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_2001201653582998256926869
|
2001201653582998256926869891226552167597141122383967091466032866936960027744467355732912158531466070209846440287948383657150206278868069805098411713079410
| 2025-04-16T15:41:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.945138
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2171251357194572172852623
|
2171251357194572172852623804990102814429855327728777752064804775348688327896090091119045270373259529699579726938470844596567388874073372689326657731410047
|
2484957074458973067445870319385399351035664692763084829245970219319669661764973191277115599476730564446274252553082002196129760481763360251417741666475443
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.7851097691,
-1.3254084674,
-2.4028153999
],
[
-4.3164773239,
-0.7120782395,
-1.2378779737
],
[
-4.2752719301,
0.7834821502,
-1.2556892571
],
[
-2.9793887961,
-0.0088733333,
-1.2447513456
],
[
-2.085630886,
-0.0158591166,
-0.0359061444
],
[
-0.9805902474,
-1.1223634946,
0.0446964647
],
[
0.0270235309,
-0.0175106434,
0.4011091746
],
[
1.1369353112,
-0.0209167477,
0.8472276602
],
[
-0.9804311017,
1.0902547583,
0.0576429862
],
[
-4.3269425604,
-2.166677196,
-2.5017599045
],
[
-4.6206386918,
-1.1939333466,
-0.3073708754
],
[
-4.5598404025,
1.2613416734,
-2.1858995504
],
[
-4.5646320053,
1.3185519474,
-0.3573539255
],
[
-2.4601393179,
-0.0441489728,
-2.2006789076
],
[
-2.6931560567,
-0.0192160663,
0.8744720049
],
[
-1.0987057494,
-1.9257761609,
0.7760985629
],
[
-0.7532792177,
-1.5706747503,
-0.9298120939
],
[
-1.0990315024,
1.8856975946,
0.7975011155
],
[
-0.7567921237,
1.5496352115,
-0.9121109811
]
] |
[
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_3786"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8111/MD_5884450383161350707628111.json
| null |
{"dipole-moment": 1.8373, "electronic-spatial-extent": 1587.7612, "enthalpy": -422.53378, "heat-capacity": 33.544, "homo-energy": -0.2393, "homo-lumo-gap": 0.21984, "internal-energy-298K": -422.534724, "lumo-energy": -0.01946, "polarizability": 76.95, "zpve": 0.155044, "hash": "5884450383161350707628111953278790313895360254550221211926224369134516679517313670718757618427139438271753411507083562995565010938561661385439517676696009", "id": "MD_5884450383161350707628111"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2001341610868910690244470
|
2001341610868910690244470374240694759676281339554046018388724660954958282429436082994242970328830353685272613573862820692658523586641477544721467371246452
| 2025-04-16T17:20:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.848519
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5479629395179323629769830
|
5479629395179323629769830394961497639854605504812621558259939666415381734676737204415366457196866549076590245941546841290909888174903130254047318075505082
|
12592920506356658179645112489269313466919561178094091974617837435857215649557250410642873595097228690498775309966956613880857290870926254096936256149245504
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0038640424,
-0.3612523497,
-0.3087978624
],
[
0.8494271483,
0.4620884174,
0.6191502768
],
[
2.0478650822,
-0.1581329649,
1.12419122
],
[
2.1801142064,
0.9542213348,
0.2559485918
],
[
2.926301803,
0.8893361028,
-1.0884893789
],
[
3.5975450707,
2.2184276484,
-0.7033889093
],
[
4.8761486948,
2.7868595806,
-1.124639872
],
[
3.627559632,
3.3362163379,
-1.5732519329
],
[
2.8969868544,
2.2524625793,
0.6646803579
],
[
-0.559584888,
-1.1203799245,
0.2513980773
],
[
-0.731672528,
0.2746580145,
-0.8247476628
],
[
0.6087648448,
-0.8699215191,
-1.0575965469
],
[
0.3027972007,
1.0257391323,
1.3784034115
],
[
3.604311864,
0.0355296259,
-1.1725950954
],
[
2.3025311655,
0.9465380048,
-1.9849355141
],
[
5.4425989805,
3.4153839725,
-0.4381610911
],
[
5.4670794148,
2.2852263391,
-1.8903444554
],
[
3.5596208509,
2.1304729294,
1.5261928452
],
[
2.2561945754,
3.1246323288,
0.8201719106
]
] |
[
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_3700"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5239/MD_3907605591661688481785239.json
| null |
{"dipole-moment": 0.2306, "electronic-spatial-extent": 1339.4772, "enthalpy": -422.493976, "heat-capacity": 32.893, "homo-energy": -0.2565, "homo-lumo-gap": 0.31156, "internal-energy-298K": -422.49492, "lumo-energy": 0.05506, "polarizability": 76.68, "zpve": 0.154439, "hash": "390760559166168848178523916776104490157058134118800804637423072418919624199987207119532554523104006492183975880316700384852426941988917848988636565028740", "id": "MD_3907605591661688481785239"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8619973479194381185392413
|
8619973479194381185392413394546400775447403226104209084989961158008651968774758714452405307582708610878202849734232405386925204001805200607554286410330668
| 2025-04-16T21:35:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.948131
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1257275427602945518695508
|
12572754276029455186955080904383678116956318074005233772646885589782494000819523668660725230005145001984358408267859078451660374629349360457803793901163379
|
365600196813498793622446542932020447950941328387162181757271220586510850114381663923515104014312963872370634489391732631831689874737680277406782050472787
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.32967279,
-0.7808938181,
-0.3391102085
],
[
1.5537583199,
0.0353225805,
0.0253177974
],
[
1.4504742739,
0.8837528561,
1.2994456009
],
[
2.6355279092,
1.7057199153,
1.2794214208
],
[
3.1105534326,
1.6700387291,
-0.0424066997
],
[
3.7770143917,
0.3432049901,
-0.5608466861
],
[
2.9156852275,
-0.7316977641,
0.1199647465
],
[
3.0621176874,
0.5293260551,
-1.8213277655
],
[
2.0390385919,
1.1290923123,
-0.9992404529
],
[
0.1274981353,
-1.5579206387,
0.4065453181
],
[
-0.563554209,
-0.1499304652,
-0.4124040326
],
[
0.4736865589,
-1.2759659528,
-1.3046989998
],
[
0.5546233623,
1.5239226971,
1.3026423755
],
[
1.4497079378,
0.2852854374,
2.2164047307
],
[
3.6300056107,
2.5895538412,
-0.306845207
],
[
4.8499696812,
0.1926815825,
-0.6771317109
],
[
2.9253828457,
-1.6550578653,
-0.4638574617
],
[
3.2094499632,
-0.9485823389,
1.1502158943
],
[
1.2977738399,
1.7186358265,
-1.5385003595
]
] |
[
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_2430"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1739/MD_9160557197750401177191739.json
| null |
{"dipole-moment": 1.2685, "electronic-spatial-extent": 914.993, "enthalpy": -422.539787, "heat-capacity": 28.74, "homo-energy": -0.24339, "homo-lumo-gap": 0.32034, "internal-energy-298K": -422.540731, "lumo-energy": 0.07695, "polarizability": 72.82, "zpve": 0.159167, "hash": "9160557197750401177191739401727832630124696849453119826387646401445056537737772640759553549779499631392603262781330557756780560047925966760362309378871849", "id": "MD_9160557197750401177191739"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8622074738743997051424334
|
8622074738743997051424334305250961345356343838006995689438279264881374469133813967588635671604849624653293246902693982925321866783717282927573681716934505
| 2025-04-16T16:04:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.09129
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1095933358899167964131297
|
10959333588991679641312976021115367733095918021937190047985121379286145039215047295596936095201786811863864513597300023102995303631475236221180442841952471
|
10860529383981455805289703590226721819277212981912158583396070077639863788938048411242354277401921529647327518518325405694614227168802910124464826497417330
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2647628047,
-0.1007934049,
-1.1270679665
],
[
1.1053369183,
0.5059910277,
-0.8260116809
],
[
2.3226395225,
-0.4192049284,
-0.8849601625
],
[
2.3498210264,
-1.1548862799,
0.4841490164
],
[
0.8949992898,
-1.1555599751,
1.0044550016
],
[
0.7456485082,
-0.7930151431,
2.3809248312
],
[
0.324507048,
0.5556913872,
2.4020917671
],
[
-0.4530273855,
0.7636175804,
1.2400570604
],
[
0.2014407911,
-0.0015105004,
0.2742675731
],
[
-1.0403689067,
0.5958742934,
-1.42801622
],
[
-0.3246488049,
-1.0767779878,
-1.6024708537
],
[
1.2232110904,
1.5674108737,
-1.0099324769
],
[
2.2377155317,
-1.1317578623,
-1.7138892297
],
[
3.2458185182,
0.1425541491,
-1.0500540064
],
[
2.7813748126,
-2.157669567,
0.4256759946
],
[
2.9503440401,
-0.5833510563,
1.1994244508
],
[
0.4020818661,
-2.1243744735,
0.8727856265
],
[
-0.2954374745,
0.7289156488,
3.2852931753
],
[
1.194610233,
1.2366160485,
2.4028428796
]
] |
[
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_0310"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5773/MD_8032223013090266072355773.json
| null |
{"dipole-moment": 1.4647, "electronic-spatial-extent": 985.0387, "enthalpy": -422.543951, "heat-capacity": 28.622, "homo-energy": -0.23849, "homo-lumo-gap": 0.31775, "internal-energy-298K": -422.544895, "lumo-energy": 0.07926, "polarizability": 73.81, "zpve": 0.159496, "hash": "8032223013090266072355773952303081525697105166775318790752735894175675465655826969521514476730827521926174816635424763237395274511150989940127565438993309", "id": "MD_8032223013090266072355773"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8622907625161627067614176
|
8622907625161627067614176333390282395758161124668181553080032821304836813872101481195007831330942019388700432425192246109230162984597675208977940130517713
| 2025-04-16T20:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.652643
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2369018061572946029881345
|
236901806157294602988134545194854709800823268512886694968214700874815042867918103797643274398086141193057275687848279673359586392799849219530422976616357
|
7682087125581534261258543750972434760220161051010506187318411701501023348700435989007904384014770258033444805532465026607599999375427069134366270602160903
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.3863433876,
-0.2754095666,
2.9462084532
],
[
-2.475595121,
0.6912242899,
2.5105513592
],
[
-1.3559482943,
1.0914246339,
3.433964837
],
[
-1.0631532013,
0.2886118315,
2.1765150118
],
[
-0.6485831062,
0.9929799795,
0.8930599791
],
[
0.0484225415,
0.2271831905,
-0.043545141
],
[
-0.5010093389,
2.4938554871,
0.8806675613
],
[
-1.8048422507,
1.8479500609,
0.4409547777
],
[
-2.9579480433,
1.6758314831,
1.4293106061
],
[
-3.9210217835,
0.1130352571,
3.6470005384
],
[
-1.0432895735,
2.12671202,
3.5133244857
],
[
-1.2997141308,
0.5360974701,
4.3649863002
],
[
-0.7387258496,
-0.7390570994,
2.2873536755
],
[
0.9757193075,
0.211736286,
0.2174038361
],
[
-0.4469982192,
3.0610451439,
1.803620007
],
[
0.1078159007,
2.895117027,
0.0769951404
],
[
-2.0409580642,
1.9125248414,
-0.6149133519
],
[
-3.3102617003,
2.6263725194,
1.8475761145
],
[
-3.8072704052,
1.2063439646,
0.9233499295
]
] |
[
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_1937"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1586/MD_8953530180706369165801586.json
| null |
{"dipole-moment": 2.2093, "electronic-spatial-extent": 1063.4933, "enthalpy": -422.52672, "heat-capacity": 33.096, "homo-energy": -0.23866, "homo-lumo-gap": 0.31685, "internal-energy-298K": -422.527664, "lumo-energy": 0.07819, "polarizability": 74.06, "zpve": 0.156771, "hash": "8953530180706369165801586332595801582354718711564187080241152882547902688200577574193261757457513928060595931291298719934892694529834060631003330230692949", "id": "MD_8953530180706369165801586"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8612672721674419942194568
|
8612672721674419942194568805523160888580725204709297018274658057199964091150217825053359451345688329843403273152707358902008447587413493799192408125577698
| 2025-04-16T20:40:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.345744
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1298643026834708767541831
|
12986430268347087675418316159001151724158583454664633990159608079798864007222297723152569711904463655944730125967119878075530880504351472671623940059927419
|
9913087505044113871041310368995422439555627725672466502136477586817791833716670272231586567773959356044003569164024549674083829884544359626321973744414272
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0043396886,
0.1113099268,
0.1628684339
],
[
1.3442054641,
-0.4648331964,
-0.1765060622
],
[
2.0493583822,
-0.9615356593,
0.9502476725
],
[
3.3826735483,
-1.1359733133,
0.4893621268
],
[
3.494779614,
-2.4647198195,
-0.2538227933
],
[
2.4772574771,
-2.4737289002,
-1.4295956666
],
[
1.6919265357,
-1.1702342277,
-1.4796679661
],
[
2.3989488512,
0.1134855836,
-1.0738276556
],
[
3.6345026195,
-0.0648386576,
-0.4157518622
],
[
0.1026797668,
0.8832972134,
0.9325996049
],
[
-0.4522066804,
0.5601114758,
-0.7237685106
],
[
-0.6731981956,
-0.6629450081,
0.5381857392
],
[
4.0653732088,
-1.0490651914,
1.3378682834
],
[
4.5214665849,
-2.5795549735,
-0.6134576638
],
[
3.2974991295,
-3.2775695865,
0.451267556
],
[
2.9969399812,
-2.6193149011,
-2.3821603105
],
[
1.7815092195,
-3.3125615785,
-1.3258986508
],
[
0.9597363851,
-1.0787685559,
-2.2771816863
],
[
2.3365317996,
1.0452303893,
-1.6213161887
]
] |
[
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_2211"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5328/MD_5352004866994192148255328.json
| null |
{"dipole-moment": 1.4662, "electronic-spatial-extent": 945.8421, "enthalpy": -422.553408, "heat-capacity": 29.263, "homo-energy": -0.21959, "homo-lumo-gap": 0.30576000000000003, "internal-energy-298K": -422.554352, "lumo-energy": 0.08617, "polarizability": 73.22, "zpve": 0.159151, "hash": "5352004866994192148255328145776024103297180687184524918402358146557641669365624230391007220375036692072199426660858924093662306351547341483728417604457475", "id": "MD_5352004866994192148255328"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8630404307494395397560887
|
863040430749439539756088754936025489142943185383161983475047318992971575005892165197899504113509698479096275987764220755340196040496233057536117737740703
| 2025-04-16T17:55:33
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.807077
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8614270697897150180508932
|
8614270697897150180508932141489578268309968980004273717368449988839598851565453925122064500946425938708331569349703385067052051711016374102244858546846925
|
2643119781696130421121190474976424045018020878691530781960838633546433947645787184465351667962794622738871338133294199497178767082261773837565802468406723
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8921148678,
1.946744738,
1.2509132408
],
[
-1.0204917634,
1.0867746008,
0.0037039287
],
[
-1.2261793369,
1.8559388997,
-1.3193739588
],
[
-1.9251783725,
0.8579250693,
-2.2652538135
],
[
-2.837754141,
0.0362800173,
-1.3304141576
],
[
-2.0324871074,
-0.0942599032,
-0.046837356
],
[
-0.9139463689,
-1.044656161,
-0.1910730492
],
[
0.0155126162,
-0.0386259728,
-0.1259735683
],
[
1.2006303172,
-0.1396071481,
-0.1648674079
],
[
-0.7997246207,
1.3374704744,
2.155314427
],
[
-0.0019734244,
2.5800637148,
1.1853001337
],
[
-1.7641524295,
2.5992247207,
1.3645948364
],
[
-1.8789804146,
2.7154622747,
-1.1229750433
],
[
-0.2851998449,
2.2438555523,
-1.7189080887
],
[
-2.4763603775,
1.3527626999,
-3.0681394053
],
[
-1.1866844915,
0.2009923033,
-2.7359307588
],
[
-3.7569655536,
0.5919863697,
-1.1069587981
],
[
-3.1281795599,
-0.9357418153,
-1.7376441158
],
[
-2.6011336891,
-0.3328618648,
0.8530959948
]
] |
[
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_2488"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5659/MD_6929693792298129489735659.json
| null |
{"dipole-moment": 4.135, "electronic-spatial-extent": 1022.0736, "enthalpy": -422.605578, "heat-capacity": 30.829, "homo-energy": -0.26376, "homo-lumo-gap": 0.27905, "internal-energy-298K": -422.606522, "lumo-energy": 0.01529, "polarizability": 74.03, "zpve": 0.158348, "hash": "6929693792298129489735659948987440258667165641873117109919553225289260398789506804127727420060455743850673904408463483658899351783965000871895610784447975", "id": "MD_6929693792298129489735659"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8631177088558660977758665
|
8631177088558660977758665558882126971600681160023202635356554228864960991897042011009317744066986680081682351301035176651384761342276738668523374393189485
| 2025-04-16T20:46:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.626293
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6632837221531658790042907
|
6632837221531658790042907450082801646050686225014921719521144224469966398389025839629008969587139690611471624343173750613916218433249377793066467124015737
|
4233862858093892667169898662431942259216024141473113368467480435988028016822746821894989835557256968243240577151412364740315809175569659503457150809266905
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3320890661,
0.7874419359,
0.2294138898
],
[
0.8570093729,
1.7589684343,
0.1298970101
],
[
1.9655089749,
1.3019311685,
1.0603345838
],
[
3.0376600163,
0.888419605,
0.6979680501
],
[
0.4173343999,
3.2049002885,
0.4561314022
],
[
-0.1210429103,
3.2765254014,
1.7808998021
],
[
0.5101564171,
4.3203945907,
2.5227839657
],
[
1.5794910796,
4.8531049318,
1.6121899084
],
[
1.5248766602,
4.2267442859,
0.4430111171
],
[
-0.7399791626,
0.7784417836,
1.2438620954
],
[
-1.1318669352,
1.0976599071,
-0.4507420616
],
[
-0.032770318,
-0.2298846963,
-0.0379918801
],
[
1.2654162078,
1.7477817887,
-0.8870176777
],
[
1.7032711683,
1.352304662,
2.140536658
],
[
-0.374173029,
3.4707834896,
-0.2666503089
],
[
-0.2299735527,
5.0903781246,
2.7931500122
],
[
0.9129077541,
3.913012809,
3.4622969639
],
[
2.2670993575,
5.6376667558,
1.9008626826
],
[
2.1580561851,
4.3936928039,
-0.418766703
]
] |
[
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_1349"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7288/MD_8882303762242672377907288.json
| null |
{"dipole-moment": 2.4594, "electronic-spatial-extent": 1197.34, "enthalpy": -422.558247, "heat-capacity": 32.768, "homo-energy": -0.23276, "homo-lumo-gap": 0.21474, "internal-energy-298K": -422.559191, "lumo-energy": -0.01802, "polarizability": 77.22, "zpve": 0.155269, "hash": "8882303762242672377907288795320638069182604103156978835045775760445488852297618680465629780416490258427774454428190834294699111868857616859715120845145413", "id": "MD_8882303762242672377907288"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8634931858840026883153634
|
8634931858840026883153634465297439391599218583575647380049893555319080189235938385732658181994676920300910244124004308619679471961831869731166559267682019
| 2025-04-16T18:14:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.662801
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1026401133935647757822102
|
10264011339356477578221025531048871767493868120939096475571098121630881011818789179276089599985732947908175336445769952038704886166892197382348013012250849
|
7119149522494110411473978110866617197445343074238757279141777656458758785364638715368895162324686004947158164446083350496118015338979052503854847166041648
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.630367002,
2.5481551969,
0.9273432448
],
[
-2.3618593685,
2.2611973831,
-0.4438014874
],
[
-0.8457358358,
2.4046305406,
-0.646070348
],
[
-0.0439374475,
1.4427434054,
0.2218316349
],
[
1.4785081092,
1.379745683,
-0.037946546
],
[
1.4119808189,
-0.0174178105,
-0.3884146802
],
[
-0.0161764383,
-0.0467382893,
-0.197799096
],
[
-3.1188704863,
3.1419789337,
-1.3377134526
],
[
-3.7610818995,
3.8618386045,
-2.0551175722
],
[
-3.5856397882,
2.5813132269,
1.0411705243
],
[
-2.6460724085,
1.2195248447,
-0.6716117722
],
[
-0.620098694,
2.2369864464,
-1.7055322659
],
[
-0.5714616876,
3.4400000815,
-0.414144672
],
[
-0.3020230483,
1.5899339145,
1.2710912275
],
[
1.8357980823,
1.9963022631,
-0.8743839155
],
[
2.1243208415,
1.5553282017,
0.8311441879
],
[
-0.548685716,
-0.2825510379,
-1.1304686995
],
[
-0.3129094736,
-0.771891526,
0.5696840397
],
[
-4.3238881477,
4.4981513574,
-2.6928156516
]
] |
[
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_1372"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8584/MD_5856683907499678052808584.json
| null |
{"dipole-moment": 2.355, "electronic-spatial-extent": 1579.9575, "enthalpy": -422.484317, "heat-capacity": 34.703, "homo-energy": -0.24314, "homo-lumo-gap": 0.2708, "internal-energy-298K": -422.485261, "lumo-energy": 0.02766, "polarizability": 77.7, "zpve": 0.154807, "hash": "5856683907499678052808584495692209351117972809720422484482823369268885758320301312895839023726334529716210782056659297406537492630821051718080053988621391", "id": "MD_5856683907499678052808584"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8634292643780338537704969
|
8634292643780338537704969095886493807419315584970428026010899107143187472611860741722608018005489055923934888423007159948627457806795739265317738558095981
| 2025-04-16T20:43:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.574655
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4047576328813660958060083
|
4047576328813660958060083587333941348774554627178476702042160499289003742581673868027751574777711774436822926849995247171472492113837282714942853418099286
|
8459197707796679736142714949245600439635320878826680126527534203168436314108412657751649121641009630746035105210309156638874378226871759027142910295661369
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7085815249,
0.6504071029,
0.6686668752
],
[
-0.6784537046,
0.4879483948,
0.7952573095
],
[
-1.326204005,
0.2485738878,
2.2027247851
],
[
-0.3767558936,
-0.6368031271,
3.0027129603
],
[
0.1064633059,
-1.6885135288,
2.1489961031
],
[
-0.8851942359,
-2.06052786,
1.190230594
],
[
-2.2952882542,
-2.141599511,
1.8318345115
],
[
-2.4237297294,
-0.6425383338,
1.4988927415
],
[
-1.3669629016,
-0.8095867198,
0.3529987905
],
[
1.107598616,
-0.1652246835,
0.9980399853
],
[
-1.1409979546,
1.3477055034,
0.3007637605
],
[
-1.6587949179,
1.113421446,
2.7801091527
],
[
0.5032743639,
-0.077699279,
3.3343192954
],
[
-0.8666713743,
-1.0596364059,
3.8900284706
],
[
-0.4887646923,
-2.9240765636,
0.6553195673
],
[
-2.9735635801,
-2.7329276238,
1.2097067638
],
[
-2.3660151102,
-2.4909356325,
2.8658632683
],
[
-3.3988621399,
-0.1760952269,
1.3602124794
],
[
-1.615969497,
-1.0038785391,
-0.691409444
]
] |
[
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_3398"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0455/MD_6610746394999325710640455.json
| null |
{"dipole-moment": 2.1138, "electronic-spatial-extent": 894.5033, "enthalpy": -422.526778, "heat-capacity": 28.17, "homo-energy": -0.24351, "homo-lumo-gap": 0.31646, "internal-energy-298K": -422.527722, "lumo-energy": 0.07295, "polarizability": 72.8, "zpve": 0.160495, "hash": "661074639499932571064045521832612375158001760496051437049156907449148267561565025877218286804783083383149493923249404314395607272923119499646917484705423", "id": "MD_6610746394999325710640455"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8635488623424669330871448
|
8635488623424669330871448208104481618395364918012813353720961208006111451592051632140353983485542535519027122646730957867379442864860427730536823913750427
| 2025-04-16T21:04:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.036976
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5061622451614296289455222
|
5061622451614296289455222840564321063292500150013467862996916895154094586908822424437541987216335985267910197276517014034323234589725234426539722253452012
|
6536288887398578918703283972785592500185056421010076160046450378921012444671241080940965996528540340545264373956061237906707282022577498306347762985683844
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2819851574,
2.3862968953,
-2.1044071622
],
[
0.5372433522,
1.1084982548,
-1.9686414391
],
[
0.4334190694,
0.6153384195,
-0.6194199854
],
[
-0.1681191564,
-0.6423464587,
-0.481422624
],
[
0.1961795292,
-1.7779298237,
-1.4204870858
],
[
0.9031093156,
-1.281843855,
-2.6719003167
],
[
0.1042738507,
0.0087248235,
-2.9479441046
],
[
-1.2571554073,
-0.3363428121,
-2.6573902764
],
[
-1.1759868215,
-1.1212279981,
-1.4881890852
],
[
-0.0079649906,
3.0910229754,
-1.3151563947
],
[
-0.0938231144,
2.8618708192,
-3.073451924
],
[
-1.3483584652,
2.162353254,
-2.0257822162
],
[
1.5999163762,
1.3343002309,
-2.1427842491
],
[
-0.3251900509,
-0.8673839553,
0.5677287164
],
[
0.3547997816,
-2.7850520534,
-1.0542143486
],
[
1.9664152088,
-1.0735432538,
-2.5223647211
],
[
0.7964697005,
-1.9985037726,
-3.4918143051
],
[
0.1499958669,
0.3624436201,
-3.979890651
],
[
-2.1162299175,
-1.5920075399,
-1.2286470372
]
] |
[
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_4044"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9603/MD_1133330728316584128809603.json
| null |
{"dipole-moment": 1.2299, "electronic-spatial-extent": 925.9326, "enthalpy": -422.542575, "heat-capacity": 28.791, "homo-energy": -0.21772, "homo-lumo-gap": 0.2959, "internal-energy-298K": -422.543519, "lumo-energy": 0.07818, "polarizability": 73.09, "zpve": 0.159343, "hash": "11333307283165841288096035554406771500807598325361627156749283045009649204009214591109422239913072167133623318736356033117151487079683863514436875644130313", "id": "MD_1133330728316584128809603"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8637126665521196429943793
