006978620193614596054015511243452154084466319222134404712599341292761885641269", "id": "MD_6372405295087461254797974"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4489515465396287819604720
|
4489515465396287819604720831039251107999325314815536385430264017620760629339889497752185371052949444216076137810632905249538182965941108476366711009011646
| 2025-04-16T16:26:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.665577
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9489373583521326250877554
|
9489373583521326250877554893052887912925346697231932278298512980961160740223096881329935328400954454207303010231478711558985216295447521441117629795337236
|
1645129333187052181655800590966447742416541045805300604749032294210420835273064322226898728898438808717662427054451138980610573756033197305201980798847265
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.7151706461,
-1.3813796783,
0.4866707323
],
[
2.3991858114,
0.0782899054,
0.5475648696
],
[
3.1236615216,
0.8772746989,
1.4888143032
],
[
3.1228617491,
1.299478436,
0.12258027
],
[
1.810037557,
2.0772966134,
-0.1246082585
],
[
1.1486534482,
2.7069163412,
1.1204583753
],
[
0.4638991726,
1.4683029344,
1.4406898686
],
[
1.0238300032,
0.8051354936,
0.2894462114
],
[
0.0080063201,
0.0861053256,
-0.5578170124
],
[
2.2777235096,
-1.9059249419,
1.3436061107
],
[
2.318113579,
-1.8364731701,
-0.4257701585
],
[
3.7974918331,
-1.5349018836,
0.5121240574
],
[
4.0875340183,
1.4261806156,
-0.3572435893
],
[
1.6856901336,
2.5486201677,
-1.0982082729
],
[
1.8249803325,
3.0198670215,
1.9203664576
],
[
0.4313471379,
3.5049712461,
0.8964838817
],
[
-0.4363079111,
-0.7432524448,
0.0039957817
],
[
-0.7961127647,
0.7655316192,
-0.8535237605
],
[
0.4693684124,
-0.3238491398,
-1.4624077875
]
] |
[
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_1988"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1881/MD_5832865833736208097961881.json
| null |
{"dipole-moment": 2.8126, "electronic-spatial-extent": 998.8925, "enthalpy": -422.489889, "heat-capacity": 32.312, "homo-energy": -0.23677, "homo-lumo-gap": 0.29995, "internal-energy-298K": -422.490833, "lumo-energy": 0.06318, "polarizability": 74.6, "zpve": 0.155291, "hash": "5832865833736208097961881020712470371116102378387777919147300762047413581366760217680936418981957333711576346219463743556339974212161958989940063717266978", "id": "MD_5832865833736208097961881"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4487514064911400282741653
|
4487514064911400282741653609540813961930888571744176130011944597930599823202543715733365412474814047254476554217468882283174276924036228879109265861407449
| 2025-04-16T20:24:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.032813
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1048761822212979440593907
|
10487618222129794405939077563443879243742467867923565893352046736589150932184948925592640888541612849314845160678994154136180470345846311324321258356040227
|
13102561569069142122337808534937484086629345411385511929311266869599954369626953197674515718259622918769311871488462234235544839699674874567778209368137054
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5723435908,
0.9540166732,
-0.0453543704
],
[
0.7519599972,
-0.563912812,
-0.1535877706
],
[
1.7979108569,
-0.9479269582,
-1.1924064995
],
[
1.4429134293,
-0.4275228765,
-2.513903011
],
[
1.5051151846,
-1.5888602024,
-3.3532263977
],
[
0.7647809021,
-2.6711639411,
-2.5209612918
],
[
1.9588684941,
-2.4473146162,
-1.5267549855
],
[
2.7826938479,
-2.2959012061,
-2.8322434119
],
[
3.8285659342,
-2.6796458139,
-3.2548478444
],
[
-0.1880578163,
1.2062214868,
0.6992223363
],
[
1.5070113333,
1.442586503,
0.2509496085
],
[
0.2655521625,
1.3732139313,
-1.007025767
],
[
1.071085486,
-0.9762009724,
0.8124189981
],
[
-0.2061090269,
-1.0353566823,
-0.3979318841
],
[
2.7649231253,
-0.5137703559,
-0.9006811216
],
[
1.2902903869,
-1.3352697339,
-4.3878639609
],
[
-0.2330902141,
-2.3975016316,
-2.1774057952
],
[
0.7715457629,
-3.662036316,
-2.9788324656
],
[
2.2253351735,
-3.133359276,
-0.7266649157
]
] |
[
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_5771"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6764/MD_2683001579496976257846764.json
| null |
{"dipole-moment": 2.7498, "electronic-spatial-extent": 1207.7704, "enthalpy": -422.539481, "heat-capacity": 31.336, "homo-energy": -0.22768, "homo-lumo-gap": 0.20932, "internal-energy-298K": -422.540425, "lumo-energy": -0.01836, "polarizability": 75.79, "zpve": 0.156958, "hash": "2683001579496976257846764412309249555079287625109783865332925964153071080655912594613211062928949953053808112666108716916866296791869491705968621908007374", "id": "MD_2683001579496976257846764"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4490817695324007419475066
|
4490817695324007419475066846593749980001213389471794690646839065080803224388094135797422830507556312915053539871034713713092088981938702944796579461941392
| 2025-04-17T18:48:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.868084
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8193757541934082094869783
|
8193757541934082094869783200632713996836118602589840060355413525107233223745529208312918298875904502935076029844484793921224000259276569333833722633111072
|
11048531191500527882488242411465972403943833915420497391380343385945850517609113905262162080012727399648998675719204570185056800795369672154670345607507903
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2717795224,
1.1812300991,
0.1346632568
],
[
1.0423489684,
-0.3242882492,
0.0990804948
],
[
1.8319043649,
-1.0568207129,
-0.9845161642
],
[
2.0999166636,
-2.493728623,
-0.4575052268
],
[
2.3496232721,
-3.4844882931,
-1.3828518775
],
[
1.4448023165,
-2.6096980875,
0.9152771511
],
[
1.8996754696,
-1.1324783874,
1.1205356678
],
[
2.9814927843,
-1.3537127018,
-0.0376108486
],
[
4.3445308982,
-1.2488412188,
-0.1152210382
],
[
0.8450370362,
1.6235447909,
1.0417379947
],
[
2.3423601087,
1.4187534594,
0.119292014
],
[
0.8114401077,
1.6757495922,
-0.727574399
],
[
-0.0323504699,
-0.5436569717,
0.1413783549
],
[
1.867825631,
-0.8836705711,
-2.0533512984
],
[
3.0839401379,
-4.0186509897,
-1.0597232237
],
[
0.3702057301,
-2.814946471,
0.9782377171
],
[
1.9939301948,
-3.2997815321,
1.564084198
],
[
2.0940812003,
-0.7446600892,
2.1190655069
],
[
4.579162373,
-0.326229153,
-0.2652585797
]
] |
[
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_2820"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3014/MD_6344192288839020999143014.json
| null |
{"dipole-moment": 1.5318, "electronic-spatial-extent": 1072.1416, "enthalpy": -422.496861, "heat-capacity": 33.624, "homo-energy": -0.22552, "homo-lumo-gap": 0.28256, "internal-energy-298K": -422.497805, "lumo-energy": 0.05704, "polarizability": 75.22, "zpve": 0.155843, "hash": "6344192288839020999143014394169569550923590801715390583555254007252843299860051381903049717561641388416751353321657473081980395671811440261697615223919589", "id": "MD_6344192288839020999143014"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4490838070732831014938869
|
4490838070732831014938869628724209716727685064120444717411587875417716935889415857892524518527643498281222653683357619657305986680321804763427605338484814
| 2025-04-16T19:00:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.534945
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1340395641401383109267942
|
13403956414013831092679420595778461887399700254428696645988320950285995973109772796340468365487561085889495849186847024052420587555421761046137779456174323
|
282877528840540477177046432609115935180398381926647607567515925269319912264110985445115036388038220991771501361614168859899699959515162027748478343335756
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4352148107,
0.0133714609,
-0.1243252804
],
[
0.0424318809,
-0.0617600868,
0.0573803103
],
[
-0.408183291,
0.6843688241,
1.165324528
],
[
-1.9264524615,
0.5256582962,
1.2658114362
],
[
-2.5125910024,
1.3093365175,
2.4011297413
],
[
-3.0318796334,
0.8198908207,
3.559726305
],
[
-3.4580750635,
1.8252680021,
4.3709331211
],
[
-3.2039479103,
2.9881600249,
3.7165244996
],
[
-2.6286393852,
2.7409726625,
2.512781926
],
[
1.9841702967,
-0.3786399979,
0.7469259653
],
[
1.6854925346,
-0.5913025713,
-0.9995408973
],
[
1.7703375871,
1.0483000717,
-0.3002012323
],
[
0.0706177264,
0.3325836815,
2.0949192219
],
[
-0.1407436331,
1.7489468231,
1.0501408254
],
[
-2.3653210687,
0.8412538843,
0.312076512
],
[
-2.1568601558,
-0.538317828,
1.3819105356
],
[
-3.1709614987,
-0.1796217523,
3.9386528211
],
[
-3.4917516776,
3.8885489301,
4.233763927
],
[
-2.3271623651,
3.4766008768,
1.7826923443
]
] |
[
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_0076"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2722/MD_1458935076416258637932722.json
| null |
{"dipole-moment": 1.0879, "electronic-spatial-extent": 1761.0966, "enthalpy": -422.554802, "heat-capacity": 32.116, "homo-energy": -0.22176, "homo-lumo-gap": 0.24194000000000002, "internal-energy-298K": -422.555746, "lumo-energy": 0.02018, "polarizability": 78.45, "zpve": 0.156898, "hash": "1458935076416258637932722996762353066626455084998700257283471549020477298903314462575366020281895410917724407878101747792178764319631120650066359248296493", "id": "MD_1458935076416258637932722"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4477400257419821551392176
|
4477400257419821551392176187773698103919025288947936256214015900072854154109898681665720759777115165431796125435454334955715542087393517643909873523768857
| 2025-04-16T21:21:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.313226
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9695845052189742913730158
|
9695845052189742913730158122463848537308228143903351001677091367918797110832683946289877115037170712177907040452325840751597035875184233901999163271269108
|
10830593384665164049073522498457033982560149064280136429882121910656349079764464633733979123850972455630026856571112015951965562898362757677959634097824927
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0720251404,
-0.3324860805,
-0.4437244217
],
[
1.5105783434,
-0.1256002185,
-0.0413948882
],
[
2.5385050134,
0.1371397827,
-1.176821789
],
[
3.5660773988,
0.8834039261,
-0.5037980975
],
[
3.0852104212,
1.0005145261,
0.8383007284
],
[
1.6829166846,
1.1032252185,
0.7006360814
],
[
3.2908796102,
-0.3522997685,
1.5180768686
],
[
2.1520046338,
-0.8608534875,
2.3634341025
],
[
2.1700815882,
-1.1572124245,
0.8867227567
],
[
-0.5605744224,
-0.4499614461,
0.4402369649
],
[
-0.2931253494,
0.5192395436,
-1.0248146795
],
[
-0.0248804533,
-1.2353690796,
-1.0547631667
],
[
2.9494257401,
-0.7865946224,
-1.5991577462
],
[
2.1107448685,
0.7472215235,
-1.9814068822
],
[
3.5050148613,
1.8940866217,
1.2994382556
],
[
4.2975355991,
-0.7340824005,
1.6284154485
],
[
2.3787940037,
-1.6950249882,
3.0183691631
],
[
1.4296988866,
-0.1534380813,
2.7537825038
],
[
2.3199876616,
-2.1669107646,
0.5237016477
]
] |
[
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_2274"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2511/MD_6195807887357228250482511.json
| null |
{"dipole-moment": 1.858, "electronic-spatial-extent": 924.7798, "enthalpy": -422.552982, "heat-capacity": 29.32, "homo-energy": -0.24781, "homo-lumo-gap": 0.33211, "internal-energy-298K": -422.553926, "lumo-energy": 0.0843, "polarizability": 73.03, "zpve": 0.158991, "hash": "6195807887357228250482511521329697649564606619506983837860900033849000038604725463930864450950653187054831847286656759091585481523818990152515992240479233", "id": "MD_6195807887357228250482511"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4477023241629055669854344
|
4477023241629055669854344652926058842143898675839261053598248806443872152465346026596913595168054830489358899204131130188759532096644844518039503533108782
| 2025-04-16T18:49:39
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.417773
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5899697072310469065834081
|
5899697072310469065834081545395633942875766724376660980759162486482950480862554288220335703354946507984192426009501618816939591396347559245578067873937186
|
7168089933828614709279803010584325796624759321488579818638757495586820678250439002871575989701535723614344767316549056468555247453568136951744292064350488
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.2524832118,
-1.7109437671,
-1.9095395863
],
[
-3.297340253,
-1.0794147991,
-0.9226004903
],
[
-1.7985213377,
-1.2534839692,
-1.0832065258
],
[
-0.8722752936,
-1.2844449756,
0.1291756169
],
[
-0.0330086799,
-0.0130673628,
0.1734424997
],
[
1.1402084016,
0.0171159394,
0.4545046128
],
[
-0.7980687595,
1.2665758535,
-0.1823497328
],
[
-2.1906768948,
1.0502391463,
-0.3418005405
],
[
-2.4511575452,
0.0888646572,
-1.3268508888
],
[
-4.4390598875,
-2.7615364788,
-1.6629511781
],
[
-5.2154234292,
-1.1891272736,
-1.9158485516
],
[
-3.8507642761,
-1.67762049,