|
863712666552119642994379399999730389251031365573988332374374876686964690832322122435298312524494393730841461060057652464519716950003249462154827765127277
| 2025-04-16T15:09:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.482109
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7819167602695946414616485
|
7819167602695946414616485044862491814969997679596764778191570712349174507262447859764314908511479463057277253384891475239515360139552057187428737908315692
|
12296315359795203203707009032918202700583797375463168569546443624630184383902157934022747992354399182829651361731273955773839402908320517913943059892476884
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6846753675,
2.4900111707,
0.8689822506
],
[
-1.6415323086,
1.6796756885,
-0.3325997936
],
[
-0.2661825723,
1.3694938683,
-0.1222299569
],
[
0.7637028238,
1.4714345041,
-1.2487250406
],
[
1.3549170864,
0.2145166093,
-0.8502072533
],
[
0.2809870864,
-0.0567249576,
0.0916231113
],
[
0.7343141927,
-0.1414463343,
1.5595003188
],
[
-0.0214370964,
1.0030451135,
2.2876338116
],
[
-0.232301143,
2.1088154052,
1.2291393839
],
[
-1.8493390451,
3.5463820935,
0.62754197
],
[
-2.4609704411,
2.1522368651,
1.5653335061
],
[
0.3059351804,
1.4152410082,
-2.2452207868
],
[
1.4788713548,
2.3022121615,
-1.2195138996
],
[
-0.3471796355,
-0.8892546313,
-0.2429794221
],
[
0.5469051056,
-1.1158776705,
2.0181571713
],
[
1.8147223277,
0.0323200367,
1.5801733569
],
[
-0.9946145823,
0.6377235032,
2.6353755125
],
[
0.5159948641,
1.3568843766,
3.1713308471
],
[
0.4668053099,
2.9406957592,
1.3290325129
]
] |
[
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_0533"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0133/MD_7884355493346108015440133.json
| null |
{"dipole-moment": 2.2789, "electronic-spatial-extent": 992.7282, "enthalpy": -422.521167, "heat-capacity": 28.504, "homo-energy": -0.24823, "homo-lumo-gap": 0.30989, "internal-energy-298K": -422.522111, "lumo-energy": 0.06166, "polarizability": 73.79, "zpve": 0.159018, "hash": "7884355493346108015440133988715134158461562453560350963795084840032632889224912975742399612841352465518265657683345800639298982806790565061233007374572517", "id": "MD_7884355493346108015440133"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8637820333658210441786504
|
8637820333658210441786504266917387671237222919762192895037579109568280017516790049649366059523054153397353752420655495625934711201321540448375009889503420
| 2025-04-16T17:43:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.634683
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9806338297198372824506491
|
9806338297198372824506491520728039230527271447864506046389749194645949885084628540614832047500323151922911619943813521254231425136027072098290640535093207
|
6520481026938208644976005252365636269075260521341249562703105575132655627736653108554663682024779046674405186790941641657758928210176552447681266159885073
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2410735289,
0.3185205805,
0.0234236797
],
[
1.2103030896,
-0.1617726934,
0.0353692996
],
[
1.4619047555,
-1.4253938391,
-0.8245671747
],
[
2.6138115277,
-2.1464599681,
-0.1072037508
],
[
3.8115971315,
-1.9276252963,
-0.8379806091
],
[
2.6279250279,
-1.4769382284,
1.296278737
],
[
1.5006194482,
-0.6163825209,
1.3650064505
],
[
2.1166310904,
0.9371074639,
-0.3426383033
],
[
2.8368023967,
1.8526330454,
-0.6388498339
],
[
-0.3642272112,
1.1646976403,
0.7030951841
],
[
-0.5289720789,
0.6355685159,
-0.982229786
],
[
-0.8969231739,
-0.4940696799,
0.347547262
],
[
0.5575425971,
-2.0394868346,
-0.8104491391
],
[
1.7266248061,
-1.2048234185,
-1.8590739812
],
[
2.4127433099,
-3.2234567088,
-0.0285903213
],
[
4.5412066836,
-2.3154839833,
-0.3444004694
],
[
2.5463219895,
-2.1870881486,
2.1243825985
],
[
3.5650500756,
-0.9098759188,
1.3986455827
],
[
3.4841180038,
2.6515405629,
-0.9045923854
]
] |
[
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_4377"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5596/MD_3254405416267538600065596.json
| null |
{"dipole-moment": 1.3858, "electronic-spatial-extent": 1154.2698, "enthalpy": -422.522107, "heat-capacity": 35.423, "homo-energy": -0.25444, "homo-lumo-gap": 0.30051, "internal-energy-298K": -422.523051, "lumo-energy": 0.04607, "polarizability": 76.44, "zpve": 0.154783, "hash": "3254405416267538600065596710528694117906308348357511054440956869309468639352300873649285556758893884100407841785967480589762549392545843727399593624450241", "id": "MD_3254405416267538600065596"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8636367184505602535302133
|
8636367184505602535302133285489226247185184649843503969921223530267417368442834917933095070112887299134985605092359777642385451184933734883009803748683689
| 2025-04-16T20:18:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.181714
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3685074592961380530853659
|
3685074592961380530853659990626393802561029612310639313405087965482126538508505015416069504117483729962773853489664844510328508540678654832605689673898660
|
10991559494477998400907171114717387404138956093095256648491143574963578048671192471772035612844976461481027576116967328921992951957682850608127061367849729
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.107829375,
3.8115061055,
-3.9026903682
],
[
-0.5355001931,
2.9910305184,
-2.7438895284
],
[
-1.5846045213,
2.6801482481,
-1.671955913
],
[
-1.0290784207,
1.875105842,
-0.4922511272
],
[
-0.605144682,
0.5818680541,
-1.0153930633
],
[
0.4489280448,
0.0049080015,
-0.41504975
],
[
1.0836868272,
0.4497085425,
0.4996192212
],
[
-2.0166120529,
1.6763629987,
0.5636328783
],
[
-2.8487369166,
1.5364390758,
1.4183451376
],
[
-1.9238848534,
3.277150492,
-4.4013213913
],
[
-1.5057889779,
4.7705429702,
-3.5530387003
],
[
-0.3408852573,
4.0229753738,
-4.6537672141
],
[
-0.1209127625,
2.051365796,
-3.1245871231
],
[
0.3005801821,
3.5350207066,
-2.2848045776
],
[
-1.9978954813,
3.6103812348,
-1.2654502982
],
[
-2.4246385695,
2.1252993251,
-2.1053055944
],
[
-0.1435283666,
2.3639252692,
-0.0734889892
],
[
0.6448642882,
-0.9571730359,
-0.913544819
],
[
-3.5724373723,
1.4083962016,
2.1852615302
]
] |
[
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_5924"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9651/MD_6221420997248333983809651.json
| null |
{"dipole-moment": 2.0327, "electronic-spatial-extent": 1552.6785, "enthalpy": -422.538725, "heat-capacity": 36.173, "homo-energy": -0.2744, "homo-lumo-gap": 0.27917, "internal-energy-298K": -422.539669, "lumo-energy": 0.00477, "polarizability": 79.1, "zpve": 0.153572, "hash": "6221420997248333983809651611141127136189437763025501630707553891100055844148446462947071334021853264184223843938642008733704345142374384434589685402323144", "id": "MD_6221420997248333983809651"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8614129171171991080639770
|
8614129171171991080639770174241008845701227941256521864740292699800332755127253434987604307459200465585804573089167886684727495117548754415289020797553168
| 2025-04-16T16:25:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.764119
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1030088652121765780243123
|
10300886521217657802431230774452642419800524650269512580574360763820874294057744695377672467522303235827349821714073984344381692497167215107768654079696161
|
4823367752883831528096561511552391176355495610517398846462776316772222842068779841616911009412080889902385060601973083391622659146978134948104069912039885
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6489165703,
1.5516680083,
-1.2760983155
],
[
-0.4558259938,
0.6138314141,
-0.893566418
],
[
-0.400921088,
-0.7162519981,
-0.9860491029
],
[
-1.5435677197,
-1.5885688852,
-0.519959522
],
[
-2.5836510148,
-0.7247007264,
0.2048336644
],
[
-2.0320139184,
-0.0859395564,
1.5118916995
],
[
-1.6438478879,
1.2351005131,
1.1212791802
],
[
-1.7217216165,
1.2263281251,
-0.3008563665
],
[
-2.84744242,
0.432220798,
-0.5952232393
],
[
0.9608397472,
2.1554668456,
-0.4144328483
],
[
1.5237963026,
1.0127848745,
-1.6494456031
],
[
0.3240310074,
2.2566485485,
-2.0522640157
],
[
0.4770270283,
-1.2064030733,
-1.4008969805
],
[
-2.0088526123,
-2.1031223294,
-1.3721454708
],
[
-1.1783068298,
-2.3762372525,
0.1522191853
],
[
-3.5258252743,
-1.2548242927,
0.3559728284
],
[
-2.7979244696,
-0.0034124453,
2.2890668265
],
[
-1.1760097128,
-0.6428860055,
1.9106072207
],
[
-1.9046663779,
2.2478250878,
-0.6442029924
]
] |
[
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_2575"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4533/MD_4510918807227440021834533.json
| null |
{"dipole-moment": 1.6412, "electronic-spatial-extent": 1001.1517, "enthalpy": -422.56822, "heat-capacity": 29.635, "homo-energy": -0.2339, "homo-lumo-gap": 0.24942, "internal-energy-298K": -422.569164, "lumo-energy": 0.01552, "polarizability": 75.56, "zpve": 0.159074, "hash": "4510918807227440021834533370928103025099941341028287508939143010210486285283996448559757182564887661299389248605801459657500980318115193366794839805045442", "id": "MD_4510918807227440021834533"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8617609898029983964844049
|
8617609898029983964844049213119728296905793323985445642888748627669464572850866346978070130092160331918734515460921668452075200791361259470497523402103685
| 2025-04-16T20:28:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.639146
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7726208837776087424471049
|
772620883777608742447104935249932801137340659303537706526111378940962056703398822046040582438595071681083407190420039374894311393261548045713467772470607
|
5007945017131528332046571012809154399695238511337176540962972779785440315454868921267953301163144435282726629071512999146986901447772851936520392135645527
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.6658275582,
-2.341845713,
1.498614758
],
[
5.2683283919,
-2.2907669078,
1.7324781155
],
[
4.6855421391,
-1.2131098534,
0.8264215812
],
[
3.1681309564,
-1.0820241543,
0.9807988535
],
[
2.5564363549,
0.0246155684,
0.0774352653
],
[
3.0318432269,
1.4000717616,
0.5589762461
],
[
3.8152963117,
2.0923368555,
-0.030727852
],
[
1.0989250324,
-0.0042834068,
0.1069935609
],
[
-0.1016719974,
0.0028074922,
0.1693669694
],
[
7.044040156,
-3.0148683191,
2.0717651616
],
[
4.7896289429,
-3.259875707,
1.5138664523
],
[
5.0466458661,
-2.0505535512,
2.7856527333
],
[
5.1839743385,
-0.263169843,
1.0495580344
],
[
4.9380093075,
-1.4574596391,
-0.2122623422
],
[
2.6757267087,
-2.0273204198,
0.7287478557
],
[
2.9028461849,
-0.8674646389,
2.0242415141
],
[
2.9214604443,
-0.0997819486,
-0.948432231
],
[
2.5928557333,
1.7047346332,
1.5355471512
],
[
-1.1632476962,
-0.0004551987,
0.2031835126
]
] |
[
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_6078"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2109/MD_4602255481803478247622109.json
| null |
{"dipole-moment": 3.623, "electronic-spatial-extent": 1780.7302, "enthalpy": -422.517659, "heat-capacity": 37.157, "homo-energy": -0.25229, "homo-lumo-gap": 0.22014, "internal-energy-298K": -422.518604, "lumo-energy": -0.03215, "polarizability": 79.36, "zpve": 0.152845, "hash": "4602255481803478247622109638050141802057568986742019545043313937230639363488038178545292289683027675697623016906309926211265931172853513529026293383620423", "id": "MD_4602255481803478247622109"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8617470018357927476620102
|
8617470018357927476620102627433601815494797280845933723904178585098184347636039423108078804746328073546768853842284427266537699702490979579699484712650656
| 2025-04-16T21:30:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.67433
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9917678721484212573332870
|
9917678721484212573332870720692133938008894141878945769226789849058520758704473962277829185382123009782273919822647392857997701468284223618974345651151211
|
12507780144915300829629070735717455276812424673473647745605476120049118263780233464701903002855863094440391769770285766509753470300108132417474536777993355
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3165295362,
2.8104763701,
-0.714910653
],
[
-1.0212399107,
2.0302479238,
0.3977634018
],
[
-0.0982260537,
1.023201295,
1.1205160406
],
[
0.1993502686,
-0.1344838322,
0.1872669009
],
[
1.2226833567,
-0.2821872447,
-0.4284613245
],
[
-0.7607249033,
0.5096256178,
2.4277385111
],
[
-1.1001522296,
1.5759239884,
3.3058962267
],
[
0.0836566057,
-0.4884776965,
3.0888195543
],
[
0.8170506256,
-1.2754028375,
3.6256190749
],
[
0.1094521931,
2.1447200257,
-1.471524989
],
[
-1.0162820354,
3.4870000399,
-1.2144287078
],
[
0.5030310509,
3.4147006254,
-0.3117220555
],
[
-1.4161189706,
2.7142018673,
1.1546716764
],
[
-1.8866312577,
1.4900756932,
-0.0114008788
],
[
0.8557168954,
1.5019790209,
1.3698557348
],
[
-0.6500371487,
-0.8491237829,
0.0647881355
],
[
-1.7222989953,
0.0483433187,
2.1668293027
],
[
-0.2864225072,
1.8752480942,
3.7272142887
],
[
1.4520302222,
-1.9833077364,
4.09944005
]
] |
[
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_4785"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5437/MD_1129659246516142189135437.json
| null |
{"dipole-moment": 1.5297, "electronic-spatial-extent": 1392.5714, "enthalpy": -422.519982, "heat-capacity": 37.821, "homo-energy": -0.24924, "homo-lumo-gap": 0.22105, "internal-energy-298K": -422.520926, "lumo-energy": -0.02819, "polarizability": 78.39, "zpve": 0.152385, "hash": "11296592465161421891354377200915318104931663807328752589543890777008466198983997875802269096358702668785822351104574001441663042481765570897071461518508487", "id": "MD_1129659246516142189135437"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8626939372785310197518333
|
862693937278531019751833360574438634324575994904598359367267522903266230964469560232715627806676962964548813340828404840782832071255795525463543428511312
| 2025-04-16T18:59:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.086501
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4098782629681633409370793
|
4098782629681633409370793894445151504874889332341199489522952559239188672123998827587036547594434489756386859558379737318858691150980126833358833360094045
|
8208838174532021513979491452097696960430245448861288305754773846990743381556959875126563408772061304986078189493528483449652823276846907268533340123965296
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5770362898,
-1.4849980535,
-2.2194499288
],
[
-0.6131318835,
-0.6223013816,
-1.0932980579
],
[
-0.3280820137,
0.7857978892,
-1.5824410736
],
[
-1.4546437894,
1.413014345,
-2.4712216282
],
[
-1.6499079431,
2.4936884268,
-1.3909906724
],
[
-2.381621645,
3.4357547152,
-1.2593338517
],
[
-0.547860581,
1.912686998,
-0.5515726956
],
[
0.460098929,
2.7391232542,
0.2174715362
],
[
-0.5196189863,
1.8928463854,
0.9634007148
],
[
-0.7873852258,
-2.3762225555,
-1.9256465523
],
[
-1.5981261855,
-0.6469179983,
-0.5985059763
],
[
0.137284147,
-0.916173281,
-0.34098717
],
[
0.6551918797,
0.8096381717,
-2.0599802786
],
[
-1.1308405835,
1.8083251148,
-3.4375763807
],
[
-2.3247895735,
0.7713169102,
-2.6364759427
],
[
1.494793217,
2.4152331955,
0.1751391887
],
[
0.3113079991,
3.8137675232,
0.2060329909
],
[
-0.1589541025,
0.9898791324,
1.4441168645
],
[
-1.3482429295,
2.3814694984,
1.4650216237
]
] |
[
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_5648"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0362/MD_8873661070891543717300362.json
| null |
{"dipole-moment": 3.401, "electronic-spatial-extent": 1261.0576, "enthalpy": -422.53893, "heat-capacity": 33.707, "homo-energy": -0.23572, "homo-lumo-gap": 0.21867, "internal-energy-298K": -422.539874, "lumo-energy": -0.01705, "polarizability": 77.19, "zpve": 0.155387, "hash": "887366107089154371730036265498827287671393422958908199834823948601774915158774321264763147866874828178304638857294007713612027503265147931091213947113499", "id": "MD_8873661070891543717300362"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8626479348702521475954593
|
8626479348702521475954593608053086709270035336662812261740333615842400192138511758193003879613360573126085835695853956801508197097599718950901627546802071
| 2025-04-16T17:49:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.71278
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1015554545490492115693770
|
10155545454904921156937702349447317643496625537406639121454473404769695961011300838430856877560539631961549707468658685928566023355745144242566850309438201
|
1967236567349547362245456336032031489412354265427197611221582503706336988263845712165536961041731365082341059872019448377871223848102423187371447852414120
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9189718329,
-0.7142829535,
-0.2612979261
],
[
0.0537599195,
0.0242790109,
0.1335738949
],
[
-1.1393798145,
0.4513164608,
-0.6813684359
],
[
-1.4683394843,
1.9732001462,
-0.5358410168
],
[
-2.5734517363,
1.6257104299,
0.495873085
],
[
-2.4958696729,
0.1538743868,
0.0470009242
],
[
-3.6378344186,
-0.5288573934,
-0.7347658359
],
[
-3.5225796607,
-1.6266174573,
0.3408198914
],
[
-2.515939419,
-0.8715275621,
1.0514502718
],
[
0.0950950404,
0.4565179012,
1.1596812548
],
[
-1.0360693777,
0.0485078692,
-1.6910830314
],
[
-0.6534756878,
2.6116463612,
-0.1869269399
],
[
-1.8603388498,
2.3899585161,
-1.4653730133
],
[
-2.2245509532,
1.7238571032,
1.5279797023
],
[
-3.5414565149,
2.1252526175,
0.4045167627
],
[
-4.5787485251,
0.0251576927,
-0.7288359846
],
[
-3.4011936628,
-0.8303051706,
-1.7564540007
],
[
-4.410971249,
-1.7992452636,
0.9577222473
],
[
-3.1358147262,
-2.5903355652,
-0.0094248799
]
] |
[
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_0849"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9865/MD_1139242910485590050569865.json
| null |
{"dipole-moment": 3.7585, "electronic-spatial-extent": 1160.5428, "enthalpy": -422.526096, "heat-capacity": 31.445, "homo-energy": -0.24026, "homo-lumo-gap": 0.22185, "internal-energy-298K": -422.52704, "lumo-energy": -0.01841, "polarizability": 75.91, "zpve": 0.156125, "hash": "11392429104855900505698653695045313733097524253123785280186333211006931888627829617753152031358381543223089348652236658824434745866720126759002964590515702", "id": "MD_1139242910485590050569865"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2040954780964236592220848
|
2040954780964236592220848590238873027662668409824749043396583884742214297018529487100934902064138470384614042753482201395357978831981887344221164832463209
| 2025-04-16T16:57:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.890089
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1262806330040342903554819
|
12628063300403429035548198575054505097339351990392968286945869364048654697303265002345865476320285291478447347643760388140791735457957339011345554599898386
|
9857300981052710682611834087416110951040436751682119277163107377045124432828720528886098461762073518274674183119029264750684645671244787525560492881047165
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5983732112,
-2.6879695964,
-2.2745823475
],
[
0.8231326552,
-1.4300401095,
-1.487242068
],
[
2.1966830642,
-0.9143970745,
-1.0366632532
],
[
1.7718430787,
0.5570358699,
-1.3440241128
],
[
0.4057491254,
0.0664918486,
-1.8116953831
],
[
-0.3334049513,
0.5682676999,
-2.9668874657
],
[
0.0362656148,
1.4955509473,
-3.6568405415
],
[
-0.2419996116,
-0.7650024249,
-0.6993346823
],
[
-1.5234497841,
-1.2663783512,
-0.9230194781
],
[
0.8851821988,
-3.5585428519,
-1.6714206794
],
[
-0.4513996525,
-2.8045934543,
-2.5491612614
],
[
1.2065355138,
-2.7013624192,
-3.1846903117
],
[
2.4669638415,
-1.1447855028,
-0.0006401136
],
[
3.0000592828,
-1.2609498661,
-1.6903975339
],
[
1.7588175559,
1.2454074611,
-0.4927448241
],
[
2.3417867188,
1.0132044616,
-2.1542442092
],
[
-1.2778530767,
0.0273575208,
-3.1917033903
],
[
-0.044373341,
-0.4508493673,
0.3299492525
],
[
-2.1588587539,
-0.561048861,
-0.7619121767
]
] |
[
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_2738"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8966/MD_8106481845335551164418966.json
| null |
{"dipole-moment": 2.8905, "electronic-spatial-extent": 1124.0556, "enthalpy": -422.532801, "heat-capacity": 34.157, "homo-energy": -0.23747, "homo-lumo-gap": 0.21761999999999998, "internal-energy-298K": -422.533745, "lumo-energy": -0.01985, "polarizability": 78.65, "zpve": 0.155245, "hash": "8106481845335551164418966752628879140914910510615222510291032284846832890576359093963978917571287571596415973735453011069196230037832993951192931387786661", "id": "MD_8106481845335551164418966"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2035349740713048995646415
|
2035349740713048995646415868251044610305150215680536848382189063518898557775445646512058359877002892361095284984740350102151326675627955955499546381418927
| 2025-04-16T17:50:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.616243
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5280541742108649428666076
|
5280541742108649428666076175258087901277696452635376119301383724986149057158841054755956842000869068040789599156984615387159105651451180795260390675381576
|
3515132125639790647931812999439840583481323388911529558283008124478798321558012114720556765188681819165710438852952362735975616418679956331519257036412352
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.287581486,
-0.24054433,
-0.4684631109
],
[
0.8530641967,
0.0950158359,
0.8974210856
],
[
2.1954521328,
-0.4540585719,
1.0736136121
],
[
2.7652159888,
0.8525382634,
1.2583657961
],
[
3.9933651843,
1.1239377398,
0.4318670213
],
[
2.7979007548,
1.3588700464,
2.7420686226
],
[
1.62465539,
0.8900073674,
3.4037634785
],
[
1.4972029765,
2.0341854669,
2.5582487588
],
[
1.3815989415,
1.5371419292,
1.0964209585
],
[
0.2115730037,
-1.3255263308,
-0.5898187677
],
[
-0.714519662,
0.1885029727,
-0.5810120841
],
[
0.924644631,
0.1483482027,
-1.2691890136
],
[
0.1942825129,
-0.2554293503,
1.6976941736
],
[
4.8026204442,
0.447570736,
0.7301826239
],
[
3.7915375659,
0.9663904738,
-0.6310538257
],
[
4.3406671794,
2.1528290665,
0.575428462
],
[
3.6555676183,
1.5968419555,
3.3635340717
],
[
1.0960279222,
2.9380949687,
3.0018043117
],
[
1.1844751929,
2.284219848,
0.3285167057
]
] |
[
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_3821"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2637/MD_6422295057018979590422637.json
| null |
{"dipole-moment": 2.7245, "electronic-spatial-extent": 1040.9666, "enthalpy": -422.488179, "heat-capacity": 32.049, "homo-energy": -0.23941, "homo-lumo-gap": 0.30215000000000003, "internal-energy-298K": -422.489124, "lumo-energy": 0.06274, "polarizability": 74.56, "zpve": 0.155244, "hash": "6422295057018979590422637485239265067657525104453302535906836117804429885207693352187009308458689893978447562798671543106393629368152282607474765655635223", "id": "MD_6422295057018979590422637"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2050036970473794054375378
|
2050036970473794054375378308797680353405951679369263399104439538023281238871622893731825078902486696338372442887443391326878432802885085778157858772376738
| 2025-04-16T21:52:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.399504
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2429895465797080772998879
|
2429895465797080772998879929140572578875602283868540466225547418749288569678108598669129511065259962837994799547069284630784128430878766305886945020858182
|
7013179813168868093117358186476073583359496886631983808140008632220867583621741150784999782255309908663112502845316704377674425696910060331854313444405078
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7258428346,
4.1803877044,
0.0339007567
],
[
0.7363136915,
2.9287219312,
0.6539228619
],
[
0.8002404023,
1.7455133447,
-0.2532923068
],
[
1.9970043086,
2.0837265408,
0.6190792841
],
[
2.4099727237,
1.265178837,
1.7849016178
],
[
1.676527331,
0.0582521069,
2.3466962211
],
[
3.1090242539,
-0.0745784899,
1.9339232979
],
[
3.9789122788,
0.3936017155,
2.9652060297
],
[
3.4162974983,
1.7269880792,
2.8446702521
],
[
1.1770845385,
4.8036551525,
0.6129696246
],
[
0.1109637744,
2.8413972488,
1.5425407962
],
[
0.1949596964,
0.8793776883,
-0.0125413768
],
[
0.8983880132,
1.9550762528,
-1.3120840251
],
[
2.8178362537,
2.5529514972,
0.0806072735
],
[
1.4183650534,
0.0031966898,
3.4014656274
],
[
0.9568600523,
-0.3949411493,
1.6722169777
],
[
3.5001163693,
-0.7889725033,
1.2186389463
],
[
3.0224263794,
2.1042475503,
3.7966276222
],
[
4.1663730068,
2.4247620832,
2.4525457397
]
] |
[
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_3776"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5045/MD_2665448290906517941495045.json
| null |
{"dipole-moment": 0.9221, "electronic-spatial-extent": 1331.6375, "enthalpy": -422.478661, "heat-capacity": 32.194, "homo-energy": -0.22443, "homo-lumo-gap": 0.29813, "internal-energy-298K": -422.479605, "lumo-energy": 0.0737, "polarizability": 75.58, "zpve": 0.15623, "hash": "2665448290906517941495045358293198349006332666196669681198018285850188115445076749957116019787067569054494543970651071721288725605226497607679938892056039", "id": "MD_2665448290906517941495045"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8639200556632254827796124
|