-2.9277339749
],
[
-3.6460754596,
-1.0385643941,
0.1064189716
],
[
-1.4565805406,
-1.8083797931,
-1.9513955199
],
[
-1.4541867431,
-1.3258500787,
1.0588555105
],
[
-0.2017653587,
-2.1459126644,
0.1257229712
],
[
-0.6737151839,
1.9878725055,
0.630717068
],
[
-0.3443351474,
1.7048276129,
-1.0853716464
],
[
-2.5307904601,
0.4845936517,
-2.340035675
]
] |
[
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_3310"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0667/MD_9047979772567980846250667.json
| null |
{"dipole-moment": 2.5474, "electronic-spatial-extent": 1264.7068, "enthalpy": -422.553468, "heat-capacity": 31.807, "homo-energy": -0.22749, "homo-lumo-gap": 0.21138, "internal-energy-298K": -422.554412, "lumo-energy": -0.01611, "polarizability": 75.98, "zpve": 0.156831, "hash": "9047979772567980846250667991719541187175281416168855379514066531726695233987396161398655900150625086010526655040754747457243798835309154864042390695012018", "id": "MD_9047979772567980846250667"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4478544575678281150192218
|
4478544575678281150192218880484078981187305661976927307609868864858346228708939077355204494923503210120309567381183457319120612621843587632509421309602028
| 2025-04-16T21:44:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.97215
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1811973347149569484599428
|
1811973347149569484599428462407892064459253543009109587487640391435406817888509706799984882322834439672537245955699433473465890705406777716508435013747081
|
7158182493074119514022139479955404638283844785241090657312981595360197974503667939987263982409162062024112543013349566175607914610694569102580938287558733
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9914132553,
-0.5765492743,
-0.7249679122
],
[
0.2076858725,
-0.0864593203,
0.0481970057
],
[
0.3199410651,
1.293691773,
0.6525243902
],
[
-0.9096879134,
2.1956598103,
0.2565610352
],
[
-0.1989930121,
3.3948823208,
-0.402352806
],
[
0.9633632457,
2.7343269457,
-1.1531318856
],
[
1.5283593019,
2.1136819531,
0.1431657398
],
[
1.6193931779,
3.3787324522,
1.0084266957
],
[
0.4567232253,
4.1446887344,
0.6316318037
],
[
-0.7003610168,
-0.6481944618,
0.3719534704
],
[
0.3476467773,
1.1539161535,
1.7411319498
],
[
-1.582605515,
1.6893785336,
-0.445512752
],
[
-1.4953994454,
2.5120641905,
1.1211564694
],
[
-0.8499112143,
4.0733462637,
-0.9545420999
],
[
0.6570858049,
1.9901431783,
-1.89064933
],
[
1.6327508391,
3.462592445,
-1.6169543168
],
[
2.4517015859,
1.5433206722,
0.0574430269
],
[
1.5890887812,
3.1690844756,
2.0848367682
],
[
2.5255484048,
3.9609629145,
0.7952648475
]
] |
[
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_0837"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4518/MD_1404132267474827067124518.json
| null |
{"dipole-moment": 1.1906, "electronic-spatial-extent": 1057.7937, "enthalpy": -422.575502, "heat-capacity": 28.95, "homo-energy": -0.24412, "homo-lumo-gap": 0.21993000000000001, "internal-energy-298K": -422.576446, "lumo-energy": -0.02419, "polarizability": 74.24, "zpve": 0.158976, "hash": "1404132267474827067124518180815116110488420566393723327758154656421270143245451361860249342775087164411162714821211859244759480306253915448965647779053269", "id": "MD_1404132267474827067124518"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4481769467048069698459311
|
4481769467048069698459311523480849895665492866848419400144484040351446774442384849856936211829684477721767847679305684382770125813633600905330335689772573
| 2025-04-16T15:44:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.751475
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1204670040234587506730188
|
12046700402345875067301888353887431800769138681246192547066728872146160090083945041653448470910807075747020448920476138482143308118141745141477740849061122
|
5740925011736689124890365053433121951276826989151088185951102270152278271570135650622209852264986746937700202710863619197872741172691064682522217140488889
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1867490193,
-0.0387875658,
-0.1122011204
],
[
1.3231947811,
0.062649423,
0.0260365152
],
[
1.8370859742,
-0.616807508,
1.2873425409
],
[
1.7729574509,
1.4683054011,
0.0147101689
],
[
2.6928351563,
1.1934696378,
-1.0344444344
],
[
1.9967700144,
0.7568593632,
-2.2945524491
],
[
2.1982878589,
-0.2479433504,
-1.202838371
],
[
4.0740977991,
1.6959049901,
-0.9591299197
],
[
4.9074280182,
1.5171637833,
-1.8167335836
],
[
-0.6722582354,
0.4537589311,
0.7362198019
],
[
-0.5411532463,
0.43706125,
-1.0289530871
],
[
-0.4986402503,
-1.0880623047,
-0.1222215879
],
[
1.6039863561,
-1.6869750212,
1.269612787
],
[
2.9204842466,
-0.5000715364,
1.3763674399
],
[
1.3675901701,
-0.1760724049,
2.1715990602
],
[
1.0180228324,
1.1757415911,
-2.5051419107
],
[
2.6578350223,
0.638172327,
-3.146409248
],
[
2.7995969714,
-1.1393506435,
-1.3263849943
],
[
4.2941875093,
2.2505906472,
-0.0209602078
]
] |
[
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_1529"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5703/MD_4482991676371643976515703.json
| null |
{"dipole-moment": 3.0141, "electronic-spatial-extent": 1188.8045, "enthalpy": -422.527796, "heat-capacity": 34.294, "homo-energy": -0.2444, "homo-lumo-gap": 0.21012, "internal-energy-298K": -422.528741, "lumo-energy": -0.03428, "polarizability": 77.58, "zpve": 0.153812, "hash": "4482991676371643976515703166660863878200818919137512797246321233034382618152758416022808018634835115901128875538105978111770941962952819879570797547442634", "id": "MD_4482991676371643976515703"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4480019631726345671816442
|
448001963172634567181644239873234008844019558958141476941401436261125313969791922456862530817872422117843525592691759993369649891915546065818246192835444
| 2025-04-16T20:04:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.742604
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1264243401858776647922636
|
12642434018587766479226363147869373501654260927252199186120227986085822869123580916883269733221308938046069333740770820581962305279352043386964575382334943
|
12871191005774637027689638181003747130032675825219454848857270528299598103252831782190562571292932827494172103658924528457803209741419896597605154575075018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4840387372,
-0.1142779466,
0.6365950939
],
[
-0.7426599508,
0.5552538619,
0.8354176547
],
[
-1.4398741511,
0.2528078064,
2.2079327753
],
[
-2.9838875413,
0.1574119467,
2.1904912739
],
[
-3.5270585758,
1.5965575116,
2.4230018848
],
[
-2.3134862656,
2.5197003289,
2.3782541828
],
[
-1.8417346086,
2.7603310555,
1.0205150787
],
[
-0.6136406738,
2.040225592,
1.252071225
],
[
-1.056692676,
1.6895085321,
2.6983698191
],
[
1.0279492763,
0.0038701336,
1.4233015971
],
[
-1.3397447048,
0.3805995346,
-0.0638359461
],
[
-0.9674050636,
-0.5882038157,
2.7208202813
],
[
-3.3319886416,
-0.261341143,
1.2415918193
],
[
-3.3382250941,
-0.5160301657,
2.9762132865
],
[
-4.2671908877,
1.9011916108,
1.6775090702
],
[
-4.005129118,
1.6774665821,
3.4059581547
],
[
-2.456263854,
3.4686603237,
2.9060328907
],
[
0.2779953827,
2.5942931583,
0.9447459822
],
[
-0.4879995194,
1.847950423,
3.612002166
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3292"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9005/MD_5356936705129704447539005.json
| null |
{"dipole-moment": 2.603, "electronic-spatial-extent": 1001.7709, "enthalpy": -422.53068, "heat-capacity": 29.22, "homo-energy": -0.2364, "homo-lumo-gap": 0.29459, "internal-energy-298K": -422.531624, "lumo-energy": 0.05819, "polarizability": 73.25, "zpve": 0.159037, "hash": "5356936705129704447539005778175476865103705423788508358392181222603584365566559604972244777754887941024115919316979176491582113310820286285825324363707771", "id": "MD_5356936705129704447539005"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4480631289715609968348910
|
4480631289715609968348910891658593550079696091572780435114269037264866119163381988692050037580740188515190490087425907859312769816577252221889217908449274
| 2025-04-16T20:47:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.998971
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1282298391859566297089903
|
12822983918595662970899033760211680545578051466996333184767297904695159579575061442243005604887137777105215510335003371977833412320515124468278985426557430
|
11186986752095235682355293211456127255110068173631109857013254257141112593663699775868324982991234937384525341776700616120297702784697114943098417931713584
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1322454346,
2.6711645709,
-0.3652346635
],
[
0.0244481166,
3.1310245266,
-1.1692282634
],
[
-0.5455948221,
1.8053159236,
-1.2442709928
],
[
0.5761951855,
1.2512468705,
-0.3721366548
],
[
1.3540303785,
-0.0427317279,
-0.4340759609
],
[
0.681031568,
-1.2472657179,
-1.0739320926
],
[
-0.7102761093,
-1.272003891,
-0.3997512096
],
[
-0.5875828373,
-0.5852563862,
0.8490411034
],
[
0.5110909591,
0.2846099543,
0.7717178679
],
[
2.0950467776,
2.8083094271,
-0.8766365089
],
[
1.1702160959,
3.1729833218,
0.6110979045
],
[
-1.5511587065,
1.7642344291,
-0.8070160161
],
[
-0.5839751455,
1.4332577134,
-2.2773422465
],
[
2.4378599297,
0.0021676729,
-0.4073548652
],
[
0.5961331666,
-1.1851116995,
-2.1630434506
],
[
1.2539764492,
-2.1486421208,
-0.8339734976
],
[
-1.4545905403,
-0.769357491,
-1.0321784394
],
[
-1.0748720539,
-2.2817377387,
-0.1921158788
],
[
0.9041019337,
0.5417292129,
1.7496669948
]
] |
[
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_0484"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8884/MD_6945314350323047695408884.json
| null |
{"dipole-moment": 2.2038, "electronic-spatial-extent": 1096.5372, "enthalpy": -422.502513, "heat-capacity": 29.155, "homo-energy": -0.2304, "homo-lumo-gap": 0.2969, "internal-energy-298K": -422.503457, "lumo-energy": 0.0665, "polarizability": 74.29, "zpve": 0.158464, "hash": "6945314350323047695408884431866009453408048591578309561383751103598973354628235300360796355928356750132797505031231265894003524908265259027202411406888392", "id": "MD_6945314350323047695408884"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4484000648841825133424691
|
4484000648841825133424691329670413577509017743946130909573225014707918695221863491695805452578091987115283095259688698777299094183685669282978078841820491
| 2025-04-16T16:03:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.040876
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5462703853129972225600570
|
5462703853129972225600570628013173146130615016843798882886048845636453651864316596680646346853423834173656114061632639701910687148618721775234191938784927
|
4081042208104586841627652599897233162731064191617720946610965912390584460494995458550294184621539691118679761386663409064246402154075535583048192317493111
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1521445572,
2.1904111616,
3.2235528527
],
[
1.6502199633,
1.410957377,
2.049321839
],
[
2.2233213705,
0.0714409436,
2.2666982708
],
[
2.3340440735,
0.2717785665,
0.8204872075
],
[
2.7688420722,
1.7519929959,
1.0081095335
],
[
2.1176392,
2.5571946492,
-0.1004566103
],
[
0.8326995993,
1.9077268778,
-0.2050924346
],
[
0.8991333164,
0.888023496,
0.7694712889
],
[
-0.3484499864,
0.0610143345,
0.8443273572
],
[
0.3665710052,
1.636790354,
3.7473502721
],
[
1.9617724173,
2.3938271145,
3.9313795922
],
[
0.734108412,
3.1456057819,
2.8898636667
],
[
2.7915544306,
-0.5189497759,
0.2259573694
],
[
3.7756753447,
1.984493518,
1.3503958243
],
[
1.980486669,
3.6162056444,
0.150413243
],
[
2.646362305,
2.4912818971,
-1.0590787102
],
[
-0.2229130569,
-0.709026333,
1.6091030356
],
[
-1.2108632388,
0.684007425,
1.1007423474
],
[
-0.5527790239,
-0.4190848482,
-0.1172863452
]
] |
[
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_2164"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0267/MD_1112903438524576220540267.json
| null |
{"dipole-moment": 1.1725, "electronic-spatial-extent": 956.5694, "enthalpy": -422.504175, "heat-capacity": 31.695, "homo-energy": -0.23131, "homo-lumo-gap": 0.31335999999999997, "internal-energy-298K": -422.505119, "lumo-energy": 0.08205, "polarizability": 74.72, "zpve": 0.155944, "hash": "11129034385245762205402675577641213487049968931014082536459921569367932881866199861077916637237570526477062516338199072994381749381477721592297649080255537", "id": "MD_1112903438524576220540267"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4494750812256741359901693
|
4494750812256741359901693223678926970095046642853614590769564733880399704072876758243676448166971268662401216805634583034263945573119683435596214808571226
| 2025-04-16T18:05:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.060895
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8695732673645606767199873
|
8695732673645606767199873451725446488014241606396669929978549083377907194385801504823931245923653954100763839340473750046763645064041158816176449311987153