863920055663225482779612403587315847611141754975705932425711574533302782969120654211626192663226005553934668155016215030339976131541565388823711529324307
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.575526
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1198367408878011507411675
|
11983674088780115074116753802786382090803379903987748501181225678777813640986141417243693851161264168483945204043347789757010195990704180287447166098664322
|
3392519204957856258587022134527109967474359057060167569481797178752491659760495141047524246919111298443129629703759275279890152381441320130381237192799602
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0048085521,
0.1449023171,
0.0688671315
],
[
1.5081279117,
0.1175301562,
0.1206447211
],
[
2.0489158853,
-0.885363291,
-0.809099996
],
[
2.5263386473,
-1.6410770499,
0.2863985738
],
[
2.111568247,
-0.6373891733,
1.3055347298
],
[
3.6069667938,
-0.8682960595,
1.0746457281
],
[
4.5196542491,
0.1257544197,
0.3915595597
],
[
4.2128858494,
-1.738969293,
2.1151225882
],
[
3.5908890589,
-2.4740640995,
2.8491997716
],
[
-0.393873884,
0.8626892898,
0.7991703161
],
[
-0.3419169666,
0.4487058179,
-0.9263505873
],
[
-0.4193633559,
-0.842018606,
0.2924602408
],
[
1.92816776,
1.1068154327,
-0.0939193441
],
[
2.4910348405,
-2.7227558604,
0.2452260277
],
[
1.6700081687,
-0.7819787748,
2.2820650429
],
[
4.6146572859,
1.0556973458,
0.9623736434
],
[
5.5232490444,
-0.2975644934,
0.2750763763
],
[
4.1483128656,
0.3674378303,
-0.6067277724
],
[
5.3242364309,
-1.6929810385,
2.1599457188
]
] |
[
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_4002"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3068/MD_1316633413557977833963068.json
| null |
{"dipole-moment": 2.144, "electronic-spatial-extent": 1210.1138, "enthalpy": -422.521241, "heat-capacity": 33.585, "homo-energy": -0.24175, "homo-lumo-gap": 0.21697, "internal-energy-298K": -422.522185, "lumo-energy": -0.02478, "polarizability": 77.71, "zpve": 0.154532, "hash": "13166334135579778339630687705696541287695107983781195595845271985464149532386360442399591112072391625737298149208134727482876434603614421566141672826546971", "id": "MD_1316633413557977833963068"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8640163232198605753771436
|
8640163232198605753771436195769867261756193411740302174459964447322826485224505257390579197100468823250596634596087893349609559707190257836909288106328252
| 2025-04-16T20:49:43
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.568315
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2971579028693052840505592
|
2971579028693052840505592684023375510364829330458722420773757769299613596670653569365969952199020012857845826951354397126320704633579289776778961923699565
|
7263830125167212774922796193673230878250226939268956757745147239779131684017355588031605534125368408145136799298784419047597576769248732548451326946328362
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.607278916,
-1.2078146776,
0.203268323
],
[
0.3416923449,
-0.0637255783,
-0.0703603175
],
[
0.0485027121,
0.9988170219,
0.9140781016
],
[
-0.9540942634,
2.0841276655,
0.5355158892
],
[
0.4929599558,
2.4262670713,
0.5990468033
],
[
1.0622764303,
3.2886250784,
1.708272801
],
[
2.5405923175,
3.0492202715,
1.9098818055
],
[
3.4703571033,
4.1320153109,
2.2494854816
],
[
3.4059927622,
3.6136524092,
0.9194696566
],
[
0.300232836,
0.2817591175,
-1.1320925278
],
[
0.0760476933,
0.6772384469,
1.9499360678
],
[
-1.428236294,
2.0106984416,
-0.4377929794
],
[
-1.6084796332,
2.4284876488,
1.3289975141
],
[
0.9973979889,
2.5505224478,
-0.3560557756
],
[
0.9056531934,
4.3465126223,
1.4658637602
],
[
0.5291739016,
3.0889445535,
2.6467799242
],
[
2.813244487,
2.0336236414,
2.2022045851
],
[
3.090114597,
5.14535071,
2.3746570611
],
[
4.3862752512,
3.9103293575,
2.7951655261
]
] |
[
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_0829"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4057/MD_8699695338866173079034057.json
| null |
{"dipole-moment": 3.7641, "electronic-spatial-extent": 1609.287, "enthalpy": -422.519248, "heat-capacity": 32.636, "homo-energy": -0.2479, "homo-lumo-gap": 0.23152, "internal-energy-298K": -422.520193, "lumo-energy": -0.01638, "polarizability": 78.37, "zpve": 0.1553, "hash": "8699695338866173079034057082872621750895224464876666148839584990389615275224061284136071930455600528691755383509069321135469743034391627811426094795440195", "id": "MD_8699695338866173079034057"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8647859503772746704942741
|
8647859503772746704942741683089280124579876580237543325668780456408076962600375681187805734424909050816967492244152237763980673461268536670889066828181251
| 2025-04-16T15:23:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.579308
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1026192858733964688342737
|
10261928587339646883427371543403706199024486621643601862049650582113640657775297062046431090126465720244158362462446395722400957114378195257499577464304496
|
9565944809866370739733922786079139439530893336337398122145042980122228909905017191449557068798005578097775067818792372854899628559976078090274330863982889
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6082466862,
2.6356645386,
-1.9645734631
],
[
1.6028232733,
3.72863652,
-1.653512426
],
[
1.2239722733,
5.1477998835,
-1.6372399967
],
[
1.957930043,
4.597209825,
-2.7322983458
],
[
-0.0055865258,
2.0307766619,
-0.6932660746
],
[
1.0275624293,
1.4894358148,
0.1403352604
],
[
0.7712049415,
0.1173331164,
0.4305967798
],
[
-0.4889037468,
-0.2113383479,
-0.3187234014
],
[
-0.9325829659,
0.8712133023,
-0.945272187
],
[
-0.1884224031,
3.0435762435,
-2.5979238585
],
[
1.1034569244,
1.8374320673,
-2.5301098566
],
[
2.4430466547,
3.421395095,
-1.0322005214
],
[
0.1961801164,
5.4331467729,
-1.8615983282
],
[
1.771689574,
5.8511212579,
-1.011452527
],
[
-0.5182748153,
2.8352914015,
-0.1379173946
],
[
1.6272193461,
-0.4980710598,
0.1134909328
],
[
0.6588611189,
-0.0225705611,
1.5178336597
],
[
-0.9408993456,
-1.195027267,
-0.3151302761
],
[
-1.8206483783,
0.9533238855,
-1.5589465056
]
] |
[
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_0110"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0094/MD_7648853030051127206030094.json
| null |
{"dipole-moment": 2.6571, "electronic-spatial-extent": 1474.1381, "enthalpy": -422.521207, "heat-capacity": 30.863, "homo-energy": -0.23665, "homo-lumo-gap": 0.24858, "internal-energy-298K": -422.522151, "lumo-energy": 0.01193, "polarizability": 77.65, "zpve": 0.156763, "hash": "7648853030051127206030094676305399993764123311383857077634613193888404037986715287430340745044793530797492684889118008956453167303884971757501202825015850", "id": "MD_7648853030051127206030094"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8647313762126178416785187
|
8647313762126178416785187737387343779128630141397401168316505888886002907209210277031679239931178069925927272934326071573983225786893915773629708683066238
| 2025-04-17T18:06:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.64428
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6760247256835959323137398
|
6760247256835959323137398712075477432549950179207728532857550070491864935841928386445178801731396308678580097117186440951388561791510720810513579063978476
|
13350355966705034893312915642842808461982219498207763446663168213887295465846773075429990718932759623576419335329168338357358562525860344039326545456208820
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6799781792,
1.4220442644,
0.016897798
],
[
-0.688629461,
0.0669108096,
0.3613547289
],
[
-0.8214046467,
-0.3042729524,
1.8026165038
],
[
-0.3861480766,
-1.6861482018,
2.2650016903
],
[
-0.9580173162,
-2.6636353735,
1.2108390308
],
[
-2.2382769949,
-1.9884877858,
0.6658258689
],
[
-2.0172777302,
-0.4921954185,
0.8354791824
],
[
-3.19050749,
0.4014980821,
0.9477559749
],
[
-4.3346875307,
0.0072132462,
0.9362522851
],
[
0.1554173849,
1.7987119301,
0.3130262601
],
[
-0.102431415,
-0.5715756226,
-0.3011456319
],
[
-0.8461713288,
0.518180159,
2.5107906583
],
[
0.700683408,
-1.7773236587,
2.3690505446
],
[
-0.8216363947,
-1.8818749054,
3.2514220572
],
[
-0.2326087835,
-2.8067444679,
0.4034739685
],
[
-1.1561143039,
-3.6537663094,
1.6288246281
],
[
-2.4450307679,
-2.2684222883,
-0.3718391202
],
[
-3.1213929565,
-2.263636472,
1.2505688442
],
[
-2.9517294371,
1.4775973148,
1.0598947281
]
] |
[
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_3416"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7864/MD_1809333036279360670707864.json
| null |
{"dipole-moment": 4.339, "electronic-spatial-extent": 1141.4842, "enthalpy": -422.561792, "heat-capacity": 32.286, "homo-energy": -0.23844, "homo-lumo-gap": 0.22689, "internal-energy-298K": -422.562737, "lumo-energy": -0.01155, "polarizability": 76.46, "zpve": 0.157335, "hash": "1809333036279360670707864867603026670260707250406290609019518305963230825538091610749313320130920798462477295157810222720293773526916706408246494299439886", "id": "MD_1809333036279360670707864"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8651461083921325829215369
|
8651461083921325829215369875335996753720768207513909341923212047982215936611150289074081349214312427220957526456873756805477016069710545932907270877946702
| 2025-04-16T18:04:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.401817
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1226936230009677310981012
|
12269362300096773109810128061126901773045948946104770955527797657944716679786371334777958491429397879476276622177977101143233574247760358740679758958325111
|
12509263265578679195595187639993524973955957425323951494519138317700352762736884866932879633747291604968551057829609593680387375934144742939283445710424509
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2722426483,
0.7855756971,
-0.2705867836
],
[
0.6053421883,
-0.6924146012,
-0.1078081326
],
[
1.668078897,
-1.2211877807,
-1.1133318975
],
[
1.7631826137,
-2.6383730922,
-0.8022557879
],
[
2.4035222214,
-2.2349456919,
0.409650528
],
[
2.7994483854,
-0.8802430847,
-0.0703725975
],
[
1.6699288403,
-0.9954500044,
0.9550605354
],
[
1.6748900146,
-0.6166374683,
2.4016629328
],
[
2.9317317843,
-1.0021619953,
2.946361089
],
[
-0.3180752493,
1.1585260673,
0.5730932697
],
[
1.1819276316,
1.3928971812,
-0.3355634977
],
[
-0.3133674505,
0.9543235432,
-1.1808292881
],
[
-0.3065033166,
-1.3014479307,
-0.0732761385
],
[
1.6303914214,
-1.0032030094,
-2.1796116517
],
[
2.9111310528,
-2.9670101052,
1.0212449665
],
[
3.736090813,
-0.341774807,
-0.0930468738
],
[
1.5138228859,
0.4686979321,
2.5115735982
],
[
0.8428042668,
-1.123278784,
2.9194784217
],
[
2.9441990117,
-0.7603737557,
3.8767035375
]
] |
[
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_4957"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9480/MD_2270136215822778894699480.json
| null |
{"dipole-moment": 2.8101, "electronic-spatial-extent": 1097.8588, "enthalpy": -422.479238, "heat-capacity": 32.264, "homo-energy": -0.22165, "homo-lumo-gap": 0.28458, "internal-energy-298K": -422.480182, "lumo-energy": 0.06293, "polarizability": 74.46, "zpve": 0.155953, "hash": "2270136215822778894699480690908259425172053120335546961701427419301548252479697850595454351856143824850955118474930835579618253355881754809677851653690165", "id": "MD_2270136215822778894699480"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2057066706159031325403473
|
2057066706159031325403473097341644015859118546234517746154982557126681585006846811630847128004066184719917247200147278598255167350350907657625526265085425
| 2025-04-16T21:14:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.8207
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1035590722618860270565853
|
10355907226188602705658539503798216161391014421146525106109255445269227647223290271061870197213518774538601483951026965544465455538069231185318568101747433
|
79513001329076169533701293691591613572260359481472528889789235752476248285561179478226367133418944000426904323820565003308146184575931257820627052682739
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.197707258,
1.6689197708,
2.3808072169
],
[
-4.6048103437,
0.8561706701,
1.2278959146
],
[
-3.0771901384,
0.7428224985,
1.3009809001
],
[
-2.6398013765,
0.1610397223,
2.5185689278
],
[
-2.5147848235,
-0.022896846,
0.0799374806
],
[
-1.0644695527,
-0.1195044583,
0.0668167566
],
[
0.1407700247,
-0.1961958405,
0.0434285755
],
[
1.5779417195,
-0.2634913661,
0.0567534551
],
[
2.2438039306,
-0.925084468,
-0.7073006606
],
[
-4.8987585799,
1.2468267505,
3.3435872165
],
[
-4.8470245621,
2.706144875,
2.3505802095
],
[
-6.2902474143,
1.683193852,
2.3323488142
],
[
-5.03088802,
-0.1584153112,
1.2248279471
],
[
-4.8825665036,
1.3052739437,
0.2660900512
],
[
-2.6394389398,
1.7481951127,
1.305598875
],
[
-3.0214662866,
-0.7222551506,
2.582920949
],
[
-2.9467725866,
-1.0341268544,
0.0576200672
],
[
-2.8500339812,
0.4657994164,
-0.8443467849
],
[
2.0512859922,
0.3559073631,
0.8459385486
]
] |
[
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_4778"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4465/MD_1119281878107943026534465.json
| null |
{"dipole-moment": 4.4443, "electronic-spatial-extent": 2181.2288, "enthalpy": -422.523483, "heat-capacity": 36.953, "homo-energy": -0.26164, "homo-lumo-gap": 0.20521999999999999, "internal-energy-298K": -422.524428, "lumo-energy": -0.05642, "polarizability": 84.68, "zpve": 0.153179, "hash": "11192818781079430265344650740675220360107841475086099361990250158458871663902548104656962671095415879179509476097913803468561264553157790303229408636635857", "id": "MD_1119281878107943026534465"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2061097126029671938414665
|
2061097126029671938414665248772836568937098795686971433170015484464426921722485461197514630299774780055644328178956949061434829551496919125658620177675045
| 2025-04-16T17:25:18
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.105957
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7526609547004889129757339
|
7526609547004889129757339620504750364394769792451167659328919239703857274637978505357863887311911897185857117515811995364755562411131677366825616556262398
|
9620757951553941253767804415553125817768752388596127142228475120092537949669256375118650151903590954953587362477637100778853779813282691201815139273172254
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0187817761,
-0.1070829877,
-0.2661549072
],
[
1.4600521262,
0.2067176766,
0.1087473947
],
[
1.5536586983,
1.6017733588,
0.4462336809
],
[
2.4346528242,
1.768952537,
1.5493415889
],
[
3.8985434357,
1.7730303491,
1.0887031071
],
[
4.223301139,
0.3940845908,
0.8686695021
],
[
3.4099727187,
-0.373925194,
1.7240334546
],
[
1.9560293324,
-0.5517638608,
1.3377849924
],
[
2.3605792266,
0.472498208,
2.3745246322
],
[
-0.6438069753,
0.0377725718,
0.592717552
],
[
-0.3118587179,
0.5554833516,
-1.0707170432
],
[
-0.073955512,
-1.1412164778,
-0.6132334515
],
[
2.1210883413,
0.0088063599,
-0.7467304626
],
[
2.1470634111,
2.6768347367,
2.0840531095
],
[
4.0416888032,
2.3163735274,
0.1518197174
],
[
4.5521553926,
2.1989834996,
1.8657316363
],
[
3.9398524164,
-1.169777034,
2.2362733989
],
[
1.4517847009,
-1.4681066161,
1.624011401
],
[
2.0832840824,
0.4536024831,
3.4197427167
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4284"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7674/MD_9818955402315748698107674.json
| null |
{"dipole-moment": 1.6484, "electronic-spatial-extent": 987.4109, "enthalpy": -422.544707, "heat-capacity": 28.821, "homo-energy": -0.23492, "homo-lumo-gap": 0.31883, "internal-energy-298K": -422.545651, "lumo-energy": 0.08391, "polarizability": 73.63, "zpve": 0.159069, "hash": "9818955402315748698107674763832005305494860718628390265600910353585992284964207805827880231168937567660692765187464818101174680009044218712650491359489125", "id": "MD_9818955402315748698107674"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2062269648217863858975739
|
2062269648217863858975739588743712002710669591076002075445722186328904419193262761416507819299647251809524618304449541260624497760016407285257348956946540
| 2025-04-16T20:17:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.512749
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6145582716861130491607055
|
6145582716861130491607055053819714477140618638687681315969106589579765570689546435372353566346446331680166393186423947789859332677943429878672811604498993
|
9076643753313027680694726293490405751781083761815964664313170570798619905224170062546987074496748573614892384408925485199087006119179422050325491770558589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6393761638,
0.1314366451,
-0.9579981988
],
[
0.323230402,
-0.1471999268,
0.1704344899
],
[
-0.3782070584,
0.7879312568,
1.1094500437
],
[
-0.9871092009,
2.0513351402,
0.5397721484
],
[
-2.1132890085,
1.785277254,
-0.441074499
],
[
-3.4883480136,
1.4330989682,
0.0679381932
],
[
-3.2419193336,
2.7751809745,
-0.575788497
],
[
0.0713565663,
0.7115533627,
2.5197152711
],
[
-1.1310102126,
0.0820592255,
2.1146991684
],
[
0.5308442754,
-1.1441026607,
0.6196494447
],
[
-1.3568292017,
2.6595699914,
1.3727769934
],
[
-0.1903363588,
2.6214352643,
0.0473679214
],
[
-1.7950422232,
1.2943389229,
-1.3547560582
],
[
-4.0671361276,
0.6971744348,
-0.4789001558
],
[
-3.6322363368,
1.4006482249,
1.1422401074
],
[
-3.6488299265,
2.9579385196,
-1.5640588603
],
[
-3.2286718762,
3.6513691126,
0.064932384
],
[
0.8813749585,
0.0414560109,
2.8067793084
],
[
-0.0377036177,
1.6039017791,
3.1345209249
]
] |
[
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_0789"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3495/MD_1414113659748871372533495.json
| null |
{"dipole-moment": 2.087, "electronic-spatial-extent": 1282.155, "enthalpy": -422.517911, "heat-capacity": 33.049, "homo-energy": -0.25659, "homo-lumo-gap": 0.21921999999999997, "internal-energy-298K": -422.518855, "lumo-energy": -0.03737, "polarizability": 76.18, "zpve": 0.155037, "hash": "1414113659748871372533495028984731349593773324517037465943185815820612243108150541129465852634177204001702564404439307465169079565081699929742159000043829", "id": "MD_1414113659748871372533495"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2049914650353537733529627
|
204991465035353773352962713732030603875366941196781796425567943421649703887406834140410668555423057835761896403511750912490592070822939504687543703688319
| 2025-04-16T21:38:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.930262
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1329245515871658253171475
|
13292455158716582531714754915944396212546770104197728803644319186507024809180955638221265096016191661087474959665897788813336485994085400331266240233000301
|
6741676730128188215149101485793820457534259341370928739469722107372380382070097515982432142951276795529424836638100855368375289955522310233115002386414246
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1724574756,
-0.0014230534,
0.2586669333
],
[
1.0269421269,
0.0141419364,
0.1770062215
],
[
2.4847364482,
0.0038111864,
0.0922852072
],
[
3.0438311775,
1.4371850437,
-0.1050060511
],
[
2.537892236,
2.3800648334,
0.8149571914
],
[
3.1603719273,
2.3898618006,
2.0831734472
],
[
3.0428088498,
1.0732934847,
2.8434358014
],
[
3.8252600382,
0.0634817327,
2.2218173234
],
[
3.1402292443,
-0.7542685808,
1.3002558483
],
[
-1.2322517076,
-0.004882167,
0.3233874261
],
[
2.7612373075,
-0.5513488221,
-0.8150868206
],
[
4.1425654967,
1.401550984,
-0.0751001278
],
[
2.7335355628,
1.7917973315,
-1.092215663
],
[
4.2302207558,
2.6361928271,
1.9851646713
],
[
2.6734327795,
3.1913664924,
2.6495870918
],
[
3.4417912199,
1.2092139757,
3.8562681754
],
[
1.9909041767,
0.7668721758,
2.9243588874
],
[
3.9015216069,
-1.4409292296,
0.9194327942
],
[
2.3685728593,
-1.3503496616,
1.8066276525
]
] |
[
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_0082"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9260/MD_8035639416798143601969260.json
| null |
{"dipole-moment": 0.5264, "electronic-spatial-extent": 1103.6752, "enthalpy": -422.497717, "heat-capacity": 32.517, "homo-energy": -0.24559, "homo-lumo-gap": 0.29346, "internal-energy-298K": -422.498661, "lumo-energy": 0.04787, "polarizability": 77.0, "zpve": 0.157219, "hash": "8035639416798143601969260229048247560324649025194106516800117293995960888980836481511824858776368353716746945787436965427522967066460810458167184447696724", "id": "MD_8035639416798143601969260"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2053698912833081734576759
|
205369891283308173457675976546330963550989474906042295849510322453748209149517969528882722588665103844938683654073814197641056232731773772217201945750978
| 2025-04-16T21:27:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.524532
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1564865820591085211739861
|
1564865820591085211739861638685055206112893809621206660684330858622512619579942583699058563069274475769829028350383128973282873697401273451206525956645708
|
1367012587705010749532137695516972033571980161624787530298632048749303889192174549344237148461266105931003870172306800209104841872382268964817141633566314
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1042042336,
-0.1046317997,
-0.0054433518
],
[
1.5838554712,
0.1690174659,
0.1663002959
],
[
2.0152839477,
1.6726196593,
0.0078950968
],
[
2.9875851514,
1.260699087,
-1.0948353102
],
[
3.880096907,
0.1654305927,
-0.5882749443
],
[
4.1912515044,
0.0649325015,
0.7806404502
],
[
3.3221584449,
-0.8439515516,
1.418216083
],
[
1.9842142594,
-0.4112052723,
1.4115785765
],
[
2.4949154333,
-0.1969398622,
-1.0267147827
],
[
-0.4540666614,
0.3086842713,
0.8402095914
],
[
-0.27030922,
0.348748688,
-0.9277718257
],
[
-0.0830210294,
-1.1822711848,
-0.0445819975
],
[
1.1921828955,
2.289933677,
-0.3592418639
],
[
2.4529972409,
2.1292068725,
0.8982167064
],
[
3.2515778787,
1.8413675577,
-1.9698605941
],
[
4.7022840885,
-0.1278127386,
-1.2357153602
],
[
3.403697773,
-1.8287390745,
0.9288021039
],
[
3.6332675219,
-0.915833512,
2.4627269744
],
[
2.2725188394,
-0.9139408273,
-1.807996488
]
] |
[
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_2150"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6639/MD_1065789493107349410266639.json
| null |
{"dipole-moment": 1.7822, "electronic-spatial-extent": 941.7794, "enthalpy": -422.523601, "heat-capacity": 29.765, "homo-energy": -0.24622, "homo-lumo-gap": 0.33636, "internal-energy-298K": -422.524546, "lumo-energy": 0.09014, "polarizability": 73.59, "zpve": 0.1584, "hash": "106578949310734941026663950208661692929462425517346404020824185062109916158923171039098593178016386807052694790233929316187175297465554725966447154905497", "id": "MD_1065789493107349410266639"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2055619903061042197883240
|
2055619903061042197883240211332692175674918367394296409115092896432655256254265765608094953883164882727371362091529861067155977332847312498659105204479938
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.53177
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1094852087855009895583568
|
10948520878550098955835688469795640674307991078518061156000100922012750392190582614582321154348274750050303359970279346755266652747861646851188933976875056
|
5262096197463732656513123038177667142555523417717102111167817128168791646331434188333765047823900944350079628010058595642124232505437995227059299534254859
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5166151863,
0.1092159113,
0.7496219698
],
[
-0.8409186431,
0.4233874302,
0.9433766834
],
[
-1.2970947041,
0.3854872872,
2.4166576921
],
[
-2.6434521151,
1.1641469214,
2.3316672047
],
[
-1.7025376589,
2.3683758593,
2.0127760938
],
[
-0.6879864314,
1.6971483735,
2.9906601566
],
[
-1.1338374273,
1.9259990541,
0.6807418017
],
[
-1.3152586331,
2.5333142832,
-0.6338957884
],
[
-0.0666444895,
2.6661344096,
0.0773800958
],
[
0.9115491805,
0.8815395847,
0.3198468973
],
[
-1.465690115,
-0.2332366627,
0.3209869791
],
[
-1.2075587516,
-0.5715191814,
2.9287957582
],
[
-3.3742889646,
0.8630180264,
1.5739248049
],
[
-3.1306621821,
1.2674449532,
3.3030009033
],
[
-2.0148985324,
3.4082287736,
2.104584949
],
[
0.3768529304,
1.876643073,
2.8298026156
],
[
-0.9535506343,
1.8603847842,
4.036959415
],
[
-1.2743402249,
1.9134565559,
-1.5286913492
],
[
-1.8796606599,
3.4590217731,
-0.7375000427
]
] |
[
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_2983"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6322/MD_4270861991565462330446322.json
| null |
{"dipole-moment": 2.4263, "electronic-spatial-extent": 973.3212, "enthalpy": -422.523524, "heat-capacity": 29.914, "homo-energy": -0.25862, "homo-lumo-gap": 0.34096000000000004, "internal-energy-298K": -422.524468, "lumo-energy": 0.08234, "polarizability": 74.29, "zpve": 0.15868, "hash": "427086199156546233044632228151919691602324620626568320240284804192954277404849851126389631547472320585597118765148472742771769042052752105368753953200771", "id": "MD_4270861991565462330446322"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2042337076847326358413042
|
2042337076847326358413042012531231718452640771135336318530025518492526314543550936517576708179704544275990357774660912390783922602723485967949770589809406
| 2025-04-16T18:49:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.691746
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3687565313240938920259605
|
368756531324093892025960541420130413833311796884379487847854518786963457444240591956161769209950194736145865688071681776423492927114445495752367236784530
|
8767021178890562384260412739262464804664257837444394950362812391274163218252059109402395807208670824674862239160399234866701343448938989786747388182217500
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6844477535,
0.5058296869,
0.2646337098
],
[
0.3046570559,
0.4315872403,
-0.0597936088
],
[
0.0542281443,
0.4350734749,
-1.5491322224
],
[
-1.207204873,
-0.1808984249,
-2.1030461906
],
[
-1.7225259915,
0.3510721222,
-3.4429509901
],
[
-0.6360053611,
-0.0347605166,
-4.4411297116
],
[
-0.4920808023,
-1.4493976863,
-4.6120317051
],
[
0.447445848,
-0.7674299098,
-3.7679224191
],
[
0.1252546423,
-0.8752222147,
-2.3083317547
],
[
2.1239395035,
-0.2204848678,
-0.1901612502
],
[
-0.1675370162,
-0.4570704861,
0.3914120811
],
[
-0.1533172781,
1.3109317611,
0.4058889091
],
[
0.439022056,
1.3152439551,
-2.060776865
],
[
-1.9221355447,
-0.5894835443,
-1.3977664066
],
[
-2.6750866822,
-0.1125234338,
-3.7200717796
],
[
-1.8750242117,
1.4367003403,
-3.4303489454
],
[
-0.4724083923,
0.5585297318,
-5.3373770173
],
[
1.4750900331,
-0.7628568535,
-4.1247998198
],
[
0.3699093467,
-1.789006335,
-1.7746632639
]
] |
[
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_5583"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1846/MD_9846577928776384292681846.json
| null |
{"dipole-moment": 0.594, "electronic-spatial-extent": 1293.5741, "enthalpy": -422.527491, "heat-capacity": 30.72, "homo-energy": -0.26137, "homo-lumo-gap": 0.33773, "internal-energy-298K": -422.528436, "lumo-energy": 0.07636, "polarizability": 74.47, "zpve": 0.158121, "hash": "9846577928776384292681846503880687272827626211917821260219699796309978226397050408436052872284010038048967932142682403334241819656286396134251623708666170", "id": "MD_9846577928776384292681846"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2043552318335228192008131
|
2043552318335228192008131867297184615678439391422767959900179608313218786417270888826831128719134305716525609223529951863780666613599232165250477282288668
| 2025-04-16T17:31:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.537584
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1792067827916170127915748
|
1792067827916170127915748640655621468969527892763378132676470584641841645020583455425733652439482679681766373126895050879544584891492978148264023477972992
|
2268668003469675214206877222786440231901575100443791895972772471893001835580061718666116303105255463519188787739121814086549605585412443737858650367967682
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8287973805,
1.23380018,
0.0979815669
],
[
1.1715330906,
-0.2586014218,
0.051783014
],
[
1.9074051108,
-0.6597798917,
-1.1993188569
],
[
1.8490748401,
-2.0256246539,
-1.7896384689
],
[
1.2779472115,
-0.825812528,
-2.5692077212
],
[
2.2251070954,
-0.1815916458,
-3.5194547929
],
[
2.0556602271,
0.0782905165,
-4.6834864633
],
[
3.4789360711,
0.174326459,
-2.7024770598
],
[
3.1534848412,
0.0051383707,
-1.3321086694
],
[
0.3311612777,
1.4901165112,
1.037535028
],
[
1.7361694463,
1.8372150527,
0.0149408599
],
[
0.1611232084,
1.5121252101,
-0.7240969867
],
[
1.7974336575,
-0.5250769478,
0.9126350383
],
[
0.2624524897,
-0.8656701278,
0.1280600702
],
[
2.7635015307,
-2.4889316362,
-2.1446098769
],
[
1.1063492284,
-2.7182669685,
-1.4095950446
],
[
0.2160028449,
-0.7802867236,
-2.7723412264
],
[
4.3187449606,
-0.4700652139,
-2.9998898621
],
[
3.7687922074,
1.2133878989,
-2.8903982484
]
] |
[
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_5071"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0065/MD_2145544254357208269870065.json
| null |
{"dipole-moment": 2.5122, "electronic-spatial-extent": 1157.4225, "enthalpy": -422.557099, "heat-capacity": 32.469, "homo-energy": -0.23586, "homo-lumo-gap": 0.21625, "internal-energy-298K": -422.558043, "lumo-energy": -0.01961, "polarizability": 75.84, "zpve": 0.156071, "hash": "214554425435720826987006585034793251677051570293415684601522164417764897870993999662906445347975772968595666332932569464669923196218865520504763956919038", "id": "MD_2145544254357208269870065"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2047679297258833195208848
|
2047679297258833195208848199151213681545348395119236438731007437486650412770873142398063584479376809076960521807219368474124015628906286306694862101177686
| 2025-04-16T17:26:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.301752
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4400888006214775033389792
|
4400888006214775033389792643679166057916920104868192598656684516889723352901129377481882067744329290475966333828308892157223468705654902352333729762118315
|
5760206139613644285181894801321836559314934697665056038432693133216005226494967789057004756735459705183540689622017149706518781009965580547658310730075662
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0085225334,
1.5810366575,
0.0511779795
],
[
0.0219596633,
0.0506152995,
0.0422682898
],
[
-1.3890093309,
-0.5744497785,
0.1573318795
],
[
-2.6240527804,
0.225448199,
0.1314194242
],
[
-2.9954797144,
-0.2624874773,
1.4597343519
],
[
-1.5834985719,
-0.7602257885,
1.6237004144
],
[
-0.4596686944,
-0.6720360164,
2.3201888828
],
[
0.7086569886,
-0.5437258283,
1.330011615
],
[
1.7307987419,
0.3294488387,
1.7826345757
],
[
1.0066309427,
1.9812502751,
0.0512085836
],
[
-0.5380627805,
1.9492097972,
-0.8314300333
],
[
-0.5255711336,
1.9639939151,
0.9345447755
],
[
0.5433072293,
-0.294462467,
-0.8566567866
],
[
-1.5186505517,
-1.4479256567,
-0.4951243193
],
[
-3.3235959679,
0.5381274931,
2.1311525152
],
[
-3.778066571,
-1.0292140544,
1.389247079
],
[
-0.3269165786,
-0.5770261961,
3.3915644049
],
[
1.1459172167,
-1.5265653368,
1.0906998123
],
[
2.2844575461,
-0.1519748951,
2.4041106059
]
] |
[
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_3445"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1275/MD_7082827705634729225111275.json
| null |
{"dipole-moment": 2.5142, "electronic-spatial-extent": 1089.0581, "enthalpy": -422.512678, "heat-capacity": 32.19, "homo-energy": -0.24082, "homo-lumo-gap": 0.24465, "internal-energy-298K": -422.513622, "lumo-energy": 0.00383, "polarizability": 77.13, "zpve": 0.156962, "hash": "7082827705634729225111275137720221271378984506622607061468167451653866051532659673061381606565279155126739771030785234140190453023237045460343829026369551", "id": "MD_7082827705634729225111275"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2051686448427619108974940
|
2051686448427619108974940697151255830618237788992813214782833206896660185799160774892616211948649570787475019927343468520290917009257526099293285029846896
| 2025-04-16T18:49:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.47517
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1199861771711485463426496
|
11998617717114854634264969984105457640437812011998050195352661252081325896876280288980377517529642374337723308640522768507863207414598439962141744961972595
|
623183433918437899924167435865174582379654796119051221349418712488995919331595712012175411586956034960863041623940231845541340088051673843102352136813090
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2819094788,
0.038580233,
-0.3735268263
],
[
0.9947031447,
-0.2177938448,
0.9375484186
],
[
2.442323936,
-0.1879072454,
0.7891696918
],
[
2.5802946848,
0.8469274782,
1.7842203365
],
[
3.0888878729,
0.3335043713,
3.1154433259
],
[
2.8865322435,
1.24828497,
4.3100169894
],
[
1.8805627459,
0.175461823,
3.9884735196
],
[
0.7140041799,
0.5981584508,
3.3119625397
],
[
1.0489094994,
0.9335093917,
1.9761703884
],
[
0.53813604,
-0.7345752738,
-1.1042981328
],
[
-0.8035727769,
0.0263886791,
-0.2258982819
],
[
0.5674192921,
1.009268367,
-0.7916386478
],
[
0.6656142497,
-1.1618185419,
1.3902259507
],
[
3.1286918079,
1.7111608106,
1.3938375122
],
[
3.9047517654,
-0.3793321496,
3.1067549338
],
[
3.5429562111,
1.1058227655,
5.1618475277
],
[
2.5867426541,
2.2768771764,
4.1338238924
],
[
1.7109767904,
-0.6663428145,
4.6494277456
],
[
0.5258951402,
1.8492651634,
1.6928524266
]
] |
[
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_4077"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8297/MD_9433744556241816576218297.json
| null |
{"dipole-moment": 0.6261, "electronic-spatial-extent": 1111.6104, "enthalpy": -422.52008, "heat-capacity": 29.993, "homo-energy": -0.23322, "homo-lumo-gap": 0.31107, "internal-energy-298K": -422.521024, "lumo-energy": 0.07785, "polarizability": 74.48, "zpve": 0.157525, "hash": "9433744556241816576218297195249249200348083060045129843872854262602160505522022114288648786274530092269137207369524356841647904339645888798942709487707667", "id": "MD_9433744556241816576218297"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2051952058468352528610342
|
2051952058468352528610342496285103044475866530527829163609722950850585763432130271556837582899816746078460306503316438940441929112061143440332945083749033
| 2025-04-16T20:46:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.532605
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1117879632674719088232735
|
11178796326747190882327359155768582916823394505329979556973354169093052081162631539409287069710160975443299246128956189079466730638063312336186857529600765
|
12361088729371592408535199740113924879432033591804692811060686230864806919010432982420427120711549203636170600411260797808044370302032821420411137537957359
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0452862849,
3.5163766022,
0.0071683319
],
[
2.2059317707,
2.564110611,
-0.1726742597
],
[
3.3486689644,
2.8061484941,
0.1280808127
],
[
1.7670167903,
1.4106052226,
-0.7178206115
],
[
2.6945725423,
0.30795303,
-1.0000115712
],
[
3.3315428567,
-0.2076026982,
0.3012399252
],
[
3.7460830132,
0.7392338541,
-2.0359201442
],
[
1.832695697,
-0.7313035912,
-1.5739089121
],
[
1.1670690034,
-1.6109882671,
-2.0483542219
],
[
1.4054224195,
4.445162285,
0.4479229777
],
[
0.5726206372,
3.7173646121,
-0.9582143995
],
[
0.2862469331,
3.0643881238,
0.6516261797
],
[
3.9089224257,
-1.1103354696,
0.0857269537
],
[
3.9885337231,
0.5505988699,
0.7262340452
],
[
2.5522686085,
-0.4637334438,
1.0231757864
],
[
4.4034591972,
1.4983170146,
-1.6131007727
],
[
4.3376450381,
-0.1311078957,
-2.3313842464
],
[
3.2528109443,
1.1363476688,
-2.9264514907
],
[
0.5705808205,
-2.3836265925,
-2.4671688427
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1150"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1981/MD_1034243818615748607041981.json
| null |
{"dipole-moment": 1.4033, "electronic-spatial-extent": 1275.304, "enthalpy": -422.552457, "heat-capacity": 38.388, "homo-energy": -0.26536, "homo-lumo-gap": 0.27742, "internal-energy-298K": -422.553401, "lumo-energy": 0.01206, "polarizability": 78.42, "zpve": 0.151789, "hash": "10342438186157486070419817271217159427915963260277022814920305041448027263356819538218115239405662293895851479094725768370574147591982534915910621924189252", "id": "MD_1034243818615748607041981"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8665290300257521617843022
|
8665290300257521617843022213940720672315863205091410460902515013347177647406202276902766497574367321759535032611308278659051805179440851738229934034665782
| 2025-04-16T20:33:21
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.872193
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8613658999261951053687928
|
8613658999261951053687928415710407561506409651727853155328371685776761214180157526709162482993147802587322094335259491677317668332873627257433774397784623
|
2411029857750703376787401528266174298338454721197485479342638348725465662229240893107404255644616889518064905393975849137569934249826758876861985871738897
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5847901165,
1.1536733662,
0.1300878242
],
[
0.2275488397,
-0.1421425207,
0.5971529232
],
[
-1.0697531475,
-0.1700869588,
1.3473823785
],
[
-1.3188983581,
0.2733849331,
2.7964954434
],
[
-2.6612068162,
-0.4898427768,
2.686604034
],
[
-2.0481421849,
-1.3162192966,
1.4771728925
],
[
-2.4206710798,
-0.1151263054,
0.6231169782
],
[
-3.472558556,
0.3285657439,
1.6389137675
],
[
-4.7688831894,
-0.1607391071,
1.379578817
],
[
0.6684944299,
1.7281696261,
0.8977513878
],
[
0.1539517359,
-0.7684104888,
-0.2990768181
],
[
1.0265213288,
-0.5685305732,
1.2256868305
],
[
-0.616865142,
-0.214706646,
3.4802503056
],
[
-1.3714317826,
1.3448446031,
3.0283938738
],
[
-3.1684824848,
-0.8941603997,
3.5603207935
],
[
-1.940082035,
-2.3682403918,
1.2547474476
],
[
-2.4680443696,
-0.0430073988,
-0.4566576202
],
[
-3.5957640544,
1.3986992414,
1.8375303965
],
[
-4.6792371407,
-1.0752757702,
1.0850866743
]
] |
[
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_5207"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6225/MD_1124132921168233846166225.json
| null |
{"dipole-moment": 2.0366, "electronic-spatial-extent": 1202.7198, "enthalpy": -422.496675, "heat-capacity": 32.304, "homo-energy": -0.24509, "homo-lumo-gap": 0.30695, "internal-energy-298K": -422.497619, "lumo-energy": 0.06186, "polarizability": 74.82, "zpve": 0.156942, "hash": "11241329211682338461662254013030965899483410637673814935545988874118273922631704526208330768183763069487105545349108613319106527991478029838012007101367765", "id": "MD_1124132921168233846166225"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8667035049607437446331889
|
8667035049607437446331889293422422009571002231286454145570875360682291313295417023216934056229940445757590229598310368075178048403461179932699489897740921
| 2025-04-16T17:11:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.855232
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1201433149814925132303603
|
12014331498149251323036038789884174849778995546803971954746252494746981292133290069736253907550243217674170005721788562293933481154005671277260754629684646
|
11126696885067112053748501535480247289991333190882319517645307155497543921598086817990150730408308461868989697101252522998096674279413975970342262557191571
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1036542985,
-0.2146372454,
0.0568217385
],
[
1.3963760489,
-0.0672232899,
0.0166446532
],
[
2.0597916587,
-0.4229960597,
1.2029227553
],
[
2.1755340301,
-0.3025838302,
-1.2620073721
],
[
1.454064084,
-0.5634448863,
-2.4307698953
],
[
1.4492202083,
0.4929926623,
-3.3871507815
],
[
1.1057510213,
1.8332194003,
-2.7863829636
],
[
1.3783397101,
2.0955029066,
-1.5088709317
],
[
2.0886461621,
1.0920223855,
-0.6809577717
],
[
-0.5205796737,
0.380962646,
0.8749661674
],
[
-0.5603201553,
0.1004701477,
-0.8816595206
],
[
-0.3781192651,
-1.2634054554,
0.2252061356
],
[
1.9155222127,
-1.3655970538,
1.3473198822
],
[
3.1162504971,
-0.845393031,
-1.1790554404
],
[
2.4221724307,
0.5463957777,
-3.9051846337
],
[
0.7048003804,
0.20331758,
-4.1358485646
],
[
0.6312435853,
2.5653480119,
-3.4329344376
],
[
1.1162212449,
3.0488829145,
-1.0587449659
],
[
2.9671081481,
1.4453720392,
-0.1481372635
]
] |
[
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_1488"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0392/MD_7981602879120294502940392.json
| null |
{"dipole-moment": 0.6565, "electronic-spatial-extent": 1088.5176, "enthalpy": -422.532906, "heat-capacity": 33.055, "homo-energy": -0.22851, "homo-lumo-gap": 0.23992, "internal-energy-298K": -422.53385, "lumo-energy": 0.01141, "polarizability": 77.21, "zpve": 0.156343, "hash": "7981602879120294502940392619731195300912430698091566286125333112631757978911117994134549788485220024659694461547366675116743943517094037709418532865632254", "id": "MD_7981602879120294502940392"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8658293067526603515681986
|
8658293067526603515681986112803485015576551014874213057571304757605676168212523421797044572591424759283592826560045432894584339771988219752657428707444628
| 2025-04-16T15:43:53
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.554474
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4381100483191927137129696
|
4381100483191927137129696881202140398330492149685838145454218959525139033907353875107306549625745205176956815556394591479921560478535594498152965246922866
|
7112747743193949167866289995007742385517670380277171215359088497566722104870416958045588073787408500551719188683977838156491504565634959276536250171786252
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.854201123,
-1.2643775304,
2.5003390011
],
[
-1.7033377517,
-1.3969628698,
1.3736697029
],
[
-2.6853031976,
-0.1902819177,
1.3338684366
],
[
-2.3513111731,
0.5005751004,
-0.0062476299
],
[
-2.0681742935,
-0.7276882088,
-0.907967393
],
[
-0.9616811959,
-1.3026666389,
0.0031092886
],
[
-0.0297342143,
-0.0971706643,
0.1338830612
],
[
1.1687325138,
-0.1103248233,
0.2339876738
],
[
-0.948748388,
1.1364195097,
0.0995581808
],
[
-0.1173114316,
-1.8774631243,
2.4040259641
],
[
-2.2513906185,
-2.3490463534,
1.4163476137
],
[
-3.7247250677,
-0.5286698093,
1.3525031891
],
[
-2.5221583496,
0.4499599329,
2.204129234
],
[
-3.1230508041,
1.184236792,
-0.362569457
],
[
-2.9299703318,
-1.3945979507,
-1.0061340299
],
[
-1.7105991007,
-0.4679901418,
-1.9091371334
],
[
-0.452251163,
-2.2166121304,
-0.3031571256
],
[
-0.7940079739,
1.7611346154,
0.9835685572
],
[
-0.7047605259,
1.7408192226,
-0.7819345241
]
] |
[
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_4158"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4399/MD_9628021525553069747954399.json
| null |
{"dipole-moment": 2.9346, "electronic-spatial-extent": 971.7072, "enthalpy": -422.597089, "heat-capacity": 30.299, "homo-energy": -0.23247, "homo-lumo-gap": 0.22258, "internal-energy-298K": -422.598033, "lumo-energy": -0.00989, "polarizability": 73.72, "zpve": 0.159068, "hash": "9628021525553069747954399622681146269702818860922614258505478556476361247318779161185242073312341533478497445864229650809572435495630563670119911688602973", "id": "MD_9628021525553069747954399"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8658720384738331554604229
|
8658720384738331554604229574564262041354308326401574960775714089353431742531785549872019786025736523610498602647840806309177650893715765595519167776405625
| 2025-04-16T21:43:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.115454
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2686824883642768080799136
|
2686824883642768080799136057563129386425628365814782429662284032823976572513447190009614078163063940265876940205753318257913803273037987999695274835191738
|
3373565333999523762417608583400178073772788525604935358857343711961188240100423740246744210045855297826287740451646102872718376932065113007996137975985356
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.933193975,
2.806866594,
-0.8530146114
],
[
0.1133271872,
2.1725109831,
-1.7275519015
],
[
1.4664916846,
2.1908231003,
-1.3423942432
],
[
1.8359821229,
1.2975302101,
-0.3076895579
],
[
1.1343434314,
-0.0566954535,
-0.4431660055
],
[
-0.2444401499,
0.3810915721,
0.0933762074
],
[
0.2132745669,
1.125330016,
1.3508567213
],
[
1.4351465789,
1.7758594921,
0.9701248496
],
[
-0.8565684453,
1.2936546512,
-0.9784288723
],
[
-0.5777529088,
3.2753094209,
0.0567946871
],
[
-1.7679221917,
3.3109085302,
-1.3280397032
],
[
0.0264008401,
2.2668519521,
-2.8049741379
],
[
2.9265527068,
1.2796625941,
-0.3288059434
],
[
1.1178645466,
-0.4244240698,
-1.4702304199
],
[
1.6136135715,
-0.7970383692,
0.2041386304
],
[
-0.9154732016,
-0.4451801296,
0.3354588719
],
[
-0.5013003528,
1.8740916527,
1.7038931197
],
[
0.4120877537,
0.4228405351,
2.1717913722
],
[
-1.6331253057,
0.8236384081,
-1.5738495735
]
] |
[
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_0213"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5695/MD_1253874833545503634545695.json
| null |
{"dipole-moment": 2.5394, "electronic-spatial-extent": 889.7095, "enthalpy": -422.5466, "heat-capacity": 27.645, "homo-energy": -0.23754, "homo-lumo-gap": 0.31614, "internal-energy-298K": -422.547544, "lumo-energy": 0.0786, "polarizability": 72.47, "zpve": 0.160824, "hash": "12538748335455036345456959235064939043762001378760447344154728360675254377908900226490248648951744869656545908647438486409121319728765109739427394101607159", "id": "MD_1253874833545503634545695"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8655115226081522028917079
|
8655115226081522028917079572632577621119415553822219126778828381495433417481705251834765775089034232105830934139868525619901914163566667857480823493416240
| 2025-04-16T18:01:36
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.205206
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1186641061457372713442355
|
11866410614573727134423554515373825542156144001485429058720213825832885847248216938750869231563501234563963515043587330996697881428619340566645219142082377
|
6779948875367076246754828849140871307717259483357351286592576290394116915245575330540140127636684684172638289665633218543536889980707805457754668186518079
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5069893308,
-0.01502221,
0.1903345653
],
[
0.0547780388,
-0.0288063399,
0.0778337168
],
[
-1.144310608,
-0.0726017673,
-0.0365634546
],
[
-2.6036174294,
-0.045533174,
-0.1301124292
],
[
-3.1395125341,
1.3738618921,
-0.0167110775
],
[
-2.6860757433,
2.0726802585,
1.1182274526
],
[
-4.5492112059,
1.7055711206,
-0.4235938237
],
[
-3.3736563433,
2.2441738771,
-1.2261022834
],
[
-3.0308161145,
3.5890419493,
-1.1394051216
],
[
1.8286563162,
-0.0993431049,
1.2340555894
],
[
1.9509671587,
-0.8505294506,
-0.3617031938
],
[
1.9294794968,
0.9106345078,
-0.2152512329
],
[
-2.9357560668,
-0.4822710241,
-1.0794194682
],
[
-3.0384502734,
-0.6614051309,
0.6688031019
],
[
-1.7309549071,
1.9201620979,
1.164519126
],
[
-5.1653679218,
0.9180076196,
-0.8456570138
],
[
-5.075611648,
2.4193838841,
0.2009857359
],
[
-3.1940558029,
1.840907916,
-2.2185360602
],
[
-2.7616986127,
3.7281966986,
-0.2195838891
]
] |
[
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_1043"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2712/MD_4558842669322529151692712.json
| null |
{"dipole-moment": 2.6017, "electronic-spatial-extent": 1551.2248, "enthalpy": -422.503655, "heat-capacity": 36.905, "homo-energy": -0.22851, "homo-lumo-gap": 0.26971999999999996, "internal-energy-298K": -422.5046, "lumo-energy": 0.04121, "polarizability": 80.5, "zpve": 0.153889, "hash": "4558842669322529151692712546994319724197634825445168975604580766071685570622214597741248374060837708745238020719382001665296197347552674022852302338317079", "id": "MD_4558842669322529151692712"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8661126561956936422226422
|
8661126561956936422226422182548999139711858936085722951853329116168723721623372028217466474377132056297886025819937553198114000359971076670058648435880452
| 2025-04-16T18:28:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.085821
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4515789200210837678147729
|
4515789200210837678147729654781260384667302001590119734659930374282213854986344101560734787929320995152966711279430709451886620633982017156226531675787592
|
7338558907584163878196948925717559195400555257584962431966853119964392159027244631960472831919255328017700678787392538109351116878015021031030496012567488
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1447854043,
-0.0219228421,
-0.0484788954
],
[
1.3540009343,
-0.0861203153,
-0.0735335039
],
[
2.1052392588,
-1.2003514374,
0.6896903991
],
[
3.5420196637,
-0.7955773632,
0.2487088447
],
[
3.8444234373,
-1.5317533441,
-1.0576039063
],
[
2.7890713816,
-1.100803917,
-1.9453387932
],
[
2.2471521841,
0.0608471404,
-1.3680663131
],
[
3.1756722105,
0.6330605469,
-0.2892237139
],
[
2.0357910311,
1.1018641218,
0.456157078
],
[
-0.5148838457,
0.0226834139,
0.981418981
],
[
-0.5060949732,
0.8616996596,
-0.5821702356
],
[
-0.5670601786,
-0.9127626697,
-0.5244064789
],
[
1.9362151204,
-1.094666516,
1.7635608217
],
[
1.8338610303,
-2.2116853476,
0.3754538768
],
[
4.3208785257,
-0.8588812431,
1.0074599532
],
[
4.8210643068,
-1.258007019,
-1.4837529937
],
[
3.8011945132,
-2.6210937844,
-0.9619959088
],
[
1.8518463497,
0.7366664442,
-2.1256147803
],
[
3.9610982943,
1.3708905221,
-0.4458691914
]
] |
[
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_2169"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4541/MD_7337095216419886418104541.json
| null |
{"dipole-moment": 1.0282, "electronic-spatial-extent": 938.2261, "enthalpy": -422.54466, "heat-capacity": 28.852, "homo-energy": -0.24189, "homo-lumo-gap": 0.32652, "internal-energy-298K": -422.545604, "lumo-energy": 0.08463, "polarizability": 73.33, "zpve": 0.159039, "hash": "7337095216419886418104541264728359280465671218441415217454120383320361882242735191940645744954653095529166208594924389014343932367328666861375715845531087", "id": "MD_7337095216419886418104541"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8650274801445017390734588
|
8650274801445017390734588061029807175980735465135509675501078524477727117516326136377850564307016591794536629593880018755480374057363544749375313805520454
| 2025-04-16T21:13:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.791484
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1727846708926745981919516