|
1929189245797755129644774001066827238272737906649156447060642555805658565054920312280329387380518702720839708775341695237129162214689869516859799000618914
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0033669261,
-2.2384555025,
1.0176426484
],
[
-0.9041323931,
-1.0388001032,
0.0881258064
],
[
-0.0508536403,
0.1529223279,
0.5622051465
],
[
0.821626944,
0.266500418,
1.3781994838
],
[
-1.0346371518,
1.1812183393,
-0.0181235572
],
[
-1.277163322,
2.3517007484,
0.7022818215
],
[
-2.0456750136,
0.0022647814,
-0.0108407266
],
[
-3.3657267861,
-0.0679867412,
-0.7062089297
],
[
-3.3028703659,
0.0245681333,
0.804490651
],
[
-1.746262492,
-2.9581747913,
0.658865717
],
[
-0.0395497803,
-2.7516898828,
1.0809545421
],
[
-1.2837608877,
-1.9294326574,
2.0286435443
],
[
-0.5906048025,
-1.3505492094,
-0.916940247
],
[
-0.7786481479,
1.457167991,
-1.0494393526
],
[
-0.941337039,
2.2181689582,
1.5968604166
],
[
-3.6977307148,
0.8052236377,
-1.2592849103
],
[
-3.6647991894,
-1.0158117073,
-1.1433251691
],
[
-3.5696343474,
0.9698656143,
1.2658202338
],
[
-3.569045374,
-0.8556901943,
1.3802252211
]
] |
[
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_2599"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4666/MD_9737601918714775328344666.json
| null |
{"dipole-moment": 2.3358, "electronic-spatial-extent": 1132.8414, "enthalpy": -422.537991, "heat-capacity": 34.551, "homo-energy": -0.24346, "homo-lumo-gap": 0.21765, "internal-energy-298K": -422.538936, "lumo-energy": -0.02581, "polarizability": 76.12, "zpve": 0.154741, "hash": "9737601918714775328344666310209902306950663166260743018927019437032204922715477384129372047107438844209846347034179829227653267955218487557641154187694788", "id": "MD_9737601918714775328344666"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4496878197513567549212379
|
4496878197513567549212379116828081863485085157534727612329898599033296739534677514453171096813399018668315876841624145567117304165354565282014806249808780
| 2025-04-16T16:06:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.229361
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8031071616161665561883303
|
8031071616161665561883303900237977685316624930102332145990052943940312152827548704200702900487480887351273514690249330075877156565292662520003650725163659
|
5348249577738806917066656368008416187527750131756062934874754652126315425825680009830102091214279224409191275651315599571012392664898501460143579985199948
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5394706447,
-0.3734307209,
-0.259121836
],
[
0.3790118259,
-0.0923400137,
-0.1061915859
],
[
-0.4378631067,
0.7688084197,
-1.0438233021
],
[
-1.1802205992,
1.9023276918,
-0.2833743187
],
[
-2.640535477,
1.7396936362,
-0.7420576616
],
[
-2.7840817907,
0.3486869195,
-0.9950822835
],
[
-1.6022153564,
-0.0462035059,
-1.6434176914
],
[
-1.6700287187,
-0.370463499,
-3.1144657324
],
[
-1.5212892417,
-1.4727483999,
-2.0804382588
],
[
-0.201435508,
-0.4806459015,
0.7637332597
],
[
0.2264242134,
1.1481366525,
-1.8225823429
],
[
-1.1100314463,
1.7440548492,
0.7983245437
],
[
-0.7673452009,
2.8885908124,
-0.5033338542
],
[
-3.3770626759,
2.0226390736,
0.0131252096
],
[
-2.8291050954,
2.3222408936,
-1.6568029854
],
[
-2.6397905982,
-0.2642603922,
-3.5876373347
],
[
-0.8185311941,
-0.1345072791,
-3.7441730687
],
[
-2.3876284427,
-2.0925927406,
-1.8793977939
],
[
-0.5672329821,
-1.9832049254,
-2.0037518428
]
] |
[
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_0874"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5276/MD_9172197785865630931725276.json
| null |
{"dipole-moment": 2.3933, "electronic-spatial-extent": 1140.982, "enthalpy": -422.545306, "heat-capacity": 31.525, "homo-energy": -0.2392, "homo-lumo-gap": 0.21803, "internal-energy-298K": -422.54625, "lumo-energy": -0.02117, "polarizability": 76.32, "zpve": 0.156629, "hash": "9172197785865630931725276927301649809282925755798144534362974445969458931870987388002700582718974765588579770776293300119035062555714388075315517231394753", "id": "MD_9172197785865630931725276"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4502371002157233013124553
|
4502371002157233013124553213928459041586435744505731454749593533292425359007054270442246887258063059309891449012557318212190857877153459154634612683257842
| 2025-04-16T18:27:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.422625
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7825395150411869083140768
|
7825395150411869083140768216930825391963246695041405278364078248819270726716249113488078278275693319132108237758848916426901088136708649850368858852857798
|
10239790525204576142520034857837803459270464098227740340253242468968880207448588054185731626811073675283949272159636094812027468907580999541359063352221221
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8469173618,
1.3331724742,
-0.0344671255
],
[
1.4746345256,
-0.0421089319,
-0.2026721191
],
[
0.0027083111,
0.1118457909,
0.0791390717
],
[
-0.6547743832,
-0.3921841785,
1.3555306055
],
[
-1.4916095637,
-1.5629970293,
0.847410876
],
[
-0.7223288735,
-2.7620293773,
0.602033192
],
[
-0.8881402247,
-2.6426547136,
-0.8289061975
],
[
-1.6353520449,
-1.2995144735,
-0.6744800565
],
[
-0.9122966417,
-0.1249435746,
-0.9779062348
],
[
1.0587530941,
1.8981444308,
0.8671037151
],
[
0.7198439798,
1.9343534776,
-0.9277501021
],
[
1.757923364,
-0.3321325914,
-1.207983391
],
[
2.1177412344,
-0.4224279508,
0.5838723502
],
[
0.0625603664,
-0.7039956345,
2.1174651655
],
[
-1.3138608876,
0.3735697677,
1.7816640783
],
[
-2.3866278639,
-1.7691231212,
1.4420336641
],
[
0.0672647542,
-2.5885613179,
-1.3613741942
],
[
-1.4929450807,
-3.4623942667,
-1.2368802033
],
[
-2.6216874775,
-1.22358048,
-1.1330816143
]
] |
[
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_0385"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7463/MD_9401484694568679806887463.json
| null |
{"dipole-moment": 0.7492, "electronic-spatial-extent": 1022.4725, "enthalpy": -422.518901, "heat-capacity": 29.52, "homo-energy": -0.23706, "homo-lumo-gap": 0.31489, "internal-energy-298K": -422.519845, "lumo-energy": 0.07783, "polarizability": 74.34, "zpve": 0.158067, "hash": "9401484694568679806887463631408393768780297961554533484461318879203078699516942094129029367653835215795272400403282501419572291227606388422240807837429698", "id": "MD_9401484694568679806887463"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4524252339350044234502509
|
4524252339350044234502509760444862266866450333445218188545532933079752305739822866002971591835213189723493995469927382857298185579132069161883141211703122
| 2025-04-16T21:37:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.341137
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3139501454554921666248778
|
3139501454554921666248778206445692529214116508437186660664859505805829813475660895777014604462754649829286569847852838098798013609742049718831293923539326
|
1937692944754719419741479990253920015472782773340400947049281584580688062051261947481568537462599002790386373960463582112808662038221777849473237184414115
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2534589565,
0.9802866866,
-2.2286265167
],
[
1.8316888307,
-0.307156096,
-1.6236599291
],
[
0.8322968752,
-0.9645176155,
-0.6392030415
],
[
0.4614278473,
0.0681803775,
0.4544404065
],
[
-0.1088582009,
1.353448001,
-0.1625731541
],
[
1.1429970355,
1.8146495474,
-0.9362920334
],
[
2.3108287445,
1.2032551143,
-0.0558189332
],
[
2.9315479923,
0.2239390845,
-0.8666570405
],
[
1.6760506157,
0.5678383465,
1.0373952955
],
[
1.9713751109,
1.4036858042,
-2.9357931085
],
[
0.2935471104,
0.8509474658,
-2.7353522982
],
[
2.2311518309,
-1.0201508765,
-2.3474084134
],
[
-0.0640275835,
-1.3087959486,
-1.1680409653
],
[
1.3059062384,
-1.8318919205,
-0.1702517254
],
[
-0.1419958881,
-0.370108567,
1.2516398026
],
[
-0.9763281895,
1.1987892758,
-0.8094939554
],
[
-0.3831769909,
2.0486350351,
0.6350605216
],
[
1.2217940182,
2.8918797997,
-1.078899703
],
[
3.0737120865,
1.8812961857,
0.3247487714
]
] |
[
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_0192"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2697/MD_3625903718737209102702697.json
| null |
{"dipole-moment": 2.455, "electronic-spatial-extent": 832.6427, "enthalpy": -422.593221, "heat-capacity": 25.752, "homo-energy": -0.24623, "homo-lumo-gap": 0.3267, "internal-energy-298K": -422.594165, "lumo-energy": 0.08047, "polarizability": 71.63, "zpve": 0.162739, "hash": "3625903718737209102702697489039668410107867469313790255546342542107369346628887022107878116885332105456738867475122357024888819500409026639445243285478345", "id": "MD_3625903718737209102702697"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052252292278442072644388
|
10522522922784420726443888094105225804408681090245790583901192064965818746493261151780286879899217314528334978539838416798138589646044548239554398355217920
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.364647
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6352906116197284534006208
|
635290611619728453400620896722483420812690379894764727725988749802116916306853255238134913718581649786362776427770152846794801243758812174217355231556916
|
9474027680770088222456091605689984294233167842694734445793496445026276387173282152500222647570506010924548077543001529525920003409501399292704856573122556
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1098169559,
-1.0474255511,
-0.6436538894
],
[
1.1672306135,
0.2705423109,
-0.134636042
],
[
-0.1297791777,
0.6677607315,
0.602898406
],
[
-0.1085427822,
2.0783036637,
1.1044647596
],
[
-0.771418291,
3.1243366131,
0.5850401583
],
[
-0.4917731539,
4.3654281062,
1.3344482656
],
[
-0.930556619,
5.4711966419,
1.1157120969
],
[
0.4778652504,
3.9910819824,
2.4698113003
],
[
0.72682805,
2.4811733144,
2.3064634778
],
[
1.0857726362,
-1.6561532454,
0.1016309645
],
[
2.0383059438,
0.4115863404,
0.5230781309
],
[
1.3058046732,
0.9228654054,
-1.0023462847
],
[
-0.9691889021,
0.5143034105,
-0.0816992303
],
[
-0.2664747977,
-0.019680975,
1.4504784159
],
[
-1.4394950739,
3.1014315998,
-0.2672957483
],
[
1.3888009875,
4.5897169535,
2.3800807352
],
[
0.0246077862,
4.2490567294,
3.4311950262
],
[
1.785847891,
2.2454396165,
2.1459827769
],
[
0.4229128498,
1.9036068317,
3.1887246706
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5990"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6839/MD_4007276516503072722726839.json
| null |
{"dipole-moment": 4.2415, "electronic-spatial-extent": 1637.6967, "enthalpy": -422.584767, "heat-capacity": 33.12, "homo-energy": -0.23375, "homo-lumo-gap": 0.19229000000000002, "internal-energy-298K": -422.585711, "lumo-energy": -0.04146, "polarizability": 81.13, "zpve": 0.156669, "hash": "400727651650307272272683949305627523613764546310192952095739412027044829227306710139182784872235623550442983436529228638880782135377190382346362130238903", "id": "MD_4007276516503072722726839"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052378362599078712854668
|
10523783625990787128546687626044671607058741555511577699777886101883175620595009245351534967144652410406589441993095448296548040723451053650539357952953423
| 2025-04-16T17:11:15
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.182748
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2374392866893207349120997
|
2374392866893207349120997290827980739658808082720758353945012622102782207505148307429287522802019158135927720929911219196129826308899609707399632462004983
|
4196144714337207100041068324617255014388573014701150080261242734018646380592044954225546213971810281702823120345689174810024019197205733302026485937127721
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6345210105,
0.1505677109,
0.6889096336
],
[
-0.7424877818,
0.462863637,
0.824476844
],
[
-1.2097977792,
0.5521885812,
2.3096108698
],
[
-1.932454959,
-0.7809755046,
2.4804018174
],
[
-0.9609127714,
-1.8242263976,
2.1463879928
],
[
-1.3119044911,
-2.071021963,
0.7667163087
],
[
-2.8225938746,
-2.3710463757,
0.8475405777
],
[
-2.8600179239,
-0.87697813,
1.2439968478
],
[
-1.6640554726,
-0.6365274206,
0.256591285
],
[
0.7844620897,
-0.6212906447,
1.249027378
],
[
-0.8777539805,
1.411524671,
0.2984890615
],
[
-0.3598603197,
0.6757850437,
2.9854087579
],
[
-1.9013384133,
1.3881933885,
2.4685683537
],
[
-2.3704663059,
-0.987452492,
3.4585239126
],
[
-0.5749802167,
-2.7278426396,
0.3075733782
],
[
-3.2790077143,
-2.5514381583,
-0.1279670104
],
[
-3.1391588612,
-3.1231428521,
1.5740201292
],
[
-3.7663514025,
-0.2727144896,
1.2509397598
],
[
-1.9101341224,
-0.5812118044,
-0.8030207171
]
] |
[
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_4246"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9820/MD_6868072863691078923199820.json
| null |
{"dipole-moment": 2.2034, "electronic-spatial-extent": 911.4495, "enthalpy": -422.549046, "heat-capacity": 28.007, "homo-energy": -0.24376, "homo-lumo-gap": 0.32303, "internal-energy-298K": -422.54999, "lumo-energy": 0.07927, "polarizability": 72.99, "zpve": 0.160513, "hash": "6868072863691078923199820446522384596311986714345526480523061353638471663637228779715906113723195318324621247520957379924583225071098600667694680935448954", "id": "MD_6868072863691078923199820"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052143408445044706920900
|
10521434084450447069209008682448207707081651113180518847835794972517058944160660718101209786665614925321048004710829279538945400892813990963205878027065432
| 2025-04-16T19:01:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.936022
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1320768014968277561192128
|
13207680149682775611921286523849801208273325941689185136214640321193463484480122996092487172240393383678078463792871396381454054185807518008655079081824842
|
9787704087749384590900460184183909577214822650581118553100375613374121668457867460409697209527367393657549849085656776981713323572319820750307837263853859
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4457731863,
2.0327225435,
-1.4384143398
],
[
-0.0626627114,
2.5209727875,
-0.0182101782
],
[
0.7725042146,
1.3737596169,
0.5358536916
],
[
0.1700426042,
-0.0193654597,
0.4420015444
],
[
0.9911338531,
-1.1423625956,
1.0445571952
],
[
2.3250634344,
-0.981271861,
0.547439769
],
[
2.2729679652,
-0.3604673314,
-0.7317582423
],
[
1.0533616689,
0.5217003646,
-0.6671000035
],
[
0.5505224858,
1.0846458078,
-1.835146177
],
[
-1.4302838377,
1.5454056001,
-1.426138191
],
[
-0.4695702403,
2.8287816254,
-2.1865226069
],
[
0.556814338,
3.4221536345,
-0.0688910807
],
[
-0.9510652664,
2.7595870147,
0.5743664237
],
[
1.5292924363,
1.5809464157,
1.2857716991
],
[
-0.9004460966,
-0.1535639082,
0.3312371039
],
[
1.0608921458,
-1.1255769845,
2.1377278646
],
[
0.5709158494,
-2.1141154491,
0.7400241207
],
[
3.2137333249,
0.1811661004,
-0.8731107083
],
[
2.1638282679,
-1.0934663515,
-1.5476023944
]
] |
[
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_0573"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5435/MD_1128881034723332289835435.json
| null |
{"dipole-moment": 1.9795, "electronic-spatial-extent": 1044.9057, "enthalpy": -422.538741, "heat-capacity": 28.408, "homo-energy": -0.22951, "homo-lumo-gap": 0.31938, "internal-energy-298K": -422.539685, "lumo-energy": 0.08987, "polarizability": 74.28, "zpve": 0.159911, "hash": "11288810347233322898354358060285424434088893573034927346533093831772794737089343053143139326241784451392422514280446398177254050656990465410018760503304328", "id": "MD_1128881034723332289835435"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015542242038119246023603
|
10155422420381192460236033870911972430784827237485757436093741874123806810427843644645742976350740192154300862708698342603676999604680407054355150547734714
| 2025-04-16T16:23:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.315857
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1452090087105822856514652
|
1452090087105822856514652111148889277439022915693502650202481747623588564103638831710452811126401803759580478345868591393003050668812230330847687263038732
|
8074782441015152535401243047340372861169373008102157969208355825024175412532543469846823359798990981782737689058683742705579773527628986541687983422082942
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.004689141,
2.5375367338,
0.0128675488
],
[
-0.8771177673,
1.3056760015,
0.0068153996
],
[
-2.029094822,
1.1548185173,
1.0532869243
],
[
-2.7598554309,
0.3197558877,
-0.0274700262
],
[
-1.9753856699,
1.1268369091,
-1.0917082363
],
[
-2.2229614368,
-1.1019506672,
0.0045260414
],
[
-0.7827587073,
-1.1404115606,
0.0411009542
],
[
-0.0642471469,
0.0161443833,
0.0439784791
],
[
1.134268593,
-0.0362547505,
0.0746620117
],
[
0.6300485786,
2.5679261058,
0.9093600644
],
[
0.6748540434,
2.5445269545,
-0.8511435182
],
[
-0.6106509703,
3.4424534683,
-0.014796936
],
[
-1.8006738206,
0.679817784,
2.011625396
],
[
-2.5161565757,
2.1175194715,
1.2283646346
],
[
-3.8517661051,
0.3159733145,
-0.0547635815
],
[
-1.6996138318,
0.6271623035,
-2.024708265
],
[
-2.4524452556,
2.0843299595,
-1.315973863
],
[
-2.5772201373,
-1.6401114973,
0.8913701592
],
[
-2.5327377885,
-1.6632839687,
-0.884604257
]
] |
[
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_1828"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3829/MD_4962901935169520816833829.json
| null |
{"dipole-moment": 4.3202, "electronic-spatial-extent": 999.9542, "enthalpy": -422.588115, "heat-capacity": 30.603, "homo-energy": -0.258, "homo-lumo-gap": 0.27665, "internal-energy-298K": -422.589059, "lumo-energy": 0.01865, "polarizability": 74.81, "zpve": 0.15848, "hash": "496290193516952081683382963393449992449612359887919533904635997806221397437102276634232099642242040908564653004409509093629766394798689803900174857648133", "id": "MD_4962901935169520816833829"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052639117485410924811479
|
10526391174854109248114796532906021999277322789589884511313105113009162702673603727452168466845801453669834081663571362974449315089283088426200276189655645
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.390969
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1503487169889322608268888
|
1503487169889322608268888254831472958702605913401659723679810831672022087110715116706282811043157844970859045431901615841540830243393316374719880596741663
|
7813345961731281369307557677360617069226355163993027071214405127681441858212496261415512197065365257690675082006850194334232830188897628786963971429955874
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4531818259,
0.0175774788,
0.0789817893
],
[
0.2865625531,
-0.0797366497,
-0.1950335092
],
[
-0.4095466378,
0.7248216845,
-1.2745421736
],
[
-1.0583888291,
2.008894778,
-0.7001796852
],
[
-2.2516013145,
2.2288637331,
-1.6349761826
],
[
-1.9436923,
2.8064019877,
-3.0497004096
],
[
-2.2429179113,
1.4178666254,
-3.6864124453
],
[
-2.4960113879,
0.8244441892,
-2.2714987518
],
[
-1.4871690291,
-0.0475510743,
-1.781037573
],
[
-0.4051470748,
-0.7580893365,
0.3541245357
],
[
0.3206458838,
0.9730702112,
-2.0577903824
],
[
-1.4073013774,
1.8230935724,
0.32212172
],
[
-0.3546964423,
2.8440071451,
-0.6734983539
],
[
-3.0998077999,
2.6889587542,
-1.126324874
],
[
-2.617361641,
3.6069042311,
-3.3619883639
],
[
-0.9170058283,
3.1611521643,
-3.177456247
],
[
-3.1233059243,
1.3997628781,
-4.3332106476
],
[
-1.4143065612,
0.9439385372,
-4.2176015618
],
[
-3.4572379439,
0.3290938203,
-2.1192712441
]
] |
[
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_0841"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7883/MD_1248117776848811874447883.json
| null |
{"dipole-moment": 3.2974, "electronic-spatial-extent": 1231.7241, "enthalpy": -422.55224, "heat-capacity": 30.205, "homo-energy": -0.25112, "homo-lumo-gap": 0.22517, "internal-energy-298K": -422.553185, "lumo-energy": -0.02595, "polarizability": 75.48, "zpve": 0.157409, "hash": "12481177768488118744478832695481417766333900009156035344833960205287854358013004521505487446568263212657575960032663752101500772347393674277803907499387255", "id": "MD_1248117776848811874447883"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015700215049908131350856
|
10157002150499081313508561889423432351752813909263728024291851989255159959676021276423758502211590522336415718279045553805278756275368666440638189827352470
| 2025-04-16T18:26:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.133142
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9368578274237438780169987
|
9368578274237438780169987098438047210243590635776865034729871329717761062315155407498197244978758748599251597603516055022163872177289158701306965834559297
|
9593533152990174150591024485202053069770156572515244709046636463648434229827130522604924984943285366417700992858147732272608912669658547966931591660824335
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.1843078239,
1.3743307619,
-0.5453962069
],
[
2.3371070706,
1.8836676927,
0.9166334096
],
[
3.3039592996,
0.9513235062,
1.6456745435
],
[
3.1441542896,
-0.3936632054,
1.1833724862
],
[
1.7951176559,
-0.7247866426,
0.8800390242
],
[
0.9170955548,
-0.7063625369,
2.1395001291
],
[
0.6037701208,
0.6736494286,
2.3681862956
],
[
0.8703848286,
1.3774353349,
1.1689494174
],
[
1.1348975458,
0.3890845841,
0.0175212511
],
[
1.7262256399,
2.1166669099,
-1.2029504046
],
[
3.0716675358,
0.9530934835,
-1.0220302379
],
[
2.5703754004,
2.9337612718,
1.1043271374
],
[
4.3445610378,
1.2186336394,
1.4351969584
],
[
3.1405200989,
1.0110036659,
2.7306929909
],
[
1.8254560799,
-1.7043953987,
0.3975997775
],
[
-0.0075909538,
-1.2831972264,
1.9898434007
],
[
1.4472051938,
-1.1065377959,
3.0088135197
],
[
0.105538305,
2.1417060416,
1.0167218358
],
[
0.3180626726,
0.0175957955,
-0.6042178775
]
] |
[
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_0297"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4973/MD_9354514116602646518874973.json
| null |
{"dipole-moment": 1.2065, "electronic-spatial-extent": 862.3263, "enthalpy": -422.54774, "heat-capacity": 26.768, "homo-energy": -0.23745, "homo-lumo-gap": 0.31836, "internal-energy-298K": -422.548685, "lumo-energy": 0.08091, "polarizability": 72.86, "zpve": 0.161229, "hash": "9354514116602646518874973442174090144607700898120129219851464908289388354659470415314681829039965072642089230200891580574613689596182864581295511557147868", "id": "MD_9354514116602646518874973"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015921702769991769373095
|
10159217027699917693730953744641931590556403401566328922151283893410012316788689884139077672312416093252657033737088146015923844085605859896720282960014706
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.97762
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4940599938274212875730724
|
4940599938274212875730724812409653260527759005027571827092921412688154741930041095758545367758900774601917530750799641386494642175023197077578205270947734
|
9392942952170559282999918873935102223798023310940420639164567992422179053731277566943382478162099129158465250385487754038435944865948259105414553523485261
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3288009869,
2.4342789686,
-0.4323141004
],
[
-0.7945315175,
1.1059743356,
0.1092083744
],
[
-1.5698251626,
1.0346018038,
1.4285622201
],
[
-1.3241997954,
0.0721254526,
2.4105364024
],
[
-2.2470283505,
0.6138273164,
0.1752788262
],
[
-2.2812239843,
-0.8864941515,
-0.1304256292
],
[
-0.8172869696,
-1.3679043312,
-0.0975346942
],
[
0.0418838519,
-0.1050930302,
-0.1957030475
],
[
1.2058116853,
-0.0658845098,
-0.5171890449
],
[
0.7077645983,
2.6199519983,
-0.1349818779
],
[
-0.362155159,
2.4511172068,
-1.5268059657
],
[
-0.9496385494,
3.2565657486,
-0.0640623836
],
[
-1.8407248059,
2.0157901713,
1.820481201
],
[
-0.5244591869,
0.3221981724,
2.8860273673
],
[
-3.0538216981,
1.2325733021,
-0.2035371139
],
[
-2.9137541388,
-1.42582988,
0.5798021426
],
[
-2.709143803,
-1.0337815109,
-1.1267738782
],
[
-0.5738999726,
-1.866057611,
0.8454954188
],
[
-0.5595319851,
-2.0519685118,
-0.9093611874
]
] |
[
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_3306"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8340/MD_1057863021034327410808340.json
| null |
{"dipole-moment": 2.3541, "electronic-spatial-extent": 1040.8906, "enthalpy": -422.573405, "heat-capacity": 33.204, "homo-energy": -0.23492, "homo-lumo-gap": 0.22594, "internal-energy-298K": -422.57435, "lumo-energy": -0.00898, "polarizability": 75.34, "zpve": 0.156616, "hash": "10578630210343274108083400395010413185019589010113237584553563445113205632393498670764860109841336887625826356349925232038439759815840046206196159870310032", "id": "MD_1057863021034327410808340"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052771428437176990223096
|
1052771428437176990223096234342881488351273190336611724918533126276328248709030273825763526426284860258986428936573445460469553665408217749801982689467485
| 2025-04-16T15:43:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.775466
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8199494821921278152840832
|
8199494821921278152840832500624312178829336155450994566549738758976729112702140009493002218729320755485059353983302857581806332985303659198444510589750960
|
4408502903983740032949568968352541245142270104248805668478923901791082124666830841405969492020543353450880268366038251854348227180314783342919807381474628
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2907161711,
-2.1439074849,
1.2115203519
],
[
-0.8314764887,
-1.3431775953,
0.0165315894
],
[
-2.3291255871,
-1.0530163959,
0.1460034426
],
[
-2.8048415081,
0.0060872288,
-0.8671866207
],
[
-2.3490409579,
0.9686435205,
0.2486674892
],
[
-0.8577835826,
1.2757676246,
0.1504218197
],
[
-0.0637088087,
-0.0117183526,
-0.119307748
],
[
1.1064144842,
0.0131883864,
-0.4144421813