|
1727846708926745981919516472295667502503752413976792784561131815149341199388002142937802660728436356388161253790333199351340634781717650191415609930697890
|
8376596349896565950544991474077955811266609429732759424750684581829920898329672250829239363165634300096242698451101644309407938402284263960383661224565875
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3990574126,
-0.2584508525,
3.6643884023
],
[
0.7958632983,
-0.3865226825,
2.2140002237
],
[
-0.098631241,
-0.9803261173,
1.3264835685
],
[
-0.6917581026,
-0.1730867581,
0.3106154892
],
[
-1.9602844161,
0.5574850496,
0.8298543002
],
[
-1.0465271176,
1.7680416931,
1.164673482
],
[
-0.047084904,
1.2239243841,
0.109879265
],
[
-0.5930226439,
1.724759104,
2.5166654458
],
[
0.5459955544,
0.9806275752,
2.8155203791
],
[
-0.6200590673,
-0.5465550291,
3.8958598509
],
[
1.1309659646,
-0.4647192016,
4.4372331386
],
[
1.8363408419,
-0.6285701295,
1.9985048338
],
[
-0.7971745546,
-0.8194400308,
-0.5640885375
],
[
-2.6656210795,
0.7830735871,
0.0241401951
],
[
-2.4843887844,
0.0932924979,
1.6671748131
],
[
-1.453409167,
2.7711604727,
1.0157036166
],
[
-0.2994035016,
1.6132844635,
-0.8798814047
],
[
1.0236769073,
1.3464817168,
0.2761135995
],
[
1.4294691706,
1.5976326474,
2.977994839
]
] |
[
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_0190"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2977/MD_1180987990349633205482977.json
| null |
{"dipole-moment": 1.4339, "electronic-spatial-extent": 941.739, "enthalpy": -422.49663, "heat-capacity": 29.126, "homo-energy": -0.23098, "homo-lumo-gap": 0.30765, "internal-energy-298K": -422.497574, "lumo-energy": 0.07667, "polarizability": 74.45, "zpve": 0.158434, "hash": "11809879903496332054829778118364611105033836850460072277852334361616385573464638990294245807899010944581061912426790501773918623461222899530606426314924712", "id": "MD_1180987990349633205482977"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8657492607401494037835340
|
8657492607401494037835340073370698841571997778132873112037422727736484163867280281486821099205179198973869749615156367361753425712569784923928757516781380
| 2025-04-16T17:20:23
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.735393
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9520890400076267413384346
|
9520890400076267413384346439432199416567385059551764385161698088562534216700581626556836982711837819974703972565888685059414175825372774854005529941531303
|
3868809116895567348867307570903828460511427408923881935992974644931491758596483272189629395518997032422095268069683345652125864578858134099849741243976030
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.37883484,
0.5465062944,
-0.960870826
],
[
0.995185644,
0.1305443164,
-0.4546956807
],
[
0.9250824443,
-0.5740457089,
0.8891147971
],
[
1.6388351689,
-0.7139182286,
-1.4881786498
],
[
2.5858289284,
0.2909265876,
-1.7836206437
],
[
3.4737953135,
0.5795491405,
-0.6419670034
],
[
2.0760617299,
1.2114299242,
-0.6562077049
],
[
1.9076973525,
2.6651729223,
-0.6316358835
],
[
0.9242948631,
3.2480108028,
-0.2342065546
],
[
-0.8348968295,
1.2718524477,
-0.2839789677
],
[
-0.3048333424,
1.0041028412,
-1.9503669778
],
[
-1.0202756073,
-0.3368734634,
-1.0349994468
],
[
0.3069488441,
-1.4735762344,
0.8072849797
],
[
1.9129475284,
-0.8724130696,
1.2464475738
],
[
0.4708664487,
0.0877520958,
1.6330473286
],
[
2.7987795607,
0.5122407257,
-2.8237926731
],
[
3.7057138197,
-0.1981045598,
0.0779701481
],
[
4.2713058822,
1.2940662492,
-0.8264495443
],
[
2.7917165008,
3.2277211468,
-1.0136375911
]
] |
[
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_1551"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9670/MD_5747925703841165239559670.json
| null |
{"dipole-moment": 2.0403, "electronic-spatial-extent": 1065.0377, "enthalpy": -422.527505, "heat-capacity": 34.141, "homo-energy": -0.24429, "homo-lumo-gap": 0.21929, "internal-energy-298K": -422.528449, "lumo-energy": -0.025, "polarizability": 76.88, "zpve": 0.154148, "hash": "5747925703841165239559670158384937901591303761228542858727217274759741987436350541304478070712132581952026272454159961247608032466700486171273764946950160", "id": "MD_5747925703841165239559670"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8657657856995047574682423
|
8657657856995047574682423969017217903834831745352286396598194327988883845404739721261989414679986426397709997863428958238060438937610272254110232777800594
| 2025-04-16T21:52:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.383767
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9077000805848880152298904
|
9077000805848880152298904515928843048320598305794432861922668697575322538673554909335808793323857442194650183221835638592016965618999162730355406867855521
|
12955180660380263848610422316759250493235799775929130234550964745943554248138387196417140525333230680985429264151103888792265379925174965634395192501607992
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1112453879,
0.8857393516,
-0.8868273659
],
[
0.5592421882,
1.8316429863,
0.0750512927
],
[
0.5293602828,
0.3568124323,
0.3773494768
],
[
-0.335603323,
-0.1686199217,
1.4717481083
],
[
-0.6880376539,
-1.6452432303,
1.5457084856
],
[
-1.2298771003,
-1.8621808496,
2.8426970602
],
[
-0.7712409261,
-0.848900297,
3.7317950086
],
[
-0.3994894243,
0.3225989634,
2.8543855016
],
[
-1.4283681974,
0.6543048324,
1.9098184948
],
[
-1.1947221706,
0.9038904867,
-0.9239565516
],
[
0.372695912,
0.6720643457,
-1.8330129586
],
[
1.5082320369,
2.2735406451,
-0.2063308263
],
[
-0.0870033172,
2.4655757414,
0.6705225224
],
[
1.4590354337,
-0.1919651838,
0.2544681724
],
[
-1.4427627447,
-1.9449476988,
0.8113074561
],
[
0.2210153546,
-2.2466598963,
1.3784829157
],
[
-1.580877708,
-0.6320777676,
4.4365116954
],
[
0.113875768,
-1.1741535004,
4.3036251906
],
[
0.200982637,
1.1476002606,
3.2268306911
]
] |
[
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_0434"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3440/MD_8202152316782266433693440.json
| null |
{"dipole-moment": 2.3381, "electronic-spatial-extent": 1165.8234, "enthalpy": -422.516297, "heat-capacity": 30.248, "homo-energy": -0.25241, "homo-lumo-gap": 0.33631, "internal-energy-298K": -422.517241, "lumo-energy": 0.0839, "polarizability": 74.98, "zpve": 0.157652, "hash": "8202152316782266433693440274360721030911727274058286744760417910084954615667161050030803054127773985053980663067802707910605911351337444234045791523610581", "id": "MD_8202152316782266433693440"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2064416009538020195403854
|
2064416009538020195403854341960393762117085255261501473784537817145006844214101351781783335023526864047437491378579522333169465186031346707028772152951184
| 2025-04-16T17:33:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.140788
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6493393651092521915191679
|
6493393651092521915191679629965404505066514890557561441377845162628072669658331585678129187134603508677688030660750086713771636624931829164817444189713665
|
3149580159941695515297679628072690306223692495664554877691537996735128128721588336770039868851269589867248439165984788178300576133399465855867430093809192
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.322332049,
0.2204113406,
-0.2685379332
],
[
-0.9147990816,
0.5125008791,
0.3317052264
],
[
-1.3490641521,
-0.4001974836,
1.5059252305
],
[
-2.8920790921,
-0.1799747789,
1.5699300943
],
[
-3.1520501156,
0.8315820308,
0.4227135843
],
[
-2.1169811354,
0.3661584457,
-0.632717104
],
[
-2.5461863772,
2.2020168707,
0.8062357226
],
[
-1.7568820652,
2.2204665927,
2.0074433069
],
[
-1.0954440007,
1.9977125223,
0.7535164711
],
[
0.9957856419,
0.2120875208,
0.4198577221
],
[
-1.0887470603,
-1.4331109344,
1.2572894268
],
[
-0.8549767099,
-0.1299970129,
2.4418639289
],
[
-3.434692361,
-1.1086573328,
1.3731276424
],
[
-3.2149140038,
0.2056653722,
2.5376439295
],
[
-4.1902444624,
0.8875940159,
0.0944082361
],
[
-2.2630968496,
-0.6596970848,
-0.9859719093
],
[
-2.04092332,
1.0379458901,
-1.4927928289
],
[
-3.0503531084,
3.1336224734,
0.5664322551
],
[
-0.3579912957,
2.7376919231,
0.4537345185
]
] |
[
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_2276"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7926/MD_1265851537699861735247926.json
| null |
{"dipole-moment": 0.4374, "electronic-spatial-extent": 916.6078, "enthalpy": -422.546928, "heat-capacity": 29.697, "homo-energy": -0.24932, "homo-lumo-gap": 0.31527, "internal-energy-298K": -422.547872, "lumo-energy": 0.06595, "polarizability": 72.3, "zpve": 0.159193, "hash": "12658515376998617352479269146255986532555000656039227757463542521411069533929375918350213714630945857494247323391116397726703593873242114756735767579992310", "id": "MD_1265851537699861735247926"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2064088246695933400881223
|
2064088246695933400881223249427800966551155929942324681798711156350372508139643581725680998759558316390080840118184785150935921328107195794134693320455120
| 2025-04-16T16:55:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.162339
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2876352315823626449007534
|
2876352315823626449007534989145069083764324909547338305442887172899384258404764544316052770006992519720826163339517147541764481938918198074607886190807101
|
3846660483014616176752989598698766278248930000986635082669929991164274341013426393969077948799689558213822527755730362776046057281588683184759624380432075
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0586709266,
0.1378556228,
-0.0965093075
],
[
1.4490188121,
0.1215030832,
0.0232927339
],
[
2.231272198,
-0.9874806726,
-0.631914257
],
[
3.5629090425,
-0.7596257919,
-1.0117290378
],
[
4.2623444612,
-0.2246763358,
0.1060557471
],
[
3.5144109423,
-0.688689751,
1.39151268
],
[
4.1233335976,
-1.9633919249,
1.9379119682
],
[
4.5219227486,
-2.1065235232,
3.0647810166
],
[
2.1066285051,
-0.9639779751,
0.8667427019
],
[
-0.5223183875,
0.6275812791,
0.7666235014
],
[
-0.3759333587,
0.6713858936,
-0.9986971265
],
[
-0.4612478768,
-0.8792205055,
-0.1536404923
],
[
1.9164135803,
1.1027746617,
0.0398000488
],
[
1.7418039117,
-1.7104552306,
-1.2744932969
],
[
5.2977533663,
-0.5770993131,
0.0537714636
],
[
4.2797460912,
0.8721721757,
0.0677599074
],
[
3.5543768935,
0.0715381989,
2.1763486795
],
[
4.1843571777,
-2.7915046017,
1.1935482132
],
[
1.4750277914,
-1.6614910695,
1.4064016764
]
] |
[
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_3320"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9349/MD_7414737347046469229879349.json
| null |
{"dipole-moment": 2.4638, "electronic-spatial-extent": 1297.6043, "enthalpy": -422.542948, "heat-capacity": 31.851, "homo-energy": -0.24005, "homo-lumo-gap": 0.21595, "internal-energy-298K": -422.543892, "lumo-energy": -0.0241, "polarizability": 76.51, "zpve": 0.15641, "hash": "7414737347046469229879349805347732741960629199507293198313228642256938059900085396378364159914040316134764463891736989032843172817683316723785304417870611", "id": "MD_7414737347046469229879349"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2071939407656729265259260
|
2071939407656729265259260842514520186112351881627507956352901210591358380409910686566096608611052690991689972762038558357746466284758468913142328806824513
| 2025-04-16T17:39:34
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.223647
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3991983925508640431506751
|
3991983925508640431506751633713878177585766774688138679146008742753731665004054633463787168592493869129582441703533314363784095328025562308908753175644516
|
4484142435424284435287806769108002511010273225788793231069999833325212870304251064868178923221426045525394425525928310476755087120649302143929931892321076
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9265237811,
-1.2101245088,
-0.8501745723
],
[
-2.0682297126,
-0.2260108384,
0.2847502356
],
[
-3.1184444885,
-0.4875133976,
1.3703196104
],
[
-3.6307533609,
0.8916772984,
1.7394725749
],
[
-3.0735483125,
1.8530695192,
0.9990624391
],
[
-2.0537659367,
1.2990722219,
0.0745265004
],
[
-1.8525591325,
1.9198030022,
-1.1512798701
],
[
-0.8791859892,
0.5952375912,
0.7340704534
],
[
0.2714099608,
0.4694655091,
-0.067611801
],
[
-1.5767342427,
-2.1842069495,
-0.4892856411
],
[
-2.8911239299,
-1.3616611204,
-1.346244185
],
[
-1.2132808591,
-0.8616006857,
-1.5991255269
],
[
-3.9283570818,
-1.1287215025,
0.9946808136
],
[
-2.6913415972,
-1.0109223414,
2.2362274944
],
[
-4.3534905883,
1.0499693946,
2.531354382
],
[
-3.2760707552,
2.915774009,
1.0614797159
],
[
-0.9513834993,
1.6930052353,
-1.419584547
],
[
-0.6897992241,
0.7332758472,
1.7992754657
],
[
0.8589751808,
1.2002667862,
0.1534037981
]
] |
[
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_2736"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7144/MD_2843354294275054848977144.json
| null |
{"dipole-moment": 1.8413, "electronic-spatial-extent": 1039.7864, "enthalpy": -422.546049, "heat-capacity": 34.332, "homo-energy": -0.20673, "homo-lumo-gap": 0.22502, "internal-energy-298K": -422.546993, "lumo-energy": 0.01829, "polarizability": 76.48, "zpve": 0.155878, "hash": "2843354294275054848977144028884160122292168368868490002683202947976390867217309371575440227336581874516866507695733887747196356769332881327608932837437469", "id": "MD_2843354294275054848977144"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2069519617295366767657141
|
2069519617295366767657141454449336371668267765257621704815241979116052955831123374073135047635164357139116138547973769591003152423846307986987123818805664
| 2025-04-16T21:52:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.322469
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1799455368018481280965059
|
1799455368018481280965059600799717615569558266737527999368437393863672642588044635396442757358029725153549728861750491255722622680948768162853975618067063
|
2389230033105722362124589304776187632114907875091292762363001686551743285999171273898116228086981330082227225828527593346491813285029408968366472361376374
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0115168526,
0.7987249975,
-0.3349556962
],
[
0.4878084376,
0.8309638079,
0.979801909
],
[
-0.4547487226,
-0.1727055545,
1.2818316066
],
[
-1.907350523,
0.3258302431,
1.1605318531
],
[
-2.276410755,
1.4539463257,
2.1650732814
],
[
-3.1732870719,
0.3885921686,
2.8217496307
],
[
-2.7937655494,
-0.6078678557,
1.8437775827
],
[
-2.3236989178,
0.5488481257,
-0.2188155748
],
[
-2.6943775997,
0.7277132221,
-1.3489878992
],
[
0.2425535576,
0.9850673547,
-1.0935991225
],
[
1.7671748388,
1.58635547,
-0.3912108129
],
[
1.4922969177,
-0.1675082993,
-0.5494633776
],
[
-0.3176918087,
-1.0675954078,
0.6595549967
],
[
-0.3051785789,
-0.4614471267,
2.3285608317
],
[
-1.4324050318,
1.8115725276,
2.7551867978
],
[
-2.8004202006,
2.3010923418,
1.7247288973
],
[
-2.8952079412,
0.0849534979,
3.8375372438
],
[
-4.2497699304,
0.5912953087,
2.7929859396
],
[
-3.0210781631,
0.8801291026,
-2.3481995773
]
] |
[
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_5942"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2646/MD_6473300860511318272182646.json
| null |
{"dipole-moment": 1.0272, "electronic-spatial-extent": 1245.2209, "enthalpy": -422.471556, "heat-capacity": 35.062, "homo-energy": -0.24139, "homo-lumo-gap": 0.26095, "internal-energy-298K": -422.4725, "lumo-energy": 0.01956, "polarizability": 77.72, "zpve": 0.153935, "hash": "6473300860511318272182646544468298866800094198921802766997890176082517915883959886994302289441126025894293724290126487775917540910671371495903840675295685", "id": "MD_6473300860511318272182646"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2072324112177717951335004
|
2072324112177717951335004685585271515207917644411285606788516735297030108206610172699962744691018209832167594144710554398633212650949982457062781974846968
| 2025-04-17T18:06:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.080424
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7497133423201244210243132
|
7497133423201244210243132594723697667822702176077380661294668322221692980587629148490235429439697016315421873247802708738996955666096607677821071599103255
|
2900777349240941443900001040635955381048518274089780858566690912377601205067551775528393615245397785911703262613306495532908299099085568888242817946291292
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8444851325,
0.1268475373,
-1.0246114486
],
[
0.3121476917,
-0.691428497,
-0.4754251242
],
[
1.2810313587,
-0.9463202165,
-1.1554191545
],
[
0.1258733675,
-1.2874637402,
0.9008954516
],
[
-0.2291679659,
-2.7692375668,
0.8995302208
],
[
1.1349929248,
-2.3450642734,
1.3309655175
],
[
-0.4275424813,
-0.4577462898,
2.0364214086
],
[
0.1602423662,
0.9323872719,
2.212787395
],
[
-1.2132131249,
-0.914526976,
2.8365380249
],
[
-1.2476301703,
0.8367424441,
-0.298052867
],
[
-0.5315397716,
0.6477887852,
-1.9302286854
],
[
-1.6610759694,
-0.5612075208,
-1.2755251967
],
[
-0.9442266088,
-3.0676934163,
1.6571045509
],
[
-0.3314911705,
-3.247237296,
-0.0681817611
],
[
1.3726859317,
-2.3937398347,
2.3876378507
],
[
1.964149246,
-2.4889454662,
0.6482661232
],
[
-0.4319881557,
1.4951375529,
2.9353193423
],
[
1.1815299516,
0.8252542059,
2.5983853174
],
[
0.2382726129,
1.4849944063,
1.2731478646
]
] |
[
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_1078"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2047/MD_1198178826893972424782047.json
| null |
{"dipole-moment": 1.047, "electronic-spatial-extent": 1160.9701, "enthalpy": -422.572733, "heat-capacity": 35.732, "homo-energy": -0.24686, "homo-lumo-gap": 0.22111, "internal-energy-298K": -422.573677, "lumo-energy": -0.02575, "polarizability": 76.62, "zpve": 0.15323, "hash": "11981788268939724247820478644947588173871147589829978178504198557078819662100607545859663682235566951742922736092529855816008020777146337147908715906704714", "id": "MD_1198178826893972424782047"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8677802227806651375760394
|
8677802227806651375760394906984947043444547577376067632728736309504515049217497281232868453139241389313408317017577733683852751720552997574314569528408649
| 2025-04-16T18:07:18
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.669995
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9199006653279063344231525
|
919900665327906334423152564569531447721869543073481568874592832686016424357864804417423957485107970807086464961974258466861750527935785720553881326340177
|
10883922409149445571257329654104136527137290213727606223826215405818786487397205369807258165415837323805763143609286072548514851245213201639522215637685658
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.1842933813,
-0.445866709,
1.1511362589
],
[
1.8479645221,
0.0806774717,
-0.2472147097
],
[
2.2753425934,
-0.8649652987,
-1.3683624135
],
[
1.8734907224,
-0.4093555066,
-2.8101690466
],
[
0.9692678512,
-1.6731461133,
-2.9642895981
],
[
1.3911731535,
-2.1249159597,
-1.5459970371
],
[
2.1327115978,
-3.2484421057,
-2.1207725395
],
[
1.7511303688,
-2.9073808625,
-3.4025952383
],
[
2.023992193,
-3.4727744473,
-4.4114431704
],
[
1.7065536107,
-1.4124129003,
1.3440317413
],
[
3.2641195308,
-0.5835435106,
1.2705428958
],
[
1.8477031853,
0.2492517532,
1.9259499859
],
[
0.7682687528,
0.2705889822,
-0.3246696832
],
[
2.3351364562,
1.0510512231,
-0.4050372109
],
[
3.3311701098,
-1.1293664184,
-1.2586759247
],
[
1.2893135463,
0.5137400892,
-2.8068244361
],
[
2.6747768067,
-0.311105643,
-3.5446901825
],
[
-0.0481235222,
-1.5626301738,
-3.3326590058
],
[
0.7226076701,
-2.4573010003,
-0.7528242554
]
] |
[
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_5743"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3191/MD_2209623108028512029753191.json
| null |
{"dipole-moment": 4.3714, "electronic-spatial-extent": 1334.9412, "enthalpy": -422.562236, "heat-capacity": 31.241, "homo-energy": -0.27022, "homo-lumo-gap": 0.2793, "internal-energy-298K": -422.563181, "lumo-energy": 0.00908, "polarizability": 75.42, "zpve": 0.157215, "hash": "2209623108028512029753191091327950386158216063308167056973956309761516730681863728391111787537287685346103888839235645575363270449325532247510920934705375", "id": "MD_2209623108028512029753191"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8674276047536011706384485
|
8674276047536011706384485544167059495141490379808703687541114331189002805929108411674309908634425911071700725805706982907474543174075660118894560394266919
| 2025-04-16T18:29:58
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.524459
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2736057097067640255434833
|
273605709706764025543483301345897621479872731525145298381856882888832495181034501250325716174319139860200370981080316882219255950263566469554523629359185
|
13208616466377231650171898783762206780529884882823397100255375009096607510400068407472654553076763621115147148179735567589871511383427813199497474447174245
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.4288788209,
-1.9712319194,
2.2155688865
],
[
4.7160209467,
-1.2861966223,
0.8998687581
],
[
6.0557254777,
-0.7447003263,
0.6093054992
],
[
4.9740999386,
0.1227934129,
0.9617790865
],
[
3.8390579178,
-1.6775094265,
-0.2413681338
],
[
3.5638733786,
-0.8817278397,
-1.473971397
],
[
2.4051765603,
-1.3466481021,
-0.6087217553
],
[
2.239158247,
-2.8519683841,
-0.7679047893
],
[
3.6498586251,
-3.07996483,
-0.4868252612
],
[
4.5043674467,
-3.0553578026,
2.0968893667
],
[
5.1322615398,
-1.6423421166,
2.9838905649
],
[
3.4135174477,
-1.7371256317,
2.5522659364
],
[
6.8408853739,
-0.8352499532,
1.3584767071
],
[
6.3944642643,
-0.6710377139,
-0.4224188786
],
[
3.7832028731,
0.1768693112,
-1.3889482958
],
[
3.7373421154,
-1.328960165,
-2.4494816111
],
[
1.6999265371,
-0.6663263944,
-0.1518088939
],
[
1.6166577962,
-3.3139485173,
0.0062920017
],
[
1.9480927131,
-3.2332929689,
-1.7539141111
]
] |
[
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_1624"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1767/MD_5457949522440908250911767.json
| null |
{"dipole-moment": 0.5387, "electronic-spatial-extent": 1093.8403, "enthalpy": -422.483546, "heat-capacity": 32.199, "homo-energy": -0.2353, "homo-lumo-gap": 0.29931, "internal-energy-298K": -422.48449, "lumo-energy": 0.06401, "polarizability": 75.2, "zpve": 0.155527, "hash": "5457949522440908250911767003260673308019137167240312255916205170365996705297701245210810072412746216646830768342402316830698142115950770456949529566302406", "id": "MD_5457949522440908250911767"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8674776215620785289553271
|
8674776215620785289553271474902774344956693279534868139330648375567865001679839749173724781302276244749157201786655658532943526045853401029088121044182405
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.034609
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2033754770479316328728900
|
2033754770479316328728900190591627811002614504168146893685492669692628230842156916605409956766441959757280400012283861509812581672535391047938989509679855
|
11636126416201499723304290042810822569711074595834514210885239457917998766508287047728499287628410855114582149189864578967277854821318342349823297189223306
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.9919923948,
-0.4752791221,
0.5873215221
],
[
1.1896301428,
-1.3525339975,
-0.2054315056
],
[
0.2435156479,
-0.5727125874,
-0.9320775445
],
[
-0.0443332089,
0.6160244503,
-0.0467613921
],
[
-0.8027943457,
1.8707412735,
-0.4075436029
],
[
-1.0068474117,
2.5465465193,
0.8305670432
],
[
-1.117265916,
1.5722836554,
1.8700068803
],
[
-0.2727676535,
0.3891646238,
1.4310818074
],
[
1.1096762962,
0.7131354493,
0.9261231157
],
[
2.3335407473,
-1.052232968,
1.4532797769
],
[
2.8784291171,
-0.1339567665,
0.0285858422
],
[
0.6547454004,
-0.2430685403,
-1.9015433559
],
[
-0.6229881005,
-1.21367887,
-1.1284162167
],
[
-0.259194084,
2.5569644908,
-1.0661867808
],
[
-1.7624283174,
1.6179792955,
-0.8900925426
],
[
-0.7825758627,
2.0544273642,
2.7946331183
],
[
-2.1633072112,
1.2533408028,
2.0061331014
],
[
-0.4889237589,
-0.5973426644,
1.8275933243
],
[
1.5679071441,
1.6657111712,
1.1705924891
]
] |
[
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_0576"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2978/MD_2309062321898190952412978.json
| null |
{"dipole-moment": 0.0177, "electronic-spatial-extent": 1053.3088, "enthalpy": -422.542397, "heat-capacity": 28.105, "homo-energy": -0.25246, "homo-lumo-gap": 0.34665, "internal-energy-298K": -422.543341, "lumo-energy": 0.09419, "polarizability": 74.46, "zpve": 0.160188, "hash": "2309062321898190952412978364571793155164527522761568359217466770716041036124439890681283510073980300377296956844651731060538608562442953159506399204203752", "id": "MD_2309062321898190952412978"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8674016370310420984307329
|
8674016370310420984307329501848762186440406778333265075960679184625607531255751853673318196899917622745509870682729753571408329746996116546436130285405147
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.597793
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1384260121531596254498425
|
1384260121531596254498425065035216275949311565376987268994939703175881664648309293995741190087821787003417593366722789614710780377438768878381859047988992
|
2654562874754915565006212282701459686790290488493582497353989857098171470999789613779679303562850026628167040233617387691816856037447953819756631969166174
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0797473276,
-0.1946508171,
-0.1599332866
],
[
1.3908201667,
0.0086379073,
0.0652568113
],
[
2.111518358,
-0.7497197676,
1.2435789723
],
[
3.6244958933,
-0.4897969414,
0.8498880818
],
[
3.2729370182,
0.414815533,
-0.3199577279
],
[
3.6877637924,
1.5373828698,
-1.2609039601
],
[
2.3908017144,
2.17025971,
-1.032612469
],
[
2.1527965945,
1.3497539879,
0.1400193004
],
[
2.2616146336,
-0.3872878545,
-1.0327433452
],
[
-0.6484664577,
0.1339094068,
0.7160303046
],
[
-0.413548024,
0.3783920185,
-1.0288917278
],
[
-0.3002660225,
-1.2527406594,
-0.3354418537
],
[
1.8585972766,
-0.3587343632,
2.233806562
],
[
1.8520172367,
-1.8096122726,
1.2100480709
],
[
4.1905393421,
0.0151971001,
1.6362510431
],
[
4.1453777737,
-1.4038447902,
0.5594108804
],
[
4.5067619566,
2.172679368,
-0.9003391402
],
[
3.8394769693,
1.2623742268,
-2.3076850545
],
[
2.1468841957,
1.9344017878,
1.0641399282
]
] |
[
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_2128"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3316/MD_1069847136007391382003316.json
| null |
{"dipole-moment": 2.2424, "electronic-spatial-extent": 972.4493, "enthalpy": -422.489247, "heat-capacity": 30.217, "homo-energy": -0.2458, "homo-lumo-gap": 0.30874999999999997, "internal-energy-298K": -422.490191, "lumo-energy": 0.06295, "polarizability": 74.87, "zpve": 0.157392, "hash": "10698471360073913820033160951847043593494445345296438904500169435117143283295288136704685765827052194066970726171387298165871121862563437874401314068372340", "id": "MD_1069847136007391382003316"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8672786624291847109028469
|
8672786624291847109028469489729724615328544910980897446168680208608098982128787804920825345454702466765565661608428166916871279807321803521607413388501249
| 2025-04-16T20:16:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.86403
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4535559393098408228798173
|
4535559393098408228798173407288162499381818805241319301984293791192519003897668251823989737995216808530777327914436562806713118371877857712718519485229258
|
791264676966918906758690787035362380954937029457973956194357080349640218782550921684903501504742245094261440121883300380060545100117047315491758611336994
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1994479584,
0.819183217,
-1.1697594085
],
[
0.3589774984,
-0.4065543766,
-0.3906789548
],
[
0.4907212087,
0.3918376056,
0.8083429124
],
[
1.5535825871,
0.123756135,
1.8659741749
],
[
1.951597514,
1.4052258774,
2.3831776198
],
[
2.0929558642,
2.4349885906,
1.39955097
],
[
0.7092867376,
2.8948807312,
0.8087394702
],
[
0.8627459741,
1.6128983766,
-0.0372557454
],
[
2.3935246039,
1.8355968461,
0.0067557068
],
[
0.7247117789,
0.765764044,
-2.1282471127
],
[
-0.8622121658,
1.0475765377,
-1.3381898723
],
[
-0.4965367989,
0.5167380954,
1.2799125982
],
[
1.1901308411,
-0.4443011314,
2.7253439583
],
[
2.4034009483,
-0.4176600784,
1.4314694031
],
[
2.7514363577,
3.1870288755,
1.8360088656
],
[
-0.1398230745,
2.9485785767,
1.4944081429
],
[
0.8119141803,
3.8307841167,
0.2517382104
],
[
3.0713850457,
0.9843236814,
-0.0732939015
],
[
2.6987153108,
2.6127830295,
-0.6989857572
]
] |
[
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_0503"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6976/MD_7062126588071083230376976.json
| null |
{"dipole-moment": 1.6993, "electronic-spatial-extent": 944.3359, "enthalpy": -422.500341, "heat-capacity": 28.086, "homo-energy": -0.24089, "homo-lumo-gap": 0.3086, "internal-energy-298K": -422.501285, "lumo-energy": 0.06771, "polarizability": 74.29, "zpve": 0.159826, "hash": "706212658807108323037697669069953545566737210394637387001713835755949542560881080022453355569821564743603368122638819108266705832025639484953915729798282", "id": "MD_7062126588071083230376976"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8682087054411130306110498
|
8682087054411130306110498279200637066496489840388954318835872063816072580533761574560726238058501366945436225269062904932213204793106963092362351526269153
| 2025-04-16T17:39:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.307784
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1229059129803626800166148
|
12290591298036268001661482338622060915545738183927903670360928760469578250003888300255084330379390973719909818047905468832481735327066684478544784026009317
|
11332101338294282946169573027851983043823921495624110025556153141521888686562856447191698614333516193452899107065337110102715643594689207861479669882284323
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2362592186,
0.6521351257,
-0.3965694979
],
[
-0.1295644637,
0.2239012292,
0.034606752
],
[
-1.2300835203,
0.969599033,
0.1838648914
],
[
-2.4421896998,
0.1663245495,
0.6146684647
],
[
-1.8868641686,
-1.2412370345,
0.802259264
],
[
-0.7986738399,
-1.4380624683,
1.8407887994
],
[
-0.5357080131,
-2.751197105,
2.262300966
],
[
-0.4092939801,
-1.1978789839,
0.4026644066
],
[
0.2646909143,
-2.1949118119,
-0.2850833772
],
[
1.9751810356,
0.4700010776,
0.3938349994
],
[
1.5648175499,
0.0717363862,
-1.2652721812
],
[
1.2607694471,
1.7139856327,
-0.6542671002
],
[
-1.2710667635,
2.0435126574,
0.0379412194
],
[
-2.8880488637,
0.5624277236,
1.5373031129
],
[
-3.2348475724,
0.1910511413,
-0.145274826
],
[
-2.489992413,
-2.1104054787,
0.5614585228
],
[
-0.6157779452,
-0.6689759382,
2.5919427763
],
[
-1.3426980939,
-3.1304115662,
2.6258795007
],
[
0.3573911816,
-2.9302425095,
0.3369244469
]
] |
[
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_3302"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5787/MD_1264691893992140376575787.json
| null |
{"dipole-moment": 2.0589, "electronic-spatial-extent": 1115.7111, "enthalpy": -422.549127, "heat-capacity": 34.261, "homo-energy": -0.2121, "homo-lumo-gap": 0.23669, "internal-energy-298K": -422.550071, "lumo-energy": 0.02459, "polarizability": 77.41, "zpve": 0.155899, "hash": "12646918939921403765757878127328136568687063935767876015926963030767161667668436501151922818304619908346653798169006778433522840348063451482821111390349588", "id": "MD_1264691893992140376575787"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2103251028417692822022281
|
2103251028417692822022281003518670665255466347345664800483525594501416004394336501335427905624262883544861111303914145955150541146213213876441157753933160
| 2025-04-16T21:51:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.134293
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2897572936054231187231832
|
2897572936054231187231832197195703267566092825618427455664585608499599017378184304266644580322252175099620585610212471176370677250050771022016610426021143
|
12029050957722363425075304186899596576347676657355154851745375302637493847994258342702568893531262971391917332100100588552665171599699054758784783246627796
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1035140214,
0.3042209841,
0.0144628208
],
[
-0.9213047044,
-0.0216794468,
0.9342732468
],
[
-1.1880173805,
1.0518138597,
2.0327002433
],
[
-2.6052297223,
1.3071278875,
1.4603988836
],
[
-3.6742548431,
0.3700921555,
2.0081423194
],
[
-4.71559701,
0.1066856807,
0.94248496
],
[
-3.4041022972,
-0.6263719274,
0.8833866269
],
[
-3.3154352101,
-2.0038736384,
1.0052377135
],
[
-2.3061686848,
0.2570623904,
0.3067970253
],
[
0.9486651598,
0.193017793,
0.4620963993
],
[
-0.806962675,
-1.04897526,
1.3027944714
],
[
-1.14087777,
0.7250812239,
3.075731614
],
[
-0.5220548588,
1.9073502087,
1.8934027748
],
[
-2.8939046966,
2.3426271272,
1.2686140336
],
[
-3.8712597302,
0.1765746875,
3.0565509264
],
[
-5.5450688561,
-0.5118594982,
1.2706504049
],
[
-4.9770429204,
0.8740540741,
0.2165900433
],
[
-3.6423721347,
-2.4019182205,
0.190635479
],
[
-2.2970581771,
0.4820807189,
-0.7618665563
]
] |
[
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_4068"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4455/MD_2600017593987282034464455.json
| null |
{"dipole-moment": 0.282, "electronic-spatial-extent": 1100.4115, "enthalpy": -422.507029, "heat-capacity": 32.386, "homo-energy": -0.2421, "homo-lumo-gap": 0.32137, "internal-energy-298K": -422.507973, "lumo-energy": 0.07927, "polarizability": 75.2, "zpve": 0.156792, "hash": "2600017593987282034464455974650567697181706042747586924983365765812617275285007918166773183972097566335215564221461544736180850566435219775849565530836969", "id": "MD_2600017593987282034464455"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2103681142520278218045428
|
2103681142520278218045428761360299934763771857486231495283905566538128936232574189176953476330548883508946226835172314745202916005199546482530429662692188
| 2025-04-16T16:46:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,501.108552
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1312913215624411775039060
|
13129132156244117750390606716223622136478797066518612947514622466527638798073752691200377528418403194312372573978129765231422536127694319981232658585033682
|
5584734877475307627193273176948135332552258799960045945695455521327643855088764207757093581471116729600265884919852608787561234933117718627144834151184702
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1838027231,
2.5360681989,
-0.3821694893
],
[
-0.9483010806,
1.2717798376,
-0.0495432854
],
[
-1.810754911,
1.3103597777,
1.2565065554
],
[
-2.6984212409,
0.0339510339,
1.1430541065
],
[
-2.2277380398,
-0.5498606396,
-0.2010658317
],
[
-1.9714331912,
0.696322285,
-1.0554655548
],
[
-0.8813895365,
-1.0593931081,
0.0126591398
],
[
-0.0642565871,
0.0325754218,
0.1247460478
],
[
1.1089979461,
-0.046211687,
0.3459628491
],
[
0.5633388962,
2.7439313717,
0.3891572406
],
[
0.3471854185,
2.4383383158,
-1.3337508067
],
[
-0.8587119976,
3.3951627097,
-0.4515903432
],
[
-1.1879993569,
1.3227363813,
2.1541536688
],
[
-2.413503812,
2.2234560844,
1.2599507742
],
[
-2.5320508398,
-0.6792173448,
1.9527577976
],
[
-3.7649801938,
0.2735056446,
1.1150644624
],
[
-2.8252931203,
-1.356629548,
-0.6216629417
],
[
-1.5398685256,
0.4617224456,
-2.0321642809
],
[
-2.8573851846,
1.3243677796,
-1.1840103885
]
] |
[
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_2292"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2656/MD_9573265649425145322192656.json
| null |
{"dipole-moment": 4.2728, "electronic-spatial-extent": 971.3653, "enthalpy": -422.617794, "heat-capacity": 30.097, "homo-energy": -0.25688, "homo-lumo-gap": 0.27583, "internal-energy-298K": -422.618738, "lumo-energy": 0.01895, "polarizability": 73.68, "zpve": 0.159249, "hash": "9573265649425145322192656325132886078598145498334072207752165983483267548493608174151711579894665389838746382810078848075258773333482545611701340582924199", "id": "MD_9573265649425145322192656"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2099046726764475140497040
|
2099046726764475140497040715474409950754143574876903357202798594638820048147727236385409056685660583471589836833110042380261319450650040621984056517445616
| 2025-04-16T21:21:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.762631
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1064146544835214404887008
|
10641465448352144048870084774447327782712226063599945047188815397492565048260164590906247428076389050892212952678213706997119613771259740287359141159048731
|
9122061932025378408010640283210729004102735960618837903709700560996262053569258562134236124673995375909882685614725116992099113359229326182102360863114190
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.3947272374,
0.3787846159,
1.0684063759
],
[
3.0507187867,
0.9551653947,
0.6181347534
],
[
3.2015787301,
2.0091895926,
-0.4910276689
],
[
1.8885052099,
2.5734882272,
-0.9339528196
],
[
0.9216852057,
3.5000917104,
-0.1654901126
],
[
0.5387987743,
4.0896769807,
-1.5577147034
],
[
-0.0838424465,
5.0471539344,
-1.905988178
],
[
1.4623006193,
3.1034578643,
-2.2623657629
],
[
1.050012295,
1.7993020554,
-1.7910558541
],
[
4.2606025358,
-0.3693129954,
1.8552859028
],
[
4.9177402745,
-0.103760449,
0.2354595903
],
[
5.0515230606,
1.1627080116,
1.4617985042
],
[
2.4010203003,
0.1509114803,
0.2538717509
],
[
2.5347953626,
1.4042334286,
1.4762312662
],
[
3.8396821467,
2.8298476921,
-0.1382071792
],
[
3.7003152678,
1.5648562191,
-1.3601805788
],
[
0.1369544906,
2.9968381405,
0.4022381551
],
[
1.4010797579,
4.2667907401,
0.451185086
],
[
1.9690417613,
3.1541130663,
-3.2192535073
]
] |
[
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_5955"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3969/MD_4372135932880128572203969.json
| null |
{"dipole-moment": 3.365, "electronic-spatial-extent": 1538.1504, "enthalpy": -422.526987, "heat-capacity": 33.284, "homo-energy": -0.24221, "homo-lumo-gap": 0.21647, "internal-energy-298K": -422.527932, "lumo-energy": -0.02574, "polarizability": 77.23, "zpve": 0.154747, "hash": "4372135932880128572203969252876355434688145416144402539561266954310715231443999174321765763324894713120916600551633660032637430148254434628408092539902701", "id": "MD_4372135932880128572203969"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2101049840093356152292247
|
210104984009335615229224727344662542551055552549867780294540745856663727061896141816788698206879356003101273305395509576323839863663436871196543167067822
| 2025-04-16T17:14:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.320456
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2744253583542404648500403
|
2744253583542404648500403781151533618989640125916876109238212020702318380697691460967397728816839514076257771158641883971175302003441241792524262581827647
|
1305133296439879640014438574931810263401423182878856188034900078910791420522524312379923669713009302294534287747294988850781818832506411168591180815231635
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0674122038,
2.470376592,
0.4635645658
],
[
-0.7825231544,
1.3030951318,
-0.0209723245
],
[
-1.0240836685,
1.5253002573,
-1.4298543627
],
[
-2.0965775773,
1.2042051266,
0.7176901356
],
[
-2.6325356446,
0.0579802876,
1.1416325374
],
[
-1.9928757732,
-1.2923360408,
0.9623516696
],
[
-0.8748830568,
-1.268132069,
-0.099967019
],
[
-0.0116720635,
-0.033752624,
0.0878709802
],
[
1.1751619985,
-0.0840643261,
0.3024856544
],
[
0.3278574896,
2.3511451483,
1.5181373261
],
[
0.992719228,
2.5175487075,
-0.1131723778
],
[
-0.4847935639,
3.4048644093,
0.3327069656
],
[
-1.8836632199,
1.1467942577,
-1.6409337191
],
[
-2.6151351545,
2.1464447401,
0.8828226575
],
[
-3.586586071,
0.0789384612,
1.6638237889
],
[
-1.5797180479,
-1.6269491101,
1.9243902183
],
[
-2.7533515716,
-2.0355925126,
0.6956762018
],
[
-0.2452009377,
-2.1584511572,
-0.052115027
],
[
-1.3281871651,
-1.2188006495,
-1.0972508909
]
] |
[
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_1496"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9596/MD_2360963357356057487209596.json
| null |
{"dipole-moment": 3.7957, "electronic-spatial-extent": 1076.0733, "enthalpy": -422.585225, "heat-capacity": 34.187, "homo-energy": -0.23086, "homo-lumo-gap": 0.21265, "internal-energy-298K": -422.586169, "lumo-energy": -0.01821, "polarizability": 77.28, "zpve": 0.156, "hash": "236096335735605748720959607864118377628100117024898768144559248871973046054666875511479875431866034157771440957592713189957951520853524780450574786714811", "id": "MD_2360963357356057487209596"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2101989679986987009116574
|
2101989679986987009116574656848282746720060809210455050755578320981255994128966826433903110298638698486830613842771815454328486839469390369806161456812560
| 2025-04-16T21:23:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.708661
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1113515281239185866857890
|
11135152812391858668578905113786375121203160993397745587012637950875473253489204358721136656145822249866649322169232891655668996927425883074069834957276322
|
12042663357518813828740050569163377144985467117000856571784946678930986731789884414892048177769607565658521024181802243734320022095606944940732448849580808
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1374090766,
0.202974265,
0.2578538241
],
[
1.2086250974,
-0.0422344895,
-0.7913439464
],
[
2.2266289583,
-0.9307588896,
-0.2022629983
],
[
2.6555253963,
-1.985330865,
-1.0882926269
],
[
2.0592705146,
-1.5307367364,
-2.3914359275
],
[
2.5113643948,
-0.354033754,
-3.2994259126
],
[
1.0339302349,
-0.6729308789,
-3.5578507425
],
[
1.3917675177,
-2.13803651,
-3.5675402882
],
[
0.7629000741,
-0.8148904344,
-2.0244384747
],
[
0.584289345,
0.5973944967,
1.174238226
],
[
-0.5954948595,
0.928531148,
-0.1103464518
],
[
-0.3839003178,
-0.7270853656,
0.5035057198
],
[
1.7015284766,
0.9059441435,
-1.0379950279
],
[
3.7490458165,
-2.0283497927,
-1.0707581442
],
[
2.2484279437,
-2.9545195835,
-0.7707166807
],
[
2.7725410589,
0.5990642729,
-2.8377167602
],
[
3.1882421999,
-0.6361709917,
-4.1055326844
],
[
0.3673876542,
-0.3462915502,
-4.3561453431
],
[
-0.055449572,
-1.5086039746,
-1.8172748102
]
] |
[
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_4455"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7882/MD_1282481494426860429057882.json
| null |
{"dipole-moment": 1.4794, "electronic-spatial-extent": 1043.3163, "enthalpy": -422.455798, "heat-capacity": 30.156, "homo-energy": -0.24229, "homo-lumo-gap": 0.30789, "internal-energy-298K": -422.456742, "lumo-energy": 0.0656, "polarizability": 75.52, "zpve": 0.157261, "hash": "12824814944268604290578820109250757311860616851836894771079828607379997585773671282132523331602186887397588044754557330480573329409368064487094829923412760", "id": "MD_1282481494426860429057882"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2093893497297097508168125
|
2093893497297097508168125696841419958370395696321588604632024470682790625831358147807910218195203488442887591931774287696569294047943918002196935148243820
| 2025-04-16T18:43:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.785788
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1309266339497853823259322
|
13092663394978538232593222358806374412486876249937832645812453619718111808781306993222482221313250961202362619684005888645423699985062513237424905896656618
|
11752391718536629839754299743476941767310579474427022637861062019674601965083991666938797521098221365851883123796438918108227417011759344136375843336380043
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.8986783087,
0.6954001438,
-0.6808166091
],
[
1.4170122292,
0.8118715353,
-0.3714565104
],
[
1.0052147258,
1.0214806857,
0.7479105199
],
[
0.4750127364,
0.6497397881,
-1.5262296679
],
[
0.4984309724,
1.3912111394,
-2.9073113861
],
[
-0.7072875422,
0.4265000363,
-2.951416903
],
[
-1.5395543851,
0.3246683787,
-4.0468859855
],
[
-1.059876488,
0.8699643283,
-1.4972269557
],
[
0.2190783494,
-0.670127779,
-2.3342898972
],
[
3.4731754744,
0.7509419456,
0.2445004984
],
[
3.1145444665,
-0.2450219543,
-1.19906171
],
[
3.2064292455,
1.5052804304,
-1.3519725662
],
[
0.2711293649,
2.4598207525,
-2.8827310548
],
[
1.331933197,
1.1633321459,
-3.5763204571
],
[
-2.2792544033,
-0.2488436106,
-3.8188960302
],
[
-1.398775225,
1.8997465382,
-1.3643994461
],
[
-1.6349711291,
0.169314103,
-0.8867898624
],
[
-0.2630046181,
-1.4807710577,
-1.7809893583
],
[
1.0379050207,
-1.0303025298,
-2.9620882782
]
] |
[
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_1084"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5534/MD_6083852860309135289935534.json
| null |
{"dipole-moment": 1.9948, "electronic-spatial-extent": 1245.8321, "enthalpy": -422.527869, "heat-capacity": 33.728, "homo-energy": -0.24194, "homo-lumo-gap": 0.22516999999999998, "internal-energy-298K": -422.528813, "lumo-energy": -0.01677, "polarizability": 76.87, "zpve": 0.155136, "hash": "6083852860309135289935534291595854516054793014833349601926561439142770731120344373815171671773793468687887265459047083707981220122606241928404329191824171", "id": "MD_6083852860309135289935534"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2093430915040448832660998
|
2093430915040448832660998379270745729058002576226717333876097858881250683551875176957050241067124151749341347748280459499267678126419121607572378457207281
| 2025-04-16T21:21:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.303847
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5362761212181768660951089
|
536276121218176866095108983561932858064099055870587772161774198360148962805492039140997129380242225325008991830489525356600989074335718779665094140588827
|
11556460500941579408812957424804484165303185624304008237275513185393644475320597585552530326993138684135761399369803822265048477043655316499825723545713408
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.2484922144,
1.9513696648,
0.3681393419
],
[
-1.1003212098,
1.9701555636,
-0.6281523429
],
[
-0.4233732371,
0.6256511761,
-0.8535360181
],
[
0.2108861412,
0.0962311187,
0.4156911186
],
[
0.0267135943,
-1.0009563541,
0.8762270194
],
[
-1.3065602629,
2.9799201677,
-1.7544242715
],
[
-0.0904410593,
3.0363255957,
-2.6684707747
],
[
0.807588105,
3.1813897649,
-1.5329511377
],
[
-0.3113088477,
3.250972875,
-0.6449282641
],
[
-1.9260481584,
1.5667277592,
1.341593665
],
[
-2.6569148704,
2.955052985,
0.5240996922
],
[
-3.0633013542,
1.311067104,
0.0126269616
],
[
-1.1258329911,
-0.1216519702,
-1.2355178428
],
[
0.3923344696,
0.7428253949,
-1.5767761635
],
[
0.8962905657,
0.8211168889,
0.9134482068
],
[
-2.2733535629,
3.4207082728,
-1.9591488547
],
[
0.1441882806,
2.1575102629,
-3.2810025376
],
[
-0.0608732419,
3.9364302265,
-3.2921057808
],
[
-0.2756482263,
3.9792858133,
0.158369253
]
] |
[
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_1683"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7733/MD_1193962690663422120107733.json
| null |
{"dipole-moment": 3.3346, "electronic-spatial-extent": 1245.6635, "enthalpy": -422.51034, "heat-capacity": 32.812, "homo-energy": -0.2427, "homo-lumo-gap": 0.22372999999999998, "internal-energy-298K": -422.511284, "lumo-energy": -0.01897, "polarizability": 75.97, "zpve": 0.154777, "hash": "11939626906634221201077333005500925569571194264740944837506569846002970145693969212570174324262236825110636351421158879914111005377006541197197938356986406", "id": "MD_1193962690663422120107733"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2089950419027493613633157
|
2089950419027493613633157637500801868965030968754322890653101005369611649159426085100234747114565600505146489705763511704375897587069035870144175703106921
| 2025-04-16T18:54:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.13511
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2930639967775595010458551
|
2930639967775595010458551151801118473273537911147793353487965529720382152935594903948973967836870349437723541403611873698414258101505077307718629563888578
|
5781372999586455320789840294213892123625697443991906879193179397374844541713682054200404489153829141220419027455675017798854388113100688295994911414248821
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.2692091325,
-0.4344879879,
1.7161894743
],
[
3.2352930127,
-0.1670886415,
0.6602746628
],
[
2.5008829056,
1.1775539123,
0.4486722104
],
[
1.4529008193,
0.1868216336,
-0.1103428351
],
[
-0.0305009957,
0.4190188105,
-0.1427676446
],
[
1.9125496639,
-0.7827584097,
0.9090240471
],
[
2.1649808144,
-0.4023190762,
-1.3649704213
],
[
3.3137765774,
0.3338837016,
-1.8191058041
],
[
3.4799202298,
-0.6634001263,
-0.7964545451
],
[
4.5008043204,
-1.5038968283,
1.7659801538
],
[
5.1933824061,
0.1047749281,
1.4851531006
],
[
3.9128767211,
-0.114225012,
2.6986700285
],
[
2.1697385383,
1.588153764,
1.4030586209
],
[
2.9336773388,
1.9315111223,
-0.2059706773
],
[
-0.3942682091,
0.7452431713,
0.8350139792
],
[
-0.2767174097,
1.1870069378,
-0.8829292224
],
[
-0.5578493673,
-0.5011531305,
-0.4165412099
],
[
1.650163379,
-1.0141331914,
-2.098178787
],
[
4.1236018026,
-1.5052111877,
-1.0287837906
]
] |
[
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_1768"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5631/MD_2544909895685250714825631.json
| null |
{"dipole-moment": 0.384, "electronic-spatial-extent": 1008.7314, "enthalpy": -422.507875, "heat-capacity": 32.14, "homo-energy": -0.23409, "homo-lumo-gap": 0.30987, "internal-energy-298K": -422.508819, "lumo-energy": 0.07578, "polarizability": 74.01, "zpve": 0.155652, "hash": "2544909895685250714825631618715197969789962790769203852153610557132186775749976547774242123987912532551967180603447728892208422042895226665299559171083648", "id": "MD_2544909895685250714825631"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2100101420294808239420121
|
2100101420294808239420121857862133102052240934785617966696421615801530399023688351464685953615543097226024591985946279461209137074065255735364382533288871
| 2025-04-17T18:48:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.662629
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1201857783946915655651481
|
12018577839469156556514816630248346433786456154465645946647917607964275832030043124565490210378931786582437504518313565888253058862080177900278743499909175