],
[
-2.5144786276,
-0.0956786844,
1.2304216145
],
[
-0.7413915306,
-3.1410740963,
1.241072767
],
[
0.7933437349,
-2.2536194001,
1.1342964815
],
[
-0.5293867556,
-1.6328945103,
2.1485798656
],
[
-0.6392000349,
-1.9066490783,
-0.9059489908
],
[
-2.9263082488,
-1.9579172405,
0.2901017946
],
[
-2.3062252623,
0.0599547252,
-1.8384786808
],
[
-3.8879025258,
0.0023404862,
-0.9953029157
],
[
-2.9606107249,
1.8441135673,
0.4797919709
],
[
-0.6230956734,
2.0034022175,
-0.6342520331
],
[
-0.502219941,
1.6974018122,
1.0981128636
]
] |
[
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_2989"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4764/MD_1169138410892018473404764.json
| null |
{"dipole-moment": 2.3615, "electronic-spatial-extent": 1019.798, "enthalpy": -422.567717, "heat-capacity": 30.565, "homo-energy": -0.24039, "homo-lumo-gap": 0.22035, "internal-energy-298K": -422.568661, "lumo-energy": -0.02004, "polarizability": 74.15, "zpve": 0.157898, "hash": "11691384108920184734047647538726812171211722007185104893339355193278197653982999172902652640505906949361014129734593468596370242025608798231135933626051019", "id": "MD_1169138410892018473404764"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052848249228574199743362
|
10528482492285741997433623747215362547543590940640374526285495044015302177784823572676475758835226196478840303386827756526963689337609716216652104157351193
| 2025-04-16T19:49:39
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.167147
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6460934394161941140988824
|
646093439416194114098882476058987818130332140706682673930895568961209638377308647191622886778663702868318221500792799189582115368602546430087995394789733
|
1066704283823389428942935902036640142226841281758728482013450441887510237623369316285503484952000809639845619325790529586338029657065460391031488594800659
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.0926651954,
0.7879424023,
4.8790024543
],
[
1.8298115722,
0.5375762244,
3.4271050229
],
[
2.7458130659,
0.4040056172,
2.4317730682
],
[
2.1396407644,
0.1783800589,
1.2366562548
],
[
0.7921752072,
0.1762280432,
1.469021087
],
[
-0.0863150756,
-0.0591188457,
0.2821833572
],
[
-1.0882995938,
-1.0456153847,
0.5110918766
],
[
0.5411714337,
0.3871408352,
2.7943365173
],
[
-0.7979593832,
0.4630255393,
3.4623169742
],
[
1.6844859533,
-0.0128509989,
5.5070621187
],
[
3.165230866,
0.8542753271,
5.0813194812
],
[
1.6312065445,
1.7230268976,
5.217537626
],
[
3.8233672958,
0.4390763913,
2.4140409351
],
[
-0.6420329601,
0.8461906737,
0.0122790364
],
[
0.5560095905,
-0.3139332214,
-0.5735329622
],
[
-0.6452071385,
-1.8252663726,
0.862887204
],
[
-0.8378544971,
-0.1808587436,
4.3487607047
],
[
-1.0233671994,
1.4816198456,
3.8017615619
],
[
-1.5888303612,
0.1447571211,
2.7801850219
]
] |
[
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_0022"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8987/MD_3195622190024390361418987.json
| null |
{"dipole-moment": 1.529, "electronic-spatial-extent": 1294.6487, "enthalpy": -422.577877, "heat-capacity": 34.694, "homo-energy": -0.21108, "homo-lumo-gap": 0.22849999999999998, "internal-energy-298K": -422.578821, "lumo-energy": 0.01742, "polarizability": 79.54, "zpve": 0.155906, "hash": "3195622190024390361418987055462644513843557785671826859018950336745389907267996523935099343826831775949734621082222720725702332845231962611210306077978583", "id": "MD_3195622190024390361418987"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1050685219333552249256973
|
10506852193335522492569732812950035805928121488427737001812825634194253615033478261713272089373984069852598545494079763063519747200544273554806823267691089
| 2025-04-16T17:19:33
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.495189
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9095481330096488377729013
|
9095481330096488377729013329000574752573750827399088699291834024423254845933750351528622425267558321040655231956356419316446684383264813825901164219877069
|
13199523877343406659309980353331689771432625720741864544096538495179286665190638188694045631637745289592246680877604676035128999502962885817611998373581700
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0939125554,
0.3492038121,
-0.4507243509
],
[
1.4134594458,
-0.1043039048,
0.1089794484
],
[
1.7570396211,
-0.0063423793,
1.5569857991
],
[
2.5735242104,
0.8168235921,
0.5511247632
],
[
3.8281426571,
0.1690954782,
-0.0047689155
],
[
3.3581692559,
-1.2494866017,
-0.3838736758
],
[
1.9532958946,
-1.1619887966,
-0.632768368
],
[
2.4418818269,
2.282639079,
0.5322949825
],
[
3.2560391998,
3.0401272329,
0.0575258966
],
[
-0.3143608403,
1.1838334078,
0.123835729
],
[
0.2028022603,
0.6583518146,
-1.4941000317
],
[
-0.6257342089,
-0.4749328697,
-0.4132379576
],
[
1.0738729631,
0.5547987619,
2.1879271302
],
[
2.2562556715,
-0.8275676427,
2.059589287
],
[
4.1572339231,
0.7409975698,
-0.8765113427
],
[
4.6561197423,
0.1452201365,
0.7093920288
],
[
3.8291677852,
-1.6407487444,
-1.2888920779
],
[
3.5524141883,
-1.9599698877,
0.4311351941
],
[
1.5049864085,
2.6694131119,
0.9969468213
]
] |
[
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_1900"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3471/MD_1100280201126473771743471.json
| null |
{"dipole-moment": 2.4223, "electronic-spatial-extent": 1095.8829, "enthalpy": -422.556259, "heat-capacity": 32.361, "homo-energy": -0.2371, "homo-lumo-gap": 0.21793, "internal-energy-298K": -422.557203, "lumo-energy": -0.01917, "polarizability": 76.92, "zpve": 0.156387, "hash": "11002802011264737717434712254335568180167710822218797324455120710496258192314277565957167322481969922124129251193031863686531377150507795609260333243953505", "id": "MD_1100280201126473771743471"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052067271031733131700418
|
10520672710317331317004187827926054432353916370980545780927175760038921867111694513173915501957835889931483989822569894400632304376176449387512474080412125
| 2025-04-16T15:45:03
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.0828
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8997175320038822598193880
|
8997175320038822598193880230975710494647412443063548050557095353715930694203437883096520579858907677271476581008894097853891044430886138721251669486606081
|
4526302604000343145571552609543997891900309795579257743310091302740224887399251301078830516429634902760452001574894232096311637665788193430887520729996261
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.654723764,
-0.0924075617,
0.7523008799
],
[
-0.683487247,
0.3802613066,
0.8757722365
],
[
-1.2066945664,
0.455586483,
2.346735902
],
[
-2.0774255345,
-0.8022730906,
2.4795202362
],
[
-1.2032291352,
-2.0592250213,
2.1819770332
],
[
-1.5212092326,
-2.1288252888,
0.6772700228
],
[
-2.9850301133,
-2.192711329,
0.713049976
],
[
-2.8774367397,
-0.8132208735,
1.1284208735
],
[
-1.6293652245,
-0.6318564629,
0.2356873268
],
[
1.2398299,
0.5647613421,
1.1418322154
],
[
-0.7773098161,
1.3576251797,
0.3816088964
],
[
-0.3829855757,
0.4897167319,
3.0671618108
],
[
-1.8065724565,
1.3634134884,
2.4854965717
],
[
-2.6746771233,
-0.856353111,
3.389694119
],
[
-0.1456953698,
-1.912944811,
2.4044889151
],
[
-1.5676548225,
-2.9600595098,
2.6796420062
],
[
-1.056537808,
-2.8968651678,
0.0608100218
],
[
-3.7993736758,
-0.2372382122,
1.04563431
],
[
-1.8240140528,
-0.5231443319,
-0.8298619534
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4245"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7600/MD_2912936874446488980857600.json
| null |
{"dipole-moment": 2.7545, "electronic-spatial-extent": 926.2907, "enthalpy": -422.544965, "heat-capacity": 28.355, "homo-energy": -0.23647, "homo-lumo-gap": 0.3039, "internal-energy-298K": -422.54591, "lumo-energy": 0.06743, "polarizability": 72.68, "zpve": 0.160344, "hash": "2912936874446488980857600590928473368535011477944550362628903170439032273772875444201506737249152617373187368215311972913456004375468798752622945471852945", "id": "MD_2912936874446488980857600"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1051284564349222154269445
|
10512845643492221542694454930943968825975826750730639880611732982856586885608616406686465417436340061561458646932140263978381226039899038263019814708758975
| 2025-04-17T17:45:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.567054
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7934089260201477803392263
|
7934089260201477803392263350246965347043899842815357463597388932477979700854319128555241004962246808683242930607477596849803762013533343520612197362103818
|
11939992868039943749675942132364413649873893544880177331946391357623173618520285840866816740026697120760515478503066940219520638960032996355674427833240366
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5611132139,
2.4411203151,
-2.6721407371
],
[
-1.3864340145,
2.6459979468,
-1.4229301427
],
[
-0.9677219196,
3.5831159213,
-0.3416444915
],
[
-0.9944628797,
2.0908464858,
-0.0295012629
],
[
-2.1268345333,
1.5629321534,
0.8377060015
],
[
0.3430218591,
1.449225987,
0.0652621797
],
[
1.3837587937,
1.9696068971,
-0.2939822263
],
[
0.5057525248,
0.0035719788,
0.5729653486
],
[
-0.3677038531,
-0.8147244764,
0.6832631704
],
[
-0.7765266984,
1.4733963695,
-3.13772944
],
[
-0.7995160324,
3.2214579073,
-3.4032540522
],
[
0.5089331029,
2.4936884242,
-2.4632244782
],
[
-2.4587970312,
2.5645273021,
-1.5859104004
],
[
0.0176460168,
4.0281694432,
-0.4256028898
],
[
-1.7151169428,
4.1923138562,
0.1549865697
],
[
-2.4021135386,
0.5409616228,
0.5753619827
],
[
-1.8570493113,
1.5737902555,
1.8994167094
],
[
-3.0059925,
2.2032216992,
0.7192008946
],
[
1.5773141513,
-0.222795979,
0.7603737746
]
] |
[
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_3649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9946/MD_1022863201221513152399946.json
| null |
{"dipole-moment": 1.7291, "electronic-spatial-extent": 1193.4563, "enthalpy": -422.555168, "heat-capacity": 35.446, "homo-energy": -0.24634, "homo-lumo-gap": 0.1572, "internal-energy-298K": -422.556113, "lumo-energy": -0.08914, "polarizability": 77.79, "zpve": 0.153737, "hash": "10228632012215131523999463615566296110614716682014159479253529633559002088821519861906340849565414101170976098894180476909958034611500232746229990582754062", "id": "MD_1022863201221513152399946"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052028224546788240669289
|
10520282245467882406692892280102459410431753146348031048768863035704685934275472554181955653709071565676332648869304321029405282541947635731246677449725086
| 2025-04-16T18:55:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.870624
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1021621258015852148427027
|
10216212580158521484270277830601844481271547306758730726788277240497781794059209735373835934184801363327523553956072926438689015645869051794867751355822222
|
170882455726066035154025775630742523623803138417465869820764586061941131827629822171181185120353156780337031907273457503304856177074804986006762064817741
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8841108211,
1.5340463111,
0.4719613466
],
[
-0.9506976119,
0.6752031987,
-0.1644994693
],
[
-1.0537922106,
0.9140049113,
-1.6727818833
],
[
-0.6146188275,
2.3460272409,
-2.0990535131
],
[
0.6782020713,
2.1930964122,
-2.9570127202
],
[
1.911450861,
2.7228639117,
-2.2416148204
],
[
2.7521450474,
3.4267981919,
-2.7354757984
],
[
0.7924308132,
0.6932036778,
-3.1442717752
],
[
-0.1282828796,
0.0185888134,
-2.4591479169
],
[
-1.7849885305,
1.438328081,
1.4235940477
],
[
0.0791469995,
0.8814224431,
0.1704216385
],
[
-1.1631618519,
-0.3827587321,
0.0587733096
],
[
-2.102372208,
0.732734895,
-1.941838991
],
[
-1.3912157314,
2.8300701231,
-2.6944158473
],
[
-0.4592810373,
2.9802231708,
-1.2210609224
],
[
0.6191703215,
2.7215434084,
-3.914217932
],
[
1.9908818855,
2.3836852847,
-1.1804758265
],
[
1.5627346357,
0.2539864845,
-3.7683316903
],
[
-0.2217196752,
-1.0626533976,
-2.4491340461
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5676"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7094/MD_1789681842609903807367094.json
| null |
{"dipole-moment": 3.223, "electronic-spatial-extent": 1378.3824, "enthalpy": -422.566808, "heat-capacity": 32.94, "homo-energy": -0.2393, "homo-lumo-gap": 0.21204, "internal-energy-298K": -422.567752, "lumo-energy": -0.02726, "polarizability": 78.29, "zpve": 0.156252, "hash": "1789681842609903807367094531631558715882960952642848472333767132188295000540645857923712433743335881405401510576790985627812502379432169673850279843060468", "id": "MD_1789681842609903807367094"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052020186326400659477710
|
10520201863264006594777103601881299819690090891427611721861972378225748371302479404316328950900656461774621922862404440151316686150857053865093634578291656
| 2025-04-16T17:14:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.385554
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4901142171923236093201736
|
4901142171923236093201736980726295697781180341392295894294269602901952258452015054348726085708098876411863542236948050290446241291467389256945108147841571
|
3153509176549842542340513221728588151488645927923671451014365127261076422211838758308761513312801458405034671166109980521594701771217875774001822122801704
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6266325669,
-3.3339843141,
-1.4852633323
],
[
-0.6192630738,
-2.681326324,
-1.3367046933
],
[
0.2467869843,
-2.2652085291,
-2.5201479015
],
[
-0.2336093015,
-0.9335332136,
-3.1792236606
],
[
0.4428130769,
0.3274548067,
-2.69040031
],
[
0.4853709814,
0.7873167448,
-1.4394677704
],
[
-0.1342199782,
0.1021231757,
-0.2476163973
],
[
0.5926179348,
-1.0834285799,
0.1058401726
],
[
-0.1715356122,
-2.2619116588,
0.0690244095
],
[
1.2935998377,
-2.1701506882,
-2.2219505876
],
[
0.1512618473,
-3.069626057,
-3.254299658
],
[
-0.0631272848,
-1.0167370945,
-4.2556079187
],
[
-1.3230283903,
-0.8584514995,
-3.0604741793
],
[
0.9531741792,
0.9068125763,
-3.4568786356
],
[
1.0243775799,
1.709890229,
-1.2416755642
],
[
-0.1286640992,
0.769342828,
0.6219793948
],
[
-1.1841044941,
-0.1509041572,
-0.4526663484
],
[
0.471597411,
-3.0617318402,
0.4595064122
],
[
-1.0637770815,
-2.2132093544,
0.7096084281
]
] |
[
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_0758"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7323/MD_9924452569601037762357323.json
| null |
{"dipole-moment": 1.9102, "electronic-spatial-extent": 1131.906, "enthalpy": -422.551056, "heat-capacity": 31.66, "homo-energy": -0.23375, "homo-lumo-gap": 0.20549, "internal-energy-298K": -422.552, "lumo-energy": -0.02826, "polarizability": 76.77, "zpve": 0.157548, "hash": "992445256960103776235732308770271592927682897051601966142393990218991883940600688628985916508781582916730839019299668680871363662131375214773529756292430", "id": "MD_9924452569601037762357323"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015025002477566741003040
|
10150250024775667410030408538490448757026564258570974468488765610094975758923316244027280924979693977849839211151020019623530014849755233344045900792264951
| 2025-04-16T20:42:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.998019
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1154548453718559629927567
|
11545484537185596299275671149093150420146611981328847269480567244404598588076191883799001892716698658326495257172726984820672200383162523145002345520814365
|
7716628275547562355087272889245557287148396947000813781392943221236231924842385674953230733061298898539997104318472368955498440597292754296049092166161755
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1998952104,
1.1528216903,
-0.7132970465
],
[
0.1911628939,
-0.2589277535,
-0.6801675634
],
[
1.1837910866,
0.0936328602,
0.3228104641
],
[
2.7026002542,
-0.0412545063,
0.3518801157
],
[
2.967920569,
1.1573641638,
1.3448057466
],
[
1.8710291933,
2.2586337455,
0.9726615104
],
[
1.2072938326,
1.5227072719,
-0.1908962087
],
[
2.2488391516,
1.4003923624,
-1.3369304896
],
[
3.1453267611,
0.3473257652,
-0.9362713717
],
[
-0.486643003,
1.473340691,
-1.7185197603
],
[
-1.0146315952,
1.3506051831,
-0.0048234997
],
[
0.7497283224,
-0.0279092807,
1.3241034728
],
[
3.1837025843,
-0.9797972962,
0.6273832644
],
[
2.8827036841,
0.8481333215,
2.3901854654
],
[
3.9849881606,
1.5187493511,
1.1816100673
],
[
1.1857580805,
2.4252871447,
1.8079979138
],
[
2.3261631247,
3.2165447293,
0.7078690525
],
[
1.7961635853,
1.1277668118,
-2.294733668
],
[
2.8079717346,
2.336059975,
-1.4651283251
]
] |
[
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_0524"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3165/MD_6402785750329027080723165.json
| null |
{"dipole-moment": 2.5917, "electronic-spatial-extent": 904.4016, "enthalpy": -422.505491, "heat-capacity": 27.607, "homo-energy": -0.23955, "homo-lumo-gap": 0.30195, "internal-energy-298K": -422.506436, "lumo-energy": 0.0624, "polarizability": 73.46, "zpve": 0.160329, "hash": "6402785750329027080723165146816969256104931058423564313819587008176020742145696491712488081600497701966405912888137654871436411510626768093054106058223549", "id": "MD_6402785750329027080723165"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1015074654797741409545037
|
10150746547977414095450371200453204379866533743633666644791536794573229877528996073798603703486958862412534156732362520295544696372650325591669039918953990
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.241443
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3738613034411099434586067
|
373861303441109943458606762971301984575908622530671577182903086900358064963827132105318930638043257717751282113859632689291947504511393190779073261179396
|
5264040462419636200937043965353291651829709129248749020260493291273790548927458374368904973401126423759897553780071789451827362018912256337956100805320845
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4425058011,
-0.6591548263,
-0.4159289269
],
[
-1.5657316633,
0.2136162904,
-0.3922740169
],
[
-1.3896186594,
1.3455191459,
0.4664403395
],
[
-0.6478426242,
0.9142477532,
1.7347660554
],
[
0.6647058613,
0.4449812161,
1.4454681259
],
[
0.8376340204,
-0.0043019625,
0.1014349393
],
[
1.3717413005,
1.1410266819,
-0.7794975951
],
[
0.5126682688,
2.3757469509,
-0.8051682227
],
[
-0.6917693379,
2.4879113643,
-0.2499545858
],
[
-0.6506965616,
-1.5453674667,
0.2028585043
],
[
-0.3023730309,
-0.9994801254,
-1.4490152724
],
[
-2.4015348803,
1.655519646,
0.7462395454
],
[
-0.5493817829,
1.755913861,
2.4289143315
],
[
-1.2321491088,
0.1249067246,
2.2323895763
],
[
1.6080131397,
-0.7840131791,
0.1434110646
],
[
2.3674310317,
1.4157255338,
-0.4060448973
],
[
1.5331914335,
0.7673350547,
-1.8019869856
],
[
0.9400302927,
3.2339498377,
-1.319976739
],
[
-1.2285989279,
3.4305580594,
-0.3096269006
]
] |
[
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_0601"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2138/MD_6088637411103724209242138.json
| null |
{"dipole-moment": 0.6276, "electronic-spatial-extent": 913.8828, "enthalpy": -422.549921, "heat-capacity": 28.626, "homo-energy": -0.23822, "homo-lumo-gap": 0.25265, "internal-energy-298K": -422.550865, "lumo-energy": 0.01443, "polarizability": 75.09, "zpve": 0.160196, "hash": "6088637411103724209242138631475086045203133205366883180439521526798209001096961819970657958270418969612746687790639909199584936040294312262050317114745298", "id": "MD_6088637411103724209242138"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1052912978144239748688964
|
10529129781442397486889641636145752685316909255981814805589455202931053303342667379057211760337906989128891660828772031124157666998280388509677743728857476
| 2025-04-16T17:12:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.913727
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1324349660931636011676661
|
13243496609316360116766618636224953433456849426424652316055759265113238782542952078468576847486205213487437932452491870462198901644541377431643684174923466
|
4485427169781963071970752440274681547084089438727827556952506516558231976178430526443675827888471097146852655209697996479838671476180530649752719608986472
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4894958479,
-1.9434268604,
1.3872378928
],
[
-0.7547869433,
-1.2520005398,
0.0387231354
],
[
0.1293012817,
0.0043913493,
-0.0834071177
],
[
1.3215183089,
-0.0083898921,
-0.2458309678
],
[
-0.733227801,
1.2692981479,
0.0666186291
],
[
-2.1629191374,
0.7926286944,
-0.0687357417
],
[
-2.5104118876,
0.0379736409,
-1.340393976
],
[
-2.1813182982,
-0.7313673737,
-0.1010906608
],
[
-3.2311163286,
-1.4697827675,
0.4450537971
],
[
-1.1030774053,
-2.8433926957,
1.4829787718
],
[
0.56262357,
-2.2288879983,
1.4589349831
],
[
-0.714105103,
-1.281619263,
2.2327684373
],
[
-0.4846185363,
-1.9447767853,
-0.7661338214
],
[
-0.5369657096,
1.6972864484,
1.0583650869
],
[
-0.4224336415,
2.0194948246,
-0.6680870716
],
[
-2.9613614844,
1.3314373733,
0.4277464169
],
[
-3.5547366688,
0.033887296,
-1.6298703802
],
[
-1.8080768649,
0.0447189323,
-2.1699707699
],
[
-3.1395375228,
-1.4635444113,
1.4040830064
]
] |
[
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_2620"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1296/MD_9282335782357646377211296.json
| null |
{"dipole-moment": 2.271, "electronic-spatial-extent": 1083.0127, "enthalpy": -422.571332, "heat-capacity": 33.421, "homo-energy": -0.23904, "homo-lumo-gap": 0.21819, "internal-energy-298K": -422.572276, "lumo-energy": -0.02085, "polarizability": 74.46, "zpve": 0.156087, "hash": "9282335782357646377211296416045053987519345799007277797755150772137022773882393254085602976006303267249993762722876387148518634872216106244682130679839585", "id": "MD_9282335782357646377211296"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1053051487718406007332459
|
10530514877184060073324590944429301656062696300556320156224244200249692063461999235510660104328354761581928997056196569610429042460913345153751464626693676
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.445038
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9361274025036690308446124
|
9361274025036690308446124138121166859140094980206242530597831373888171143294609791192521902287294778322043387569873249472636528752040102944948377758244740
|
7134237516964445193644037650464206974838513236738764880930596989215741364062259060273733840251676962151396001099655479679823718241046453889161205137608544
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2234253563,
0.775210083,
0.0896587535
],
[
-0.1173526441,
0.1376623291,
-0.0569422247
],
[
-1.3339671198,
0.7011497512,
-0.1524587636
],
[
-2.3713909309,
-0.4093277957,
-0.1067338034
],
[
-2.2714893054,
-1.0274835196,
1.3135208838
],
[
-0.9612631946,
-1.6214530631,
1.3399990217
],
[
-0.3771072101,
-1.3640090383,
0.0371819736
],
[
-1.6058274313,
-1.5230598287,
-0.8873342297
],
[
-1.4155944418,
-1.310318812,
-2.2584999032
],
[
1.6671718636,
0.5201646809,
1.0601931085
],
[
1.9239956526,
0.4207860694,
-0.6765058429
],
[
1.1629446387,
1.8651295923,
0.0207666863
],
[
-1.5601338801,
1.7610705244,
-0.1343630431
],
[
-3.3808751984,
-0.1705965977,
-0.4390894056
],
[
-2.3604908832,
-0.2803320195,
2.1105295194
],
[
-3.0269611014,
-1.8073750142,
1.4720473986
],
[
0.4679771064,
-2.0378974641,
-0.0984158717
],
[
-2.0605517179,
-2.5115761099,
-0.7848925276
],
[
-1.0519715487,
-0.4204630177,
-2.3537326498
]
] |
[
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_3353"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6367/MD_1122414926405366510356367.json
| null |
{"dipole-moment": 1.869, "electronic-spatial-extent": 1014.1933, "enthalpy": -422.556198, "heat-capacity": 31.097, "homo-energy": -0.23155, "homo-lumo-gap": 0.23555, "internal-energy-298K": -422.557143, "lumo-energy": 0.004, "polarizability": 75.84, "zpve": 0.158354, "hash": "11224149264053665103563678266142437648309887765214030245180449813930309766258385025273263058199090054814610122196561645673404891644980168522434174167281434", "id": "MD_1122414926405366510356367"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4539553567444224987151758
|
4539553567444224987151758308450303128374805208572809259494872942351416035444007266785344108238659858880335207237947554386192331640705344566222609538306466
| 2025-04-16T20:08:38
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.993964
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6682136274316882667510814
|
668213627431688266751081479171610518966295122520974125063634362022890171259738834159922952500270188567292943775633575725612862375870024546898793465983559
|
6279441859981009515695936387834857886589733625867638434697490183273744445970074537319557060166556595399373602070647884549445272779282691697402071465961527
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.385314214,
2.5276261653,
0.9266153082
],
[
1.6953115858,
1.0972717217,
1.2418680429
],
[
0.7772578265,
0.3559480778,
2.0590108596
],
[
1.066774687,
-0.1310880431,
0.7402562102
],
[
-0.0620818974,
-0.3010175547,
-0.2283563991
],
[
2.3292963639,
-1.0546658387,
0.7227146319
],
[
3.3633918221,
-0.132344374,
0.0145035826
],
[
3.1617869342,
0.5723301307,
1.3872202295
],
[
2.9778334252,
-0.7379186966,
1.9801957488
],
[
1.5595999286,
3.1629260249,
1.802220897
],
[
2.0242100721,
2.8950703279,
0.1159105435
],
[
0.3407773825,
2.6478370935,
0.6276325873
],
[
-0.6634694756,
-1.1799787259,
0.0293778535
],
[
-0.7218818681,
0.5704878313,
-0.2215398652
],
[
0.3165489353,
-0.4433100208,
-1.246604754
],
[
2.2163777934,
-2.120390074,
0.5240587961
],
[
4.3465009596,
-0.5954678579,
-0.0831493984
],
[
3.0699891333,
0.3915086244,
-0.9005325736
],
[
3.9117655177,
1.1930502884,
1.8773459792
]
] |
[
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_1878"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8340/MD_6507238800354930890808340.json