|
10128077969541550273606992381204693115944248914405573490476421704838143936662871710028037093105418429237557118174198034074985705711932456751373084726770987
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.0379843002,
-1.8340501289,
-0.9170930163
],
[
4.1220196564,
-0.4698756247,
-1.2733385973
],
[
5.0492989712,
-0.2861261361,
-2.4921760518
],
[
4.2451730393,
0.6311363793,
-3.4426477143
],
[
3.1491100897,
1.1413949447,
-2.6832845724
],
[
2.7849920842,
0.1263930478,
-1.7692902016
],
[
1.9080823186,
0.7527908217,
-0.6795155721
],
[
1.5620106351,
-0.2082111101,
0.3621166857
],
[
1.3036281637,
-1.0215489779,
1.2106401189
],
[
3.4129042805,
-1.8976452706,
-0.1840751123
],
[
4.4853993218,
0.131450764,
-0.4257813491
],
[
6.0053035836,
0.1571657324,
-2.2072951466
],
[
5.2486568024,
-1.2634205595,
-2.9373710548
],
[
4.8129647765,
1.4871632666,
-3.8151948778
],
[
3.8700532009,
0.0657062736,
-4.3084090409
],
[
2.2287025711,
-0.6826683452,
-2.2732115967
],
[
2.4517323822,
1.6006846668,
-0.24462282
],
[
0.9985200851,
1.1611324642,
-1.1343400195
],
[
1.0467383676,
-1.7181317782,
1.9703553588
]
] |
[
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_4572"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6768/MD_9009249803774293142456768.json
| null |
{"dipole-moment": 0.5696, "electronic-spatial-extent": 1271.4256, "enthalpy": -422.522815, "heat-capacity": 33.871, "homo-energy": -0.25194, "homo-lumo-gap": 0.29129, "internal-energy-298K": -422.523759, "lumo-energy": 0.03935, "polarizability": 76.65, "zpve": 0.156216, "hash": "9009249803774293142456768517386683075056238127720199749172007787743231714968879383574340462874268606193611644745006848318228340476450722268817540730845529", "id": "MD_9009249803774293142456768"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2091113311094227571621694
|
2091113311094227571621694846832550717103068039319437998856209793487995697732575814405908700333090407546847138421034574963011572942317533897304770898937673
| 2025-04-16T20:58:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.169741
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9996717360225727471430637
|
999671736022572747143063712713532218465336255825612596335121713236288249386811420596381663105622582913652343205869279396720054123297065072566181400198637
|
5336775668592637398515587632368384554228588134159682933117396424368531342846331577470636681140837702781890924090177990065962867852084205543136783714940840
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.465593796,
-0.2473389338,
-1.6883830534
],
[
1.9172686753,
-0.0496635735,
-0.2779713867
],
[
2.8153383415,
-0.6562313252,
0.8546962734
],
[
3.121116082,
0.6609638396,
1.5970344825
],
[
1.7211946171,
1.3335056015,
1.7223352526
],
[
1.9833179962,
1.4207299232,
0.2059247573
],
[
3.4095388928,
1.5881401921,
0.5032360123
],
[
4.1025692889,
0.6965471419,
2.7282701524
],
[
4.2433598344,
-0.2034305913,
3.5172250535
],
[
2.5338098044,
-1.3105942287,
-1.9397288597
],
[
1.8235241867,
0.2316183432,
-2.4358441376
],
[
3.4668493654,
0.1864793527,
-1.768009658
],
[
0.8905167049,
-0.425923247,
-0.218281039
],
[
2.3082773229,
-1.3858261036,
1.4883042255
],
[
3.7297986617,
-1.1085044597,
0.4645650188
],
[
0.8875015248,
0.7358200707,
2.0973125019
],
[
1.7769990163,
2.3075813388,
2.2093791007
],
[
1.570282974,
2.2042399209,
-0.4301717154
],
[
4.6792692345,
1.6450399781,
2.799186019
]
] |
[
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_3871"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2172/MD_5506838288675279835082172.json
| null |
{"dipole-moment": 2.626, "electronic-spatial-extent": 1150.0712, "enthalpy": -422.544241, "heat-capacity": 31.484, "homo-energy": -0.25551, "homo-lumo-gap": 0.21727000000000002, "internal-energy-298K": -422.545186, "lumo-energy": -0.03824, "polarizability": 75.46, "zpve": 0.15649, "hash": "5506838288675279835082172050646030196562714539995098267006511659446631945800932535061674908029213985845014834548878676958275087076212553300646524385733601", "id": "MD_5506838288675279835082172"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2087540871884201091592544
|
208754087188420109159254494389435378306746690281781439679848343344558389657732643070223631438720707268957502815311818554599746221341301856399802881913304
| 2025-04-16T16:25:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.561857
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1050887976559980589081781
|
10508879765599805890817811364424048636020571711895810286064706858956386980268373485065142305969043188845781011673179703261429712290013899362160246821038172
|
8026034780857436175971359415904669457665710779764402843394519670879322642940525483433963513876593610384164721351975644643227584860965118296822054724015853
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.8723974023,
-3.7117803388,
-0.0095870669
],
[
4.9308986786,
-2.21910085,
-0.2959215437
],
[
5.3328831505,
-1.8880233848,
-1.7287111904
],
[
3.5898924368,
-1.7105824633,
-0.0393134091
],
[
3.4795430374,
-0.4230163225,
0.305028194
],
[
4.3986494344,
0.3463499165,
0.4299620855
],
[
2.0253002717,
-0.0376183494,
0.5912347299
],
[
1.0281378573,
-0.6448987026,
-0.2770079563
],
[
0.1888464611,
-1.1208106995,
-0.9918469924
],
[
4.5588946334,
-3.8989733201,
1.020856657
],
[
4.1646426247,
-4.2076524628,
-0.6808912241
],
[
5.8597029739,
-4.1592151144,
-0.1570953939
],
[
5.6068262065,
-1.715723303,
0.4009276673
],
[
4.6268920833,
-2.3309502443,
-2.4380835852
],
[
5.3596205769,
-0.8069148583,
-1.8807287243
],
[
6.3298404973,
-2.2880936155,
-1.9379720458
],
[
1.8292162764,
-0.3154926529,
1.6361378565
],
[
1.9783693151,
1.0539783255,
0.5463955267
],
[
-0.5461053176,
-1.5494704197,
-1.6269399949
]
] |
[
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_1313"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1309/MD_8561171494400943583211309.json
| null |
{"dipole-moment": 1.6951, "electronic-spatial-extent": 1441.5336, "enthalpy": -422.551944, "heat-capacity": 37.118, "homo-energy": -0.25771, "homo-lumo-gap": 0.26894, "internal-energy-298K": -422.552888, "lumo-energy": 0.01123, "polarizability": 77.72, "zpve": 0.152844, "hash": "8561171494400943583211309726786919691080221682711438684183263081598368420286651530419530117547595477652606570178493091121875926670128679094880931449880366", "id": "MD_8561171494400943583211309"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2083011743208251172606777
|
2083011743208251172606777728787125527471716978436444984895811508117701962741690801358995499802816733207551732717738071938578669198148283335892362038118047
| 2025-04-16T17:11:15
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.780047
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4911745192773937321172936
|
4911745192773937321172936288858496077565621305738511767935414937986170564242544016604253534150687288386807012137342926049937800778293998899388697218915490
|
10238416479361413853053207629508372930241903971844135699617761176642556544712010392156419600242739771134785442868566665316086276538789540926076588022600177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6159223172,
0.2348027882,
0.6135322042
],
[
-0.5221482554,
0.9713008285,
0.9904316751
],
[
-0.9916908514,
1.80341209,
-0.2076828954
],
[
-1.5741954817,
3.0736414172,
0.4196272294
],
[
-0.7993567194,
3.3071005144,
1.595004349
],
[
-0.4676653894,
2.0564556736,
2.1523549512
],
[
-1.6176114751,
1.3144258903,
2.8473206998
],
[
-1.1808122972,
-0.0869134716,
3.148950953
],
[
-1.6338600639,
0.24443935,
1.7494581033
],
[
0.7794350872,
-0.4293014391,
1.290814112
],
[
-0.108069851,
2.038624781,
-0.8073820477
],
[
-1.7072024126,
1.2716333779,
-0.8402762191
],
[
-1.4848806766,
3.9569415732,
-0.217363992
],
[
-2.6359987422,
2.9400245387,
0.6748950508
],
[
0.4567624041,
2.1718220338,
2.7254734808
],
[
-2.4542796099,
1.7902415274,
3.3430352694
],
[
-0.1347500832,
-0.2957590741,
3.3721797153
],
[
-1.8726415743,
-0.6889913643,
3.728522536
],
[
-2.4782835053,
-0.2604636352,
1.2931026649
]
] |
[
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_2479"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8762/MD_6248758727115999414938762.json
| null |
{"dipole-moment": 2.0431, "electronic-spatial-extent": 982.7328, "enthalpy": -422.532454, "heat-capacity": 30.382, "homo-energy": -0.23545, "homo-lumo-gap": 0.30577, "internal-energy-298K": -422.533398, "lumo-energy": 0.07032, "polarizability": 73.6, "zpve": 0.158527, "hash": "6248758727115999414938762777817398625044870321841059210046495280558449611909020985655292029738788538133512191352500839632190745459974757085445562294199170", "id": "MD_6248758727115999414938762"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2083065828383363221736997
|
2083065828383363221736997264792662547785048862948565937158994517361823814749312720547438658665959114303079548927394049155739459615870483075769928493330063
| 2025-04-16T16:04:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.950444
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9268536888004017047104601
|
9268536888004017047104601625866164189266256794496817000723152320155140431886903883761551887141283005745680721393310530333395688396669168390115183169137819
|
1071940780640519774486983168557243821747243154899706596639316605676220312897430009055676629226119858242566060686977752323248988028777141170328903363937372
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.5176620282,
0.8040787383,
0.0456809753
],
[
-1.9034702583,
0.7828118302,
1.2777739307
],
[
-1.9087075652,
1.6973421497,
2.4892549976
],
[
-0.3805321716,
1.6505809547,
2.5755872353
],
[
-0.3876169564,
0.4833233675,
1.5478707797
],
[
0.5151924246,
0.676171526,
0.492177702
],
[
-0.3664113151,
-0.8849876068,
2.243746131
],
[
-1.6340428496,
-0.8558443517,
3.1401719037
],
[
-2.4888354617,
0.2666472442,
2.5377227878
],
[
-2.0374303832,
1.4373035324,
-0.5017479847
],
[
-2.5409116601,
2.5447419779,
2.7267971782
],
[
0.0767691879,
2.5378729477,
2.1308723313
],
[
0.0847534657,
1.4501519412,
3.5471807524
],
[
0.4594570558,
-0.0927823411,
-0.0866178196
],
[
-0.4502736291,
-1.6769128828,
1.4868226843
],
[
0.5586255027,
-1.0536939742,
2.8031681526
],
[
-2.1659479807,
-1.8111730076,
3.1168703137
],
[
-1.3837486644,
-0.6557945994,
4.1874338681
],
[
-3.5690040931,
0.2313398139,
2.6279653906
]
] |
[
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_1740"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5788/MD_1199592145535256971105788.json
| null |
{"dipole-moment": 0.4454, "electronic-spatial-extent": 955.6245, "enthalpy": -422.537994, "heat-capacity": 32.04, "homo-energy": -0.23211, "homo-lumo-gap": 0.29616, "internal-energy-298K": -422.538938, "lumo-energy": 0.06405, "polarizability": 73.71, "zpve": 0.157725, "hash": "11995921455352569711057881830976308379256922488646782642963822302846513833657123831386883126295484275585225946441668044560035294171217026250172270899019015", "id": "MD_1199592145535256971105788"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2096465666330447214492385
|
2096465666330447214492385999353166582859631474752105551859334757111164163610510021096339662797504948535916520792621898102707278669939049433206065841514436
| 2025-04-16T16:03:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.399731
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6372926267613644084802391
|
6372926267613644084802391108296207728698886680222531794094358376269115035457095534053357987716018272119090690934237823823245164600479828323784301413139753
|
2624539526907743993515250535855666801999639642869466034743371851066631572856641579874110469377812352465096221934900750358850357874944546367620620867991577
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.3139457944,
0.176279789,
0.298328849
],
[
1.1591686004,
-0.1475807654,
0.1345674248
],
[
1.7283344243,
-1.0232618657,
1.2009000676
],
[
2.8775334819,
-1.3954972141,
1.2527213278
],
[
1.8296290632,
-0.3624942618,
-1.2272000922
],
[
1.1093496077,
0.1507714,
-2.4581321876
],
[
0.7694441452,
1.5103442941,
-2.1883085581
],
[
1.6626414838,
2.0345978958,
-1.206405509
],
[
2.184454979,
0.8455901784,
-0.4244789469
],
[
-0.4947182987,
0.6884420033,
1.2502240157
],
[
-0.678141024,
0.8168190928,
-0.5046657732
],
[
-0.9144246037,
-0.740514919,
0.3007146377
],
[
0.9968541627,
-1.3281708397,
1.9829912223
],
[
2.5137763657,
-1.1982200237,
-1.3108982287
],
[
1.7792951997,
0.0734672895,
-3.3290327969
],
[
0.1786511062,
-0.3754569185,
-2.6964699111
],
[
2.5091497313,
2.5584555828,
-1.6778589259
],
[
1.1002630342,
2.76241134,
-0.6114778058
],
[
3.1340551655,
0.9136702121,
0.0923620904
]
] |
[
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_1603"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6826/MD_1127200888317210585686826.json
| null |
{"dipole-moment": 1.2903, "electronic-spatial-extent": 1115.9973, "enthalpy": -422.552409, "heat-capacity": 31.782, "homo-energy": -0.24899, "homo-lumo-gap": 0.22347, "internal-energy-298K": -422.553353, "lumo-energy": -0.02552, "polarizability": 76.16, "zpve": 0.156654, "hash": "11272008883172105856868262319012081187378719943152055867965647403574230317256974906609199399896530441021662326338720340713174646005953540436427004007107696", "id": "MD_1127200888317210585686826"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2078958642577274888615585
|
2078958642577274888615585830550126577548484720701773677710367485903320745872853913997712649667393200992162167314578446943948722685748963739338594419415627
| 2025-04-16T16:08:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.440022
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1030964447578238842738672
|
1030964447578238842738672777448896039198043915868535869039507530048108629586022717831528355770440726674960027349657886037062380904261774878914283574156174
|
6993255261591216399378744089588750488513132708517797834196106488436089663991785330711349197903921426246208819686707920415222169432855834780580919395755930
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.547078432,
-0.0796585371,
-0.0421112067
],
[
0.1468947151,
0.1169390286,
-0.0525466831
],
[
-0.3610538898,
0.7312099748,
1.1205628351
],
[
0.1284579129,
2.1068202632,
1.2922685233
],
[
0.5331503616,
3.2307817176,
1.425671784
],
[
-1.8866691436,
0.6795947376,
1.0154396856
],
[
-2.5045503143,
1.4388623857,
-0.1323669917
],
[
-2.5630134022,
-0.477224419,
1.6144210624
],
[
-2.540489685,
0.7901162645,
2.2816342767
],
[
1.8563214299,
-0.7174505295,
0.8002222736
],
[
1.8021440299,
-0.5796944366,
-0.9788760854
],
[
2.0915617615,
0.8714753687,
0.0207101606
],
[
-0.0697033166,
0.1496012344,
2.0103083804
],
[
0.8863179475,
4.2246412707,
1.5523321158
],
[
-2.10753047,
1.069426155,
-1.0816076671
],
[
-3.5904233663,
1.3204099134,
-0.1255579814
],
[
-2.2690578709,
2.5043692027,
-0.0547633844
],
[
-3.5338241056,
-0.7849728895,
1.2293290498
],
[
-1.9804090561,
-1.2666577353,
2.0875926823
]
] |
[
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_4712"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8653/MD_9557442576515943036598653.json
| null |
{"dipole-moment": 1.5468, "electronic-spatial-extent": 1245.1792, "enthalpy": -422.476556, "heat-capacity": 36.599, "homo-energy": -0.263, "homo-lumo-gap": 0.29191, "internal-energy-298K": -422.4775, "lumo-energy": 0.02891, "polarizability": 77.65, "zpve": 0.152716, "hash": "9557442576515943036598653527797704592609305149936187181593098401339610568754207679443296563444892982488764195897916912173131069517587877097913846864514395", "id": "MD_9557442576515943036598653"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2081502864726347310136199
|
2081502864726347310136199262616108063712037643998203162531390030051910674509490573280234516656257444454160464723052598551430129730519240778328620655365704
| 2025-04-16T18:54:58
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.775004
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7512354497006562896380467
|
7512354497006562896380467621720227078810959553892419227429438855118509473578749037828083983103984336838026213453666880611392019274071854387675168293071746
|
9410026872631262693760331770930899590542423622458861926122579382613331790877902253468069767974294539240219507246599529125076600699685095384078052561826190
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.8693095196,
2.4601394844,
0.7828798792
],
[
-1.3084772631,
1.1651448131,
0.9141659724
],
[
-1.9412454855,
0.2420861468,
-0.1462715189
],
[
-1.8951650764,
-1.1556711843,
0.4435527587
],
[
-0.6369952662,
-1.6318730379,
1.0875046831
],
[
-1.7116327663,
-1.000038614,
1.967003483
],
[
-1.5976486433,
0.4811491174,
2.2738408675
],
[
-2.461936031,
-1.8846005939,
2.8760014573
],
[
-2.9924709962,
-1.5317382537,
3.9021074575
],
[
-1.4207643648,
3.0462982555,
1.4002703647
],
[
-0.2212732892,
1.2159565469,
0.7530695653
],
[
-2.9821248046,
0.5526337282,
-0.2881605605
],
[
-1.4373201397,
0.3198107612,
-1.1145714468
],
[
-2.5817578025,
-1.9031672217,
0.060768254
],
[
-0.505885895,
-2.7053151248,
1.1835914455
],
[
0.2902278325,
-1.0849480833,
0.9531219861
],
[
-2.5582155725,
0.8384176444,
2.6591490152
],
[
-0.8358273866,
0.7058793217,
3.0277277158
],
[
-2.51718326,
-2.9462941859,
2.5347786308
]
] |
[
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_4193"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3726/MD_3671575721580082625663726.json
| null |
{"dipole-moment": 2.9837, "electronic-spatial-extent": 1209.176, "enthalpy": -422.566511, "heat-capacity": 32.268, "homo-energy": -0.24652, "homo-lumo-gap": 0.23092, "internal-energy-298K": -422.567455, "lumo-energy": -0.0156, "polarizability": 76.59, "zpve": 0.157175, "hash": "3671575721580082625663726670505915245535882128746891196492020310916109369359190636118438247112023329706328237795121809330716017893468320466757331629928793", "id": "MD_3671575721580082625663726"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2082726852808128774441951
|
2082726852808128774441951482996607897114340588304218175347662055023739780097763533116331594229081705624272120340778192872702372125888846580853711379654773
| 2025-04-16T20:03:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.145849
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1289604860299257468856054
|
12896048602992574688560547538258911060408101516077836749176817676336767497209872047888967667911569525504119596909830349304914407076678807502590192327402374
|
9277833546360542262184427201664847998713634302809067516713249128373223250229928297308399678576133268517468040214284651869344139531819671175482499003723226
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3585304195,
0.2760357538,
-0.4802276481
],
[
0.4118165831,
0.069260985,
0.58317217
],
[
-0.5270621741,
1.2434121763,
0.7462907725
],
[
-2.0414149514,
0.9986239841,
0.7602762812
],
[
-2.8640341831,
2.0972622277,
1.3378364244
],
[
-2.7468255981,
3.2244103487,
0.6286923929
],
[
-1.8599843863,
3.0431100171,
-0.5827225176
],
[
-1.3583907366,
1.6024379218,
-0.4585473886
],
[
-1.169820215,
0.8875135342,
-1.6375846576
],
[
1.870319758,
1.063846205,
-0.2677838268
],
[
-0.1376078017,
-0.828945336,
0.2915109139
],
[
0.9350279706,
-0.1500204931,
1.5234628802
],
[
-0.1639143887,
2.0556069851,
1.3740231459
],
[
-2.3839192815,
-0.0304856624,
0.7730643708
],
[
-3.4597359065,
1.9780893303,
2.2358279958
],
[
-3.222382315,
4.1685043036,
0.8681323924
],
[
-2.4194146958,
3.1552349257,
-1.521144326
],
[
-1.039324231,
3.7711994963,
-0.6191846105
],
[
-0.2207651464,
0.7057201767,
-1.706640875
]
] |
[
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_5496"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4333/MD_5990136536394469925584333.json
| null |
{"dipole-moment": 2.5053, "electronic-spatial-extent": 1160.5107, "enthalpy": -422.544035, "heat-capacity": 32.659, "homo-energy": -0.22286, "homo-lumo-gap": 0.23944000000000001, "internal-energy-298K": -422.544979, "lumo-energy": 0.01658, "polarizability": 76.51, "zpve": 0.157467, "hash": "5990136536394469925584333361737946672563558724966934025181818830416484270851786881106822416958594324922742315472967640602458301656007171914456298834591306", "id": "MD_5990136536394469925584333"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8706906207673427961072870
|
8706906207673427961072870701088955415654608918246518768532344494554020191510532948923592630783698073690086162167978688335669421806513046085824507759929202
| 2025-04-16T15:43:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.15706
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1235129037324611227078299
|
12351290373246112270782999588058115729070046561219873769288551613479620110380915492549327041170308579611634123036643313566344899183487938332090528790157680
|
3489254161998986502069527998729209447958277563731005602121319568966526524756157989107030813109270343521378965661665897676573639694950412282695470726739134
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4422938016,
-1.0201258014,
0.0080291431
],
[
0.4590280316,
0.1716835572,
0.1758653075
],
[
-0.3018475883,
0.9060253107,
1.2633642886
],
[
-1.122046244,
2.0585561957,
0.7200158208
],
[
-1.3630296954,
3.3010295155,
1.5679207425
],
[
-0.5405720344,
3.3867871972,
0.3065059318
],
[
-1.141938785,
3.8526987306,
-0.869365147
],
[
-2.3608289141,
3.1297750635,
-1.0541654399
],
[
-2.1889674131,
1.773040042,
-0.3348828602
],
[
1.0625285727,
0.8363135743,
-0.4852207008
],
[
-0.9193988257,
0.1816095847,
1.804987265
],
[
0.4448025093,
1.2962920969,
1.9697082746
],
[
-2.3514512098,
3.7476047635,
1.5876323547
],
[
-0.8300211884,
3.3620619858,
2.5112390446
],
[
0.5150977064,
3.6298344924,
0.3473262164
],
[
-3.2011957399,
3.6940455712,
-0.6274490352
],
[
-2.5334031593,
3.0340970636,
-2.1292185918
],
[
-3.1339467945,
1.4139342386,
0.0842642803
],
[
-1.8224890896,
1.0060594281,
-1.0262519449
]
] |
[
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_0902"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4025/MD_2587543735458944212904025.json
| null |
{"dipole-moment": 2.1435, "electronic-spatial-extent": 1244.9722, "enthalpy": -422.54266, "heat-capacity": 31.403, "homo-energy": -0.23684, "homo-lumo-gap": 0.21123, "internal-energy-298K": -422.543604, "lumo-energy": -0.02561, "polarizability": 74.97, "zpve": 0.156571, "hash": "2587543735458944212904025050963110565246420967114567137259352026702022217914246647819967169161428496157190584426609214133238050902009472522571549343953349", "id": "MD_2587543735458944212904025"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8706414358999552650490050
|
8706414358999552650490050893649523098515140064286838009057548715956688908601029050936061249422958466378664327234901243663773971967072372923935113361067624
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.487098
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9538414796586274180448271
|
9538414796586274180448271829932449790962928889284584291860228686359782935244786820257161508221148854941795778819420490608668827763441124239730898907981661
|
2743703167648451643052633832094597307207282646298304783886156951864720368135564859604557170753736035992447005136198045281371505017220858696512220505187650
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.4751677171,
-1.2448206773,
0.6119702883
],
[
-2.326698133,
-0.4662763463,
0.0133098864
],
[
-2.582788302,
0.1779242289,
-1.3772259695
],
[
-1.6154290913,
1.3966018908,
-1.3567392472
],
[
-0.9671564044,
1.232680928,
0.0426319235
],
[
-2.0284204759,
0.6927980376,
0.8313006034
],
[
-0.0081651548,
0.037512589,
-0.0564795054
],
[
1.187204482,
0.0481275186,
-0.1709886324
],
[
-0.9525461317,
-1.1755672688,
-0.0059430315
],
[
-3.2216440756,
-1.6003413603,
1.6147850845
],
[
-4.3661134333,
-0.6141657115,
0.6841453428
],
[
-3.7152804442,
-2.112246588,
-0.010476375
],
[
-2.3816545051,
-0.5159736991,
-2.1973255753
],
[
-3.6242556636,
0.4979770184,
-1.4563396095
],
[
-0.8796646678,
1.3892636944,
-2.1648683246
],
[
-2.1601816569,
2.3419413868,
-1.4018867155
],
[
-0.5470488136,
2.1281059844,
0.496463086
],
[
-0.7770108203,
-1.8529865149,
-0.8452324847
],
[
-0.7906631614,
-1.7295098306,
0.9247855357
]
] |
[
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_2268"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5834/MD_1894142327603029107945834.json
| null |
{"dipole-moment": 2.7639, "electronic-spatial-extent": 1023.3389, "enthalpy": -422.594381, "heat-capacity": 30.86, "homo-energy": -0.23136, "homo-lumo-gap": 0.21438000000000001, "internal-energy-298K": -422.595325, "lumo-energy": -0.01698, "polarizability": 74.09, "zpve": 0.157871, "hash": "1894142327603029107945834869367925300572615181768699562919208610622284121495370395845119687087951351066884010542356646340294184209928965638662589522299233", "id": "MD_1894142327603029107945834"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8710716141854701273250391
|
8710716141854701273250391800475731119969639201126892945625646314692732643923558964905915453739796235837998956537124386154506658786206959917085631317593864
| 2025-04-16T21:43:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.71258
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1146990525634098196750546
|
1146990525634098196750546037529856564163666462694445318091877577277380565905213678846269351049413604868033120792867949978253488306469443644651516597657805
|