| null |
{"dipole-moment": 3.2134, "electronic-spatial-extent": 970.4054, "enthalpy": -422.502573, "heat-capacity": 31.584, "homo-energy": -0.23545, "homo-lumo-gap": 0.31076, "internal-energy-298K": -422.503517, "lumo-energy": 0.07531, "polarizability": 74.0, "zpve": 0.156102, "hash": "6507238800354930890808340303121898021758059349122912344764063992875345923762449729097666414202892830084689125413182159004984077148973640308668594921160139", "id": "MD_6507238800354930890808340"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4533125639759296363964064
|
4533125639759296363964064251604331891668931543200494345101856470715949829716195988361367303473555365293141414861884129293651221088292056705238505029686184
| 2025-04-16T20:24:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.464449
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6804877246843466076930751
|
6804877246843466076930751911306639600412273191169203427108977672529219751094716628353732395593468525689829834932820427705570237053202659535336147182936561
|
4449380862455071164213151198574472608006461608205766638199073909069335279281733487774465493921784558986825890747229859334844667249409724369323356034361972
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6081814041,
1.3538421502,
-0.318475401
],
[
1.4205710134,
0.0984348244,
-0.0255434153
],
[
-0.0703618393,
0.0725113299,
0.0229389374
],
[
-0.7982253702,
-0.1231407154,
1.2403868329
],
[
-1.7657981138,
-0.9692705511,
0.5665396192
],
[
-3.130488069,
-0.31260144,
0.3905696674
],
[
-2.8866459604,
0.6416655686,
-0.7911937495
],
[
-1.9457002121,
-0.0318850927,
-1.6324594379
],
[
-1.0625539041,
-0.748583886,
-0.7990592799
],
[
0.605718052,
2.1300204353,
0.4394511535
],
[
0.538293467,
1.7094620615,
-1.3411613802
],
[
1.9230179412,
-0.4044151532,
-0.8460505814
],
[
1.9435818291,
0.0574630612,
0.9238985624
],
[
-1.7915432381,
-1.9718877476,
1.0003238744
],
[
-3.8699968058,
-1.075421107,
0.1246807174
],
[
-3.4613433014,
0.1982281601,
1.297604141
],
[
-3.776933141,
0.8467296099,
-1.3898248926
],
[
-2.4725537165,
1.5952508872,
-0.4370981709
],
[
-0.6620715349,
-1.5931378353,
-1.3612844768
]
] |
[
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_0388"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7577/MD_3354691594730025626337577.json
| null |
{"dipole-moment": 0.6568, "electronic-spatial-extent": 1034.8334, "enthalpy": -422.520334, "heat-capacity": 29.588, "homo-energy": -0.23273, "homo-lumo-gap": 0.31218, "internal-energy-298K": -422.521278, "lumo-energy": 0.07945, "polarizability": 74.78, "zpve": 0.158198, "hash": "3354691594730025626337577184638228061632745221154664650316860869279220673818860281114350513571900184474795894704943726730791995715893326432376688481274435", "id": "MD_3354691594730025626337577"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4532765674109526714590973
|
4532765674109526714590973387612308358828192026217685007490661392284293175064433829814152934356197574672851536855231197470185738685823273234466618306558014
| 2025-04-16T17:15:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.22624
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9156812168058376873438220
|
9156812168058376873438220913316795523554252972495155299323319182547936645401837633903173151815961949313516122195247232024280583543926239489249050815145038
|
7907920776205919072941983227988453854807651175940238021200672376738367124178279689915804400154598838735347082112120345143471586887790633248816203308643990
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.4206308537,
0.0113441789,
1.4643535312
],
[
1.5256481272,
0.2993796593,
0.7154980947
],
[
0.0577327034,
0.0885311246,
1.039506194
],
[
-0.7045785562,
0.6380203753,
-0.0154538953
],
[
-2.064722382,
0.4219083237,
0.1000084393
],
[
-2.6893209841,
-0.9059335827,
-0.2291210507
],
[
-3.0784066367,
0.3257700281,
-1.0232533645
],
[
-4.0727574629,
1.1643104413,
-0.2090349677
],
[
-3.0110051825,
1.2924307147,
0.9371984671
],
[
1.7009858758,
0.7421606696,
-0.2897948369
],
[
-0.1297413687,
-0.9911669238,
1.1530225054
],
[
-0.1670940304,
0.5627165633,
2.0069141517
],
[
-2.0291746718,
-1.5869732296,
-0.7570367724
],
[
-3.4030273106,
-1.3854252694,
0.4380072232
],
[
-2.9251771298,
0.3770120211,
-2.0938072521
],
[
-4.3089774782,
2.1270105819,
-0.6662651541
],
[
-5.007903862,
0.6601136825,
0.0536608869
],
[
-2.6412646177,
2.3157332795,
1.0347036449
],
[
-3.2879227463,
0.9153257616,
1.9267809752
]
] |
[
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_0962"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3008/MD_1518378830451799856433008.json
| null |
{"dipole-moment": 2.6848, "electronic-spatial-extent": 1563.1397, "enthalpy": -422.506634, "heat-capacity": 32.448, "homo-energy": -0.25228, "homo-lumo-gap": 0.22379, "internal-energy-298K": -422.507578, "lumo-energy": -0.02849, "polarizability": 76.99, "zpve": 0.154669, "hash": "1518378830451799856433008976701812918956765121169981762881492123614993469323082021690471640891906505543215237273864929324200834106205557877008443297550757", "id": "MD_1518378830451799856433008"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4538879295189053668340237
|
4538879295189053668340237714271759652305629556044184376609168154986656278804368634345603691701529538297019855675064448831724024700449456289423239688314081
| 2025-04-16T20:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.000758
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1182615242966995912877368
|
11826152429669959128773681337702510179940201050114953941292220909958356880435593420268225736549186863592089539435458533366816502052799840584791531858977053
|
1695216943117289180676305706565445306112811783096946653820082881365436785123153777935156383605003659184934875714724667921314786895218285067491406319876461
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6338636687,
-1.6352752034,
-3.2179805181
],
[
0.448043903,
-1.1938331498,
-2.6284320031
],
[
-0.8507808813,
-1.8950226472,
-3.0943258442
],
[
-1.3532684876,
-1.8892813625,
-1.6167179131
],
[
0.1035315025,
-1.6648312739,
-1.2032433565
],
[
0.9538554493,
-2.582337058,
-0.4258127707
],
[
0.7111598396,
-1.1606980095,
0.1047419901
],
[
1.8207145202,
-0.196184981,
0.0122105107
],
[
2.6272143624,
-0.1480736268,
-0.8971763526
],
[
2.3432171403,
-1.1823095583,
-2.7389185158
],
[
0.3420988899,
-0.1007060796,
-2.6995966582
],
[
-1.4591285412,
-1.3847608051,
-3.8427603766
],
[
-0.6219681694,
-2.9075568421,
-3.4345662085
],
[
-1.9938145379,
-1.0298852871,
-1.3983552764
],
[
-1.8384361982,
-2.7953326273,
-1.2473607695
],
[
0.493050593,
-3.3869172495,
0.1378290678
],
[
1.9503720379,
-2.7828725124,
-0.8061334718
],
[
0.0589205411,
-1.0523319386,
0.9652447961
],
[
1.8928832176,
0.5288955321,
0.8505937904
]
] |
[
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_4424"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0065/MD_5751792695308665871060065.json
| null |
{"dipole-moment": 3.2256, "electronic-spatial-extent": 1105.2129, "enthalpy": -422.538075, "heat-capacity": 32.528, "homo-energy": -0.25038, "homo-lumo-gap": 0.21739, "internal-energy-298K": -422.539019, "lumo-energy": -0.03299, "polarizability": 77.48, "zpve": 0.156392, "hash": "5751792695308665871060065953719186986935836518825115603293010998644035744648292488326507383758516230106400145350100744476628966402207127161407354036447340", "id": "MD_5751792695308665871060065"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4538595972789840760214386
|
4538595972789840760214386253823560054415015839962091387885134233882958552129433912986034059972486520289344156527505754638276343052228600514077585397927535
| 2025-04-16T17:48:35
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.940104
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1062883134836978771401410
|
10628831348369787714014104846189907222229141545453403492378457304148204272768894740419046262283580860087926651561517969704387035121765825488783426430936669
|
10492968922835617026453342018250191818727610165199890419802831995325166006614635334009945693257470638394199658126559338710808742578034565106443857069030828
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1995621178,
0.0899114283,
-0.0366326701
],
[
-1.0439465188,
0.3315146693,
0.54625928
],
[
-1.8113342421,
1.5947082456,
0.2906368229
],
[
-2.3081226701,
0.2656174682,
-0.2728337684
],
[
-3.2438790113,
-0.6574462689,
0.54342214
],
[
-3.6705609626,
0.0419045346,
1.8391763013
],
[
-2.4310628357,
0.1821375913,
2.5665419163
],
[
-1.4279932159,
-0.5024442249,
1.7976878281
],
[
-2.2120861731,
-1.652464149,
1.1460576838
],
[
0.8501670006,
0.6438247644,
0.4089783964
],
[
-2.3187554235,
2.0893436036,
1.1090316693
],
[
-1.37799977,
2.2605988679,
-0.449227872
],
[
-2.260326528,
0.1321017057,
-1.3472367932
],
[
-4.0698143667,
-1.0829841145,
-0.0266489316
],
[
-4.1155141199,
1.0293850019,
1.6778307711
],
[
-4.3738992899,
-0.5667836713,
2.4219635107
],
[
-0.5911955282,
-0.7459831677,
2.4529116222
],
[
-1.6328837557,
-2.1792843673,
0.3848552995
],
[
-2.6324478969,
-2.3625020273,
1.8647470741
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1999"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2286/MD_8524049255625722158742286.json
| null |
{"dipole-moment": 0.4422, "electronic-spatial-extent": 927.0688, "enthalpy": -422.539597, "heat-capacity": 29.457, "homo-energy": -0.23741, "homo-lumo-gap": 0.31711, "internal-energy-298K": -422.540541, "lumo-energy": 0.0797, "polarizability": 73.19, "zpve": 0.159492, "hash": "8524049255625722158742286212130317467541869217104613981136833866328804659361782740118643662197413425700788850384786297103228814631962006017798579341658072", "id": "MD_8524049255625722158742286"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4551320210086952621452626
|
4551320210086952621452626458786388309630444181414328596256823777908003158817734643337042266471640864166868350832459356049090305786878849739913733759183417
| 2025-04-16T17:18:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.958472
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1293803225500084529641713
|
12938032255000845296417139046786457289396964468553507201416593310900021695485657182912215744930412504505805341141686785735288200322586422688884029642839414
|
11765715601949146798103994818565990388842391523270383233778545411942380520084487407159702962029998795901097802147493090517281831097446790652029022287613257
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8466246694,
1.3362677365,
-0.056404933
],
[
1.5258794598,
-0.0236108048,
-0.0600276201
],
[
0.0401857049,
0.0836549582,
0.0232905554
],
[
-0.8627344878,
-0.3704036262,
1.1670451841
],
[
-2.1539156826,
0.3693134805,
0.762469032
],
[
-2.1440744386,
0.2928642578,
-0.6818515563
],
[
-0.9552560996,
-0.410811681,
-1.0071672443
],
[
-1.1060249911,
-1.7853266033,
-0.6874024176
],
[
-1.0477304628,
-1.8452884086,
0.7565542645
],
[
0.9400451004,
1.9488761185,
0.8348766825
],
[
0.8303295064,
1.9016472658,
-0.982681401
],
[
1.9661710326,
-0.372282123,
-0.9887241298
],
[
2.0736563047,
-0.3206666679,
0.8288480145
],
[
-0.5240154942,
-0.2039451135,
2.1893907539
],
[
-3.0608373474,
-0.1105998161,
1.1482586395
],
[
-2.1472716741,
1.4211123557,
1.0732920855
],
[
-0.7514237664,
-0.3061547675,
-2.0716442247
],
[
-1.9753425897,
-2.2837798339,
1.1424535347
],
[
-0.2021510939,
-2.4730536572,
1.0628915502
]
] |
[
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_0371"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4432/MD_6341858278889530930624432.json
| null |
{"dipole-moment": 2.5426, "electronic-spatial-extent": 943.7448, "enthalpy": -422.539702, "heat-capacity": 28.657, "homo-energy": -0.24312, "homo-lumo-gap": 0.32992, "internal-energy-298K": -422.540646, "lumo-energy": 0.0868, "polarizability": 73.87, "zpve": 0.159506, "hash": "6341858278889530930624432741690929935159154911067012068546718797547348558300845247385970830135971817274527623994718951646849597261056113024030885163583610", "id": "MD_6341858278889530930624432"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4548306302647033681572169
|
4548306302647033681572169918693059620751115623002398181368090946566860351044108275017931192498953013123873857829322280290722291266505516403507883271388299
| 2025-04-16T16:10:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.565775
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1286861933756779568777517
|
1286861933756779568777517076608245601587658710682991852359388609922916739044543637009189230357028800909321717350475482887570711528509157994051834251356077
|
4650720669527415844909682495448663683314824841152389887310052371702383993390963525059634990029695267219166628976031259282753082066502203027840868238919294
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.7900046972,
1.4714369373,
-1.9316061715
],
[
1.7390874881,
2.5426144899,
-2.2717882373
],
[
1.2179962423,
3.2953615242,
-1.1790031744
],
[
0.6122237998,
2.5549329942,
-0.1199032737
],
[
0.2453665304,
1.2532183802,
-0.5012377672
],
[
1.316578216,
0.3649855934,
-0.1393980521
],
[
2.227319686,
0.1560347773,
-1.3623582631
],
[
2.0040161645,
1.0843879124,
0.9960287404
],
[
1.5969173217,
2.3471580887,
1.0155354595
],
[
3.3242894922,
1.2364596893,
-2.8605750347
],
[
3.5282854269,
1.9060513562,
-1.2491302487
],
[
2.1998454994,
3.3030066382,
-2.9097430892
],
[
0.9195219371,
2.0815126868,
-2.8400393345
],
[
-0.294163649,
3.1074405099,
0.1492585811
],
[
0.8639616115,
-0.5860267615,
0.1635358715
],
[
3.0486247256,
-0.5224192332,
-1.0988157077
],
[
1.6333699385,
-0.3507773575,
-2.1322024532
],
[
2.760552505,
0.6224165886,
1.6175762007
],
[
1.9370466768,
3.1516664558,
1.6532753541
]
] |
[
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_0347"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8875/MD_6338098709390350725898875.json
| null |
{"dipole-moment": 1.9803, "electronic-spatial-extent": 934.2491, "enthalpy": -422.562247, "heat-capacity": 28.713, "homo-energy": -0.24098, "homo-lumo-gap": 0.24704, "internal-energy-298K": -422.563191, "lumo-energy": 0.00606, "polarizability": 74.51, "zpve": 0.160077, "hash": "6338098709390350725898875493793989780853533913806386132378656459795853492159672152709663930640664662505051381386656669654908041900790408865346275223962202", "id": "MD_6338098709390350725898875"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4544302321406107980366143
|
4544302321406107980366143318249417498418156843852681701402521994804199343212419888337058570453543418756956542390096265147161037724054343937430511019354544
| 2025-04-16T20:04:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.737343
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6716862662398764886312819
|
6716862662398764886312819263028127216280417616864978422065679436004615059153373045817608178527330443165106985696114904391491113424623911599032740076063049
|
13192599367978755021297415728238714555631892552415026360031661259302334327760024365884718548817505390211591862644830561031894697186756438564892185041119760
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.122679208,
2.5602418535,
0.0536222234
],
[
-0.6842131074,
1.1649614577,
0.04441305
],
[
-1.7277904892,
0.6147950884,
1.0861375191
],
[
-2.0039982668,
-0.4573942969,
-0.0064286966
],
[
-0.6719100425,
-1.2300574656,
-0.0223609464
],
[
0.276886551,
-0.0112641925,
0.0053731054
],
[
1.4788522153,
0.0053668577,
-0.0295824447
],
[
-1.7174786398,
0.6546876382,
-1.0577160035
],
[
-2.751589635,
1.5394784189,
-1.3894258678
],
[
0.3250023762,
2.799636159,
1.0234820186
],
[
0.6617453492,
2.6617281833,
-0.7027876353
],
[
-0.9039091084,
3.2965698042,
-0.158797161
],
[
-1.351865113,
0.2785322859,
2.0567998483
],
[
-2.5551290425,
1.3092395732,
1.2552198221
],
[
-2.9279468645,
-1.034656514,
-0.0321246857
],
[
-0.5276258751,
-1.8711966391,
0.8528050992
],
[
-0.5092173992,
-1.8341900119,
-0.9205098282
],
[
-1.2919505408,
0.3362665912,
-2.013925184
],
[
-3.2209228196,
1.803906659,
-0.5915158628
]
] |
[
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_3002"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4110/MD_8716810750267657492864110.json
| null |
{"dipole-moment": 3.0418, "electronic-spatial-extent": 1036.2262, "enthalpy": -422.565525, "heat-capacity": 32.758, "homo-energy": -0.23299, "homo-lumo-gap": 0.22247, "internal-energy-298K": -422.56647, "lumo-energy": -0.01052, "polarizability": 75.17, "zpve": 0.156722, "hash": "8716810750267657492864110985584754804789948481709489073348118963598037899872718492377122462013008248333034980375700006983054903266905460797760422701161598", "id": "MD_8716810750267657492864110"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4542410705917533272667426
|
4542410705917533272667426718111719578399030238679405354038954941191622723207010994538110938567015277463160986715670509994762847732447570626535021445941857
| 2025-04-16T18:54:39
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.7364
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2931374652691181884976789
|
2931374652691181884976789992756266530948983264333987090287895800093313297847373235746734403488489848068324073104855572029299094622963226768161063099553281
|
3984209399119539979742220635351854742460469140841760066525841525051679053020472048326233078579325760574799255752041066298033568684398870261872291965297483
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9622838211,
-1.471356993,
-0.8295038526
],
[
-1.348984623,
-0.4238950246,
-0.8561165494
],
[
-0.8797020939,
0.2495842817,
0.4345037242
],
[
0.629708735,
0.3302528413,
0.5373421505
],
[
1.3033621932,
1.4475675654,
1.2105199897
],
[
1.2792771288,
1.3593547067,
-0.2158096027
],
[
-1.0196022795,
0.2724637613,
-2.1307308186
],
[
-0.7978146899,
-0.5986830989,
-3.3605879656
],
[
-2.0541083193,
0.1898575281,
-3.2484748854
],
[
-1.2873418033,
1.2669438857,
0.4759739172
],
[
-1.2795602992,
-0.327132966,
1.2735943045
],
[
1.1478854729,
-0.6291066259,
0.5058303386
],
[
0.705207558,
2.2503799518,
1.6397793018
],
[
2.2783888041,
1.2966237837,
1.6708338966
],
[
-0.4354830618,
1.1798203129,
-2.0455213362
],
[
-0.0325605142,
-0.2756950457,
-4.0566576143
],
[
-0.8632499417,
-1.6673558276,
-3.192273193
],
[
-2.1812431939,
1.0719243054,
-3.8653684796
],
[
-2.9622030314,
-0.3496235123,
-3.0048688556
]
] |
[
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_0646"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6941/MD_1872003284255924909776941.json
| null |
{"dipole-moment": 2.1229, "electronic-spatial-extent": 1400.033, "enthalpy": -422.525449, "heat-capacity": 32.49, "homo-energy": -0.24227, "homo-lumo-gap": 0.22649000000000002, "internal-energy-298K": -422.526393, "lumo-energy": -0.01578, "polarizability": 77.38, "zpve": 0.155882, "hash": "1872003284255924909776941114505792611326617004911178596609862741393316110521672672120298544750797949216948601564608456431843842812765522070865535918839444", "id": "MD_1872003284255924909776941"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4542977452543143892730258
|
4542977452543143892730258332124501670521275340021219950563686690947612687711645439357345707965836903230683992509846919165502762642885728853374201649004912
| 2025-04-16T16:50:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.924012
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2410696014059557492728420
|
2410696014059557492728420218316921474504216111939057555503035349501188532464089263491299915535843571461704375551700998515236525989613646673303286538768605
|
3660131235394189007886840880624962643576278786455058502185481992368473434730453179890660858043252812284208329002727003277954368511982444740828260393391389
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1446395178,
1.6030873692,
-2.3855661254
],
[
-0.7121432904,
1.5897656964,
-1.1207447686
],
[
-0.6276714766,
2.8696045843,
-0.5001074429
],
[
-0.2987648544,
0.5144095049,
-0.1495904656
],
[
-0.1053694125,
-1.0131077966,
-0.2963034135
],
[
0.2404789208,
-0.7632592309,
1.1902570066
],
[
0.8798021898,
0.6211227099,
0.878657308
],
[
0.0880836289,
1.3546191218,
1.8751178847
],
[
-0.8305253386,
0.3561257603,
1.31635307
],
[
1.2024865269,
1.7259898928,
-2.1322454353
],
[
0.0221527595,
0.6768593134,
-2.9563291678
],
[
-0.1526701251,
2.4431798082,
-3.0187763728
],
[
-1.759614436,
1.3999915233,
-1.4137562679
],
[
-0.4908126612,
2.7381041295,
0.4486749383
],
[
-1.0052736523,
-1.6020441599,
-0.494177184
],
[
0.7146958472,
-1.3427385718,
-0.9396923478
],
[
0.547300827,
-1.4628032155,
1.9666595792
],
[
1.9223745958,
0.9015022432,
0.7345936592
],
[
-1.8518204667,
0.3176506175,
1.6946709955
]
] |
[
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_1277"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8406/MD_3260762729998027893918406.json
| null |
{"dipole-moment": 2.8774, "electronic-spatial-extent": 1054.8578, "enthalpy": -422.462205, "heat-capacity": 31.692, "homo-energy": -0.24425, "homo-lumo-gap": 0.30605, "internal-energy-298K": -422.463149, "lumo-energy": 0.0618, "polarizability": 74.53, "zpve": 0.156013, "hash": "3260762729998027893918406437529381149517720045516408390680090060038605298618897533958559831564514436337055497531392816038964209326619474352487379188842824", "id": "MD_3260762729998027893918406"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4527734926118942570831160
|
4527734926118942570831160496394797049886240762498200008958976787668197697200162091265082305269449999054941047563040782943747260649662390531443424506037526
| 2025-04-16T17:10:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.2203
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1021171543428213860555910
|
10211715434282138605559103374816528479791968414614352689343884771346190837095046983592128492741563674160941468451149915789748846467854327826914586148734356
|
842241303222578921848330598711286504562323393011152431687809094998812976685488478949256454874533693778595905115868357461467835069995730931969666781698020
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4999337734,
-0.0224906581,
0.00268106
],
[
0.0865824045,
0.0343385048,
0.0423920846
],
[
-0.4807898442,
0.6402693899,
1.1884569873
],
[
-0.1571848469,
2.1136814556,
1.358623195
],
[
-0.8137168171,
2.8104490935,
2.5247199024
],
[
0.6075624128,
2.3350892471,
2.6579385402
],
[
0.8087753462,
0.9981623267,
3.3425275033
],
[
0.0053401116,
-0.0204914069,
2.5200999241
],
[
-0.1951284817,
-1.1658749671,
2.822210087
],
[
1.9100394237,
-0.6623672287,
0.7970624968
],
[
1.764324965,
-0.4598417201,
-0.9625858371
],
[
1.9609397659,
0.9723241945,
0.0756740429
],
[
-1.5557703889,
0.4580559506,
1.0867256476
],
[
0.059040171,
2.6863199466,
0.464448554
],
[
-0.9865499357,
3.8766537992,
2.431755623
],
[
-1.5908469499,
2.2852898193,
3.0756342786
],
[
1.3984079742,
3.0738145223,
2.7133384555
],
[
1.8607813157,
0.6858617047,
3.3158347011
],
[
0.4961722103,
0.9674063461,
4.3913046136
]
] |
[
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_5561"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0947/MD_1051339056531176937600947.json
| null |
{"dipole-moment": 3.2965, "electronic-spatial-extent": 1080.0197, "enthalpy": -422.545405, "heat-capacity": 31.908, "homo-energy": -0.23192, "homo-lumo-gap": 0.2002, "internal-energy-298K": -422.546349, "lumo-energy": -0.03172, "polarizability": 74.38, "zpve": 0.156608, "hash": "10513390565311769376009476941547979803627446251883504428432291026476342575668796018425330765081317340804262600496617883257676221105176846422534939815884521", "id": "MD_1051339056531176937600947"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4531840660318070825955038
|
4531840660318070825955038007026832727949686133431208208416704405506197678566158022573528814588903032428057824007472933725098194884104549361060460379832722
| 2025-04-16T16:54:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.145069
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1176200451691189437801438
|
11762004516911894378014388405890883710918589526974794326389071227776335935821648069532367493427080447668378338265347155381757653693425905941805490825854621
|
5030793001560335683274733874702781662868663337514221197703012884575080586216634162594846188344364171425844328066430425373864655697906484183283630012791284
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1008747399,
1.2616069375,
-0.7714552767
],
[
-0.0878520329,
-0.1644240167,
-0.1888888122
],
[
1.2691079443,
0.2518049672,
0.3986689127
],
[
1.1815840373,
1.5605562235,
-0.1778808287
],
[
1.7333888821,
0.1897526375,
1.8717026368
],
[
1.667198697,
-1.3138326492,
2.2027608529
],
[
2.3862746497,
-1.8347886979,
0.9110434171
],
[
2.6327850399,
-0.4618437411,
0.2560582938
],
[
3.1028853131,
0.341893768,
1.3831594051
],
[
-0.0688425233,
1.3314419228,
-1.8648628166
],
[
-0.8878366509,
1.9247960087,
-0.3942168821
],
[
-0.8659363206,
-0.382648345,
0.5454476665
],
[
-0.0498336686,
-0.9741199591,
-0.9204836547
],
[
1.435711166,
0.9287578677,
2.6152042458
],
[
2.2199023193,
-1.542858184,
3.1156945114
],
[
0.6448387868,
-1.6868088981,
2.3121067883
],
[
3.3267681092,
-2.3447417294,
1.1273843278
],
[
1.7631717929,
-2.4970241545,
0.3032012712
],
[
3.2478920284,
-0.3841312979,
-0.6401223284
]
] |
[
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_0478"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1671/MD_1446128123664438866591671.json
| null |
{"dipole-moment": 3.1838, "electronic-spatial-extent": 1017.4929, "enthalpy": -422.508847, "heat-capacity": 28.886, "homo-energy": -0.23856, "homo-lumo-gap": 0.32009, "internal-energy-298K": -422.509791, "lumo-energy": 0.08153, "polarizability": 73.9, "zpve": 0.158504, "hash": "1446128123664438866591671740080100723509705559185201071529665097176792112134024504751540213859769657431458317801245105544901491967100835119508562697072866", "id": "MD_1446128123664438866591671"}
|
{"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.