12627851165066092366287526309730632439168761119687395847048672991422635237505887261565858688254871042123914791411758586213078673597818308154455980643462
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4400086554,
-0.0667068052,
-0.3429747109
],
[
0.0434245497,
0.0230965754,
-0.1579412906
],
[
-0.3131676106,
0.5939621178,
1.064651302
],
[
-0.3067732657,
2.1603598829,
1.2182826927
],
[
-1.5278227521,
2.1716347157,
0.2367635254
],
[
-1.8114474465,
0.9706351985,
1.2045191644
],
[
-1.3385845947,
1.9092959261,
2.3232053148
],
[
-1.3475473172,
1.9016571129,
3.7779838283
],
[
-2.1032283865,
2.8688107037,
3.0023566066
],
[
1.9177371904,
-0.6475729506,
0.4611493557
],
[
1.6082788944,
-0.5764139426,
-1.2943153301
],
[
1.9136176808,
0.9251669378,
-0.38077662
],
[
0.1329645637,
0.0357270885,
1.9010257035
],
[
0.5469897228,
2.8367649648,
1.2416696699
],
[
-2.2017585979,
3.0251129083,
0.3187683659
],
[
-1.3130088306,
1.9042956235,
-0.7960287808
],
[
-2.6634486256,
0.2921063896,
1.2058955466
],
[
-1.9531698265,
1.1778448033,
4.3212782929
],
[
-0.5107961533,
2.3179313797,
4.3370746239
]
] |
[
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_5533"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1611/MD_4474496623468010325451611.json
| null |
{"dipole-moment": 2.2248, "electronic-spatial-extent": 1239.1178, "enthalpy": -422.454405, "heat-capacity": 31.169, "homo-energy": -0.24995, "homo-lumo-gap": 0.34164, "internal-energy-298K": -422.455349, "lumo-energy": 0.09169, "polarizability": 76.58, "zpve": 0.156353, "hash": "4474496623468010325451611200636624422629413531150900651870174770370421115663982411910538368376510619996729741626711030795285514365779023121892169203810411", "id": "MD_4474496623468010325451611"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8710306949373954254337332
|
8710306949373954254337332911731169484409965884081698573899176761358329451589583436940929392101618791045901718009450505940452129942638098946867583195995364
| 2025-04-16T20:11:54
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.975669
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8001670764953044909679141
|
8001670764953044909679141573333561923862182346096962090669842390681966290028783764488404048142294378563133341000339625018832278718490452456410411381079429
|
12054746062670034853004474942456051688227375835058409120800612097186576886001213311477522039795296297176501691252384772651704212405819115732625194271795218
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0841442261,
2.961005253,
2.3186254902
],
[
0.8369275886,
1.5988782274,
1.9887831348
],
[
-0.5524723339,
1.1761436877,
2.5218708781
],
[
-1.0555863914,
-0.202873521,
2.1589670103
],
[
-0.9436190262,
-0.7926061075,
0.967244362
],
[
-0.2036857088,
-0.1850913811,
-0.1911797788
],
[
1.3257941947,
-0.1028871673,
0.0565977784
],
[
1.0016049227,
1.3454042518,
0.4756717492
],
[
-0.2826701018,
1.2679636906,
-0.1984331513
],
[
0.3954173601,
3.4906340585,
1.9005117044
],
[
1.621460082,
1.0443745536,
2.5169694113
],
[
-0.5332134599,
1.2906120491,
3.6096245231
],
[
-1.2736915427,
1.9141887847,
2.1456212609
],
[
-1.5848249179,
-0.7328194421,
2.9472531367
],
[
-1.3542608829,
-1.7881053229,
0.8165558383
],
[
-0.5315552155,
-0.6019028527,
-1.148164408
],
[
1.7458299455,
-0.775390463,
0.8054862482
],
[
1.9120216297,
-0.1457632199,
-0.86330221
],
[
1.6318985917,
2.136107581,
0.0563729324
]
] |
[
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_4334"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1705/MD_1142573774517749898171705.json
| null |
{"dipole-moment": 1.3768, "electronic-spatial-extent": 1031.822, "enthalpy": -422.539224, "heat-capacity": 30.515, "homo-energy": -0.24382, "homo-lumo-gap": 0.24783, "internal-energy-298K": -422.540168, "lumo-energy": 0.00401, "polarizability": 75.3, "zpve": 0.158993, "hash": "1142573774517749898171705205847294433878366794459739317325863436663044248998318531137069757731496861956204617376026183457062848788689264682068115385444422", "id": "MD_1142573774517749898171705"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8709704954300972537173324
|
8709704954300972537173324884026879756629717485669453594190756255745983495500044081619080137916691912605379471674645335281540808520115456330848080931250318
| 2025-04-16T18:29:47
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.260962
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7328977475597594334019914
|
7328977475597594334019914144990840418191941226739059211693779329795557667306929770598728871153659402115717635505749535993219818787020352901804640928498517
|
582963408842707972643703268471798565752122888475666295400351747415634755420627694017187506579657314151176908991210571759615949313910903174344614630692056
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.3958452677,
-0.8279114651,
-0.9127927594
],
[
2.2147875229,
-0.5583716939,
0.5534181661
],
[
3.0833233471,
0.4304392959,
1.3991911905
],
[
2.5643450704,
-0.5674478403,
2.4725516425
],
[
2.6821309469,
-1.6219643249,
1.4642278632
],
[
1.0520684704,
-0.2817810555,
2.4523532561
],
[
0.7997216634,
-0.2789898623,
1.1404069855
],
[
-0.4475340483,
-0.0489627256,
0.3597973859
],
[
-0.330918094,
1.0688245661,
-0.5242614645
],
[
1.8673807696,
-1.7438328383,
-1.1975896352
],
[
1.9812244534,
-0.00121615,
-1.4957785856
],
[
3.4531817591,
-0.9536945629,
-1.1593591972
],
[
4.1517805564,
0.3179457299,
1.1982091957
],
[
2.7840016542,
1.4792848299,
1.4622584477
],
[
3.0731063617,
-0.7757180049,
3.4123944404
],
[
0.3941848542,
-0.1321706771,
3.2968765801
],
[
-0.6614617491,
-0.9026249359,
-0.2941554496
],
[
-1.3046746251,
0.0645566773,
1.0398845663
],
[
-0.1224540808,
1.8374337874,
0.0175638814
]
] |
[
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_5347"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6079/MD_3863333576794445569686079.json
| null |
{"dipole-moment": 2.1067, "electronic-spatial-extent": 1096.538, "enthalpy": -422.510807, "heat-capacity": 32.762, "homo-energy": -0.23051, "homo-lumo-gap": 0.22527999999999998, "internal-energy-298K": -422.511751, "lumo-energy": -0.00523, "polarizability": 76.24, "zpve": 0.156327, "hash": "386333357679444556968607917285846759872921546325473699563733954504040753571599141778028520940228568027506576754697059774202752695655184969933361658367579", "id": "MD_3863333576794445569686079"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8711151955952561726604789
|
8711151955952561726604789875002453310707763218374758516819629104781243416518644788845776479333154274033320351160929337011283922502848188390030985757596723
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.566619
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5719505243584682757794908
|
5719505243584682757794908070809364107470773538773109477589109852530244072763229726239074689680516096353586641529725566393460129092440599167386616668509601
|
10387351625477908618801582110163095839095664581065135913661537911451652809334463967437555539612205099587530932177783207322659575115866396989610880895976939
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1621021596,
-3.3296020251,
-1.4823722088
],
[
-1.233932132,
-1.8341953987,
-1.2743619405
],
[
-2.3089815495,
-1.2148512996,
-0.4460643192
],
[
-2.8070404732,
0.1650902133,
-0.8300870257
],
[
-1.7613435001,
0.9498156594,
-1.3800519194
],
[
-0.7311997986,
1.2249507869,
-0.4502265354
],
[
-0.1532665369,
0.0010080938,
0.2690414129
],
[
0.8167966694,
0.1223846013,
0.984910206
],
[
-0.8912144715,
-1.2771056704,
0.1139410607
],
[
-1.5246194261,
-3.8711302323,
-0.6025192851
],
[
-1.7760817154,
-3.6329484956,
-2.3374629072
],
[
-0.1345346693,
-3.6543535661,
-1.6755018679
],
[
-0.8928710941,
-1.2319780884,
-2.1104360351
],
[
-3.0436756002,
-1.8682364206,
0.0167318612
],
[
-3.5740859672,
0.1014473907,
-1.6086717756
],
[
-3.2515925883,
0.6710932645,
0.0436791097
],
[
0.0693059192,
1.7303511128,
-0.9967196288
],
[
-1.0804053021,
1.9153732947,
0.3371601347
],
[
-0.6527507647,
-2.0132515807,
0.8742113336
]
] |
[
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_3410"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9735/MD_4979317753480793379399735.json
| null |
{"dipole-moment": 2.9971, "electronic-spatial-extent": 1156.8286, "enthalpy": -422.559263, "heat-capacity": 31.463, "homo-energy": -0.23033, "homo-lumo-gap": 0.21551, "internal-energy-298K": -422.560207, "lumo-energy": -0.01482, "polarizability": 76.77, "zpve": 0.157618, "hash": "4979317753480793379399735046313980162486751665081085670541391684692751896216434066509378870860610970429721931092945702554862630493502792148358455984772837", "id": "MD_4979317753480793379399735"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8711867991230987316983919
|
871186799123098731698391944259198802000170895103494711194108850303357121726987310535947364450966224529264979247358106679799239757638091770652374309225440
| 2025-04-16T21:37:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.506817
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9681973882322630842597236
|
9681973882322630842597236734559837597052948463924816302900368319343339393970020708021212027684918781129736139047462014278575103551719397488003078474530604
|
5022530503316268833633383043207964448573488919095150270334285371208039399239342941768450018050340606552903696254800323457967341732535434003051025440910618
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0186695913,
0.0987175501,
-0.136692569
],
[
1.4905152155,
0.0871945767,
-0.0176181427
],
[
2.2491192295,
-0.8926120697,
-0.8510417511
],
[
3.6581665342,
-0.6708067504,
-0.7493550074
],
[
3.6362983699,
-1.0186098125,
0.6749624595
],
[
4.3150070176,
-0.0111062728,
1.5764589824
],
[
4.2338054752,
-2.4177948599,
0.8062226818
],
[
4.7822897616,
-2.8355314065,
1.7916441988
],
[
2.1018821681,
-1.1422501164,
0.6353362914
],
[
-0.4875800637,
0.4286011906,
0.7960791439
],
[
-0.3421827394,
0.7739768761,
-0.9353825638
],
[
-0.4070252613,
-0.8995253881,
-0.3661818422
],
[
1.9561592188,
1.0550134329,
0.1537288435
],
[
1.8749755542,
-1.4076942976,
-1.7284548151
],
[
4.3617155929,
-0.4091587946,
2.5931938765
],
[
5.3400653414,
0.1650988461,
1.2364042001
],
[
3.7815964099,
0.9412469513,
1.5819024393
],
[
4.1009012995,
-3.0346316966,
-0.1094721608
],
[
1.5156718473,
-1.8669615185,
1.185155155
]
] |
[
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_2965"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5228/MD_1078460125141225107515228.json
| null |
{"dipole-moment": 2.8898, "electronic-spatial-extent": 1260.0371, "enthalpy": -422.51796, "heat-capacity": 34.069, "homo-energy": -0.23631, "homo-lumo-gap": 0.20554, "internal-energy-298K": -422.518904, "lumo-energy": -0.03077, "polarizability": 76.5, "zpve": 0.153826, "hash": "10784601251412251075152284652871084093629921658876132181819289580878892527900808881405946052672187336055031860467351633971365108559604062232084911734108944", "id": "MD_1078460125141225107515228"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8705115718726956686105381
|
8705115718726956686105381598136781308017048830036681146601294526301179132821982665520135516156879260784160782976743099677272904634233020870094466797333675
| 2025-04-16T17:23:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.878987
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4488101241718035219957547
|
4488101241718035219957547516994252706324169347095999171030146899573958933216379454031954906357964538347028841786922706618540143484903426791019643761991891
|
13210251880183421727531755672791562467795461768060602145492896173649698052661853303975922087453570301597312015607479922163342894960784097820822815003025935
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
5.6229529525,
-4.964487207,
-1.1472902368
],
[
5.7066921096,
-3.531164601,
-0.6620735114
],
[
6.7670099897,
-2.9636785862,
-0.4979842317
],
[
4.4071442178,
-2.8492946039,
-0.3810433889
],
[
4.3534255348,
-1.3400764146,
-0.5283712094
],
[
4.3659628439,
-1.9309863058,
0.8420697489
],
[
3.139602833,
-1.9095727996,
1.6853210149
],
[
3.1325457908,
-1.3353066172,
3.0373996856
],
[
3.1354953073,
-2.7503633238,
2.8430097619
],
[
5.0923512439,
-5.5799580347,
-0.4116261653
],
[
5.0465694085,
-5.0157635478,
-2.0783644233
],
[
6.6244401855,
-5.3635172888,
-1.3104275463
],
[
3.5039903952,
-3.4088905859,
-0.6002026891
],
[
5.2660731685,
-0.8684936205,
-0.873492769
],
[
3.4291502079,
-0.9127842938,
-0.9022979385
],
[
5.3060695231,
-1.873195155,
1.3817511667
],
[
2.1978574688,
-1.9140050937,
1.1318751869
],
[
4.0524453085,
-0.9175727575,
3.4448002965
],
[
2.2128963908,
-0.9171118131,
3.4447457485
]
] |
[
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_1116"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4504/MD_4576630591184107278504504.json
| null |
{"dipole-moment": 2.5672, "electronic-spatial-extent": 1488.8021, "enthalpy": -422.530249, "heat-capacity": 33.453, "homo-energy": -0.2455, "homo-lumo-gap": 0.23215, "internal-energy-298K": -422.531193, "lumo-energy": -0.01335, "polarizability": 78.49, "zpve": 0.154814, "hash": "4576630591184107278504504501835014383818423934931992891244564706642811530945153017931331030197398613978844506301201182784365792496191021449107122792638489", "id": "MD_4576630591184107278504504"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8688112335212833766252028
|
8688112335212833766252028071662078392071419002864806320040653927111521919629723783053790884458557711086952075706905395034258413572224803899964653659672157
| 2025-04-16T17:29:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.890108
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1066423518674061266471594
|
10664235186740612664715944382259919524033699269816846037502478162473423105296964798349621062208539093686305138781637207178582548821607898200693281974696306
|
1986696053566146463505540122905681511658724031994657899057459541782099368528532549106239511391502072610719580162215405172502326028250333611519270839581830
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.2529248404,
-1.1620404617,
-1.5614728862
],
[
-2.821600961,
-0.6891368061,
-1.3972060944
],
[
-2.7234264958,
0.7590835018,
-1.3464758396
],
[
-2.2133197751,
0.7379877516,
0.0038776423
],
[
-0.7801459845,
1.2423630849,
0.0923391368
],
[
0.0983809576,
0.0303097988,
-0.2439556214
],
[
1.2316228506,
0.0645235468,
-0.6425127715
],
[
-0.7144024172,
-1.2452853495,
0.0369190504
],
[
-2.1838906402,
-0.8241559188,
0.0062036276
],
[
-4.8816356251,
-0.8015076645,
-0.7410460292
],
[
-4.6698526402,
-0.7883381706,
-2.5015962116
],
[
-4.2957149537,
-2.2568692009,
-1.5782864586
],
[
-2.1960604166,
-1.0852424954,
-2.2095089631
],
[
-2.8987648889,
1.2356492271,
0.697282766
],
[
-0.5790353975,
2.0807219698,
-0.5777434118
],
[
-0.5360299388,
1.5617861896,
1.1146841786
],
[
-0.4517762966,
-2.0313485507,
-0.6759363411
],
[
-0.4223673106,
-1.6044202391,
1.0323001463
],
[
-2.8047897762,
-1.3335757628,
0.7437007804
]
] |
[
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_4109"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0857/MD_1278339914951227382970857.json
| null |
{"dipole-moment": 3.229, "electronic-spatial-extent": 1181.0188, "enthalpy": -422.570689, "heat-capacity": 31.034, "homo-energy": -0.23881, "homo-lumo-gap": 0.21963, "internal-energy-298K": -422.571633, "lumo-energy": -0.01918, "polarizability": 74.89, "zpve": 0.156949, "hash": "12783399149512273829708573132279962070318012996624905070145685441248028054333385708632624410247184801596379788014052765287583488388066996178995751228533674", "id": "MD_1278339914951227382970857"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8693468665383951955179139
|
86934686653839519551791397001209333433610050465881207564387001539303960785889247531591004496615871824008408978834449283703228813255215205277321240105174
| 2025-04-16T18:03:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.989574
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3667453632874902981299540
|
3667453632874902981299540532647765842723116049643733347549737799711386057475073111533050848977758377767189456329232330059278252502228095449539212967747512
|
13026116093309257175305105338322742233907065937685532331861575331560780036454007799106488694652831369720382289000956583873224111306077473066532890446655965
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.316436079,
-2.9456421669,
-1.0834805056
],
[
-0.9357495752,
-2.0963109888,
-1.0988456487
],
[
-2.1641108814,
-2.596888148,
-1.7325516044
],
[
-1.3452832941,
-1.6252146675,
-2.39259684
],
[
-1.0271479077,
-1.0620361337,
0.0064476651
],
[
-2.120574142,
0.0491868705,
-0.0501504567
],
[
-1.0462476906,
1.1471193824,
0.2131005797
],
[
0.0282375937,
0.0725322295,
0.0024642239
],
[
1.2114343008,
0.0979061226,
-0.1759086099
],
[
0.357938537,
-3.5528483457,
-0.1723783332
],
[
0.3343066617,
-3.6128765474,
-1.9486076041
],
[
1.2048492932,
-2.3089811887,
-1.1044099938
],
[
-2.1675431294,
-3.5873791691,
-2.1860937424
],
[
-3.1369965462,
-2.2374003042,
-1.3998187696
],
[
-1.0026107978,
-1.5705235351,
0.9790464768
],
[
-2.546490573,
0.1284838512,
-1.0513556521
],
[
-2.9200823276,
-0.0270172132,
0.6869910458
],
[
-1.0057298005,
1.9974660669,
-0.4720090144
],
[
-1.0397576499,
1.5281552353,
1.2396950136
]
] |
[
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_1648"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0540/MD_6451586980880219828090540.json
| null |
{"dipole-moment": 3.2736, "electronic-spatial-extent": 1158.2725, "enthalpy": -422.536272, "heat-capacity": 33.13, "homo-energy": -0.23999, "homo-lumo-gap": 0.21742, "internal-energy-298K": -422.537216, "lumo-energy": -0.02257, "polarizability": 75.65, "zpve": 0.154975, "hash": "6451586980880219828090540002971581811993772190342713678215556257017127269100892214816477333327271476993571197075252481525377979149054955282053706755459727", "id": "MD_6451586980880219828090540"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8691770644861568756945445
|
8691770644861568756945445798002786949735106087095626247331060027561072456549236041489638441322002773487634258467721497174308396492713534925001930393541708
| 2025-04-16T18:57:04
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.80099
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8588283649934091880551342
|
8588283649934091880551342092740208217757063812098064461980706131378523058929496538674673569915216683381156578844958942783162553158193925322842337646111830
|
1275895345236692842385961358969910055028322401847187068349012421522114887060390984181916957451194459943805026739454504355461587316917050389524284652061589
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3878077444,
0.1387092401,
-0.1281190206
],
[
-0.0196939334,
-0.0249535889,
-0.0196333853
],
[
-0.5589871879,
0.5743777891,
1.09460797
],
[
-0.7298485627,
2.059928207,
1.262352221
],
[
-1.9470933112,
1.1518936618,
1.2421342755
],
[
-2.0949095136,
0.3736350918,
2.5851708303
],
[
-1.0373313569,
0.7557491993,
3.4878279131
],
[
-0.7616500566,
-0.207392876,
2.4580807485
],
[
-0.1712110218,
-1.5314609115,
2.8082246052
],
[
1.9172602695,
-0.3167775275,
0.7197240941
],
[
1.694754013,
-0.3614900901,
-1.0492643643
],
[
1.6620749223,
1.2004911328,
-0.18134633
],
[
-0.4349417565,
2.5712619039,
2.1698806576
],
[
-0.5964158538,
2.616593754,
0.339463121
],
[
-2.7279900952,
1.2323881909,
0.498515167
],
[
-3.0091192504,
-0.0086195553,
3.0240484277
],
[
-0.6999866495,
-1.9736349474,
3.6568823553
],
[
-0.2387216678,
-2.2106405784,
1.9530593344
],
[
0.8862486181,
-1.4319815857,
3.0788834893
]
] |
[
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_5115"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3429/MD_5504797479185732160873429.json
| null |
{"dipole-moment": 1.2052, "electronic-spatial-extent": 1081.7273, "enthalpy": -422.456544, "heat-capacity": 33.498, "homo-energy": -0.22634, "homo-lumo-gap": 0.2944, "internal-energy-298K": -422.457488, "lumo-energy": 0.06806, "polarizability": 75.07, "zpve": 0.154274, "hash": "5504797479185732160873429828541983412597894014500946932494968941729485667102279459552850711817016710595932673558942623161198818539565526604500233376375319", "id": "MD_5504797479185732160873429"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8690327622978279470704152
|
8690327622978279470704152760601923787281686035741790404832507675053880522010010483065657010062998965809034942632529780660766376103066610453701906614272058
| 2025-04-16T16:01:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.420358
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8867208813290197522020526
|
8867208813290197522020526306420287316863828420219864163611389040857329879716582652650304167263403906301590691799068461865581311812494823156880553215531146
|
3554024637798548668605592097334914425435774154920833309512793085811594778866346567623646084118943188540007010778551888444804564519718856041973982655283280
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.106988085,
0.175678761,
-0.5633940942
],
[
1.4417533691,
0.0261428215,
0.1235439352
],
[
1.8495204694,
-1.295926091,
0.7175206476
],
[
2.6176471865,
-0.7605943357,
-0.4767137414
],
[
3.8256994674,
-0.0883141072,
-0.2548941685
],
[
3.6114451723,
0.901992827,
0.7541457741
],
[
2.1131257693,
1.263858504,
0.7104556456
],
[
2.5419545453,
-1.4233339305,
-1.7939990541
],
[
1.6436724834,
-2.1574962188,
-2.1381473687
],
[
-0.6830154324,
0.369807854,
0.1710393353
],
[
0.117974779,
1.0123850241,
-1.2708087114
],
[
-0.1527351647,
-0.7318235053,
-1.1132433589
],
[
2.3689248535,
-1.3345748461,
1.6693129065
],
[
1.2056388123,
-2.1427969003,
0.5051955982
],
[
3.8892030093,
0.4972469664,
1.7364813653
],
[
4.2712766622,
1.7468933719,
0.5409963163
],
[
1.7335078978,
1.5311449904,
1.7017018105
],
[
1.9319731114,
2.1138833289,
0.0437525056
],
[
3.3908428939,
-1.1734078544,
-2.4655495529
]
] |
[
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_1902"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5496/MD_1197786203440937648535496.json
| null |
{"dipole-moment": 3.1732, "electronic-spatial-extent": 1073.1659, "enthalpy": -422.553668, "heat-capacity": 32.473, "homo-energy": -0.23902, "homo-lumo-gap": 0.21269000000000002, "internal-energy-298K": -422.554612, "lumo-energy": -0.02633, "polarizability": 76.39, "zpve": 0.156168, "hash": "11977862034409376485354966779428709092070546206627218016257574781583867320724657460594714415011595169238464495405693203879666500004635300129939069343341655", "id": "MD_1197786203440937648535496"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8692873510465484418697315
|
8692873510465484418697315054500407339632799504509701395561216254612053372502347903839893487576083954350027847496305338825139078801619964282305690779256372
| 2025-04-16T18:47:30
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.629486
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7086267645817620884270504
|
7086267645817620884270504808563200747321702551639333566777420878710554773054718490462128250254361515613168045389367984200534290760644450630325755980738275
|
6916714629939443328467377363544945659939899710291030653310788838937643731338496457735668535443340072346243081887301311034317907903103742528740360081638372
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1301226506,
0.2638527739,
-0.030871108
],
[
1.5701921629,
-0.2438371518,
-0.0717796808
],
[
2.4082597042,
0.3643623367,
0.9218442375
],
[
2.7928234187,
1.645897192,
0.4321422389
],
[
2.8342213978,
1.5290198199,
-1.1280584493
],
[
2.046718154,
2.5483829267,
-1.8022471676
],
[
1.3881898671,
3.3891634372,
-2.3557260187
],
[
2.335546456,
0.0616524604,
-1.3680500235
],
[
3.429512087,
-0.82145811,
-1.5273125351
],
[
-0.2777551569,
0.1395221201,
0.9760933469
],
[
0.0565643863,
1.3185822868,
-0.309260861
],
[
-0.4898034904,
-0.3096813584,
-0.7274060818
],
[
1.5926802843,
-1.3194708192,
0.1280569279
],
[
2.0785364213,
2.4190954656,
0.7387155451
],
[
3.7681314912,
1.8860022198,
0.8626487665
],
[
3.8642296666,
1.5715355928,
-1.4936101913
],
[
0.8131084111,
4.1332312145,
-2.8489365816
],
[
1.7301383267,
-0.0211293676,
-2.2716981794
],
[
3.8562322315,
-0.8938745293,
-0.6643461949
]
] |
[
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_4375"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9072/MD_3540584272951626302089072.json
| null |
{"dipole-moment": 0.9457, "electronic-spatial-extent": 1135.0597, "enthalpy": -422.522967, "heat-capacity": 34.651, "homo-energy": -0.2498, "homo-lumo-gap": 0.29251, "internal-energy-298K": -422.523911, "lumo-energy": 0.04271, "polarizability": 76.32, "zpve": 0.155952, "hash": "3540584272951626302089072696290273115472014196324688458991805701251283409314127655983157255624286439701314309346902526639550451130693200446725088080422823", "id": "MD_3540584272951626302089072"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8696264932806418123810867
|
8696264932806418123810867750615897920385555685823822119352346572541530920450935215065872832633336219489341213274286911080582011580597706801744784175204511
| 2025-04-16T15:42:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.39964
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4121327386838750053219439
|
4121327386838750053219439992289235165980044096390673311365667739877408156269289092549035551953358174679963278538869729539896128733966956968706289648971543
|
1100234637156675505637973740900270719712440731172415906597430877642639188130284334381250071240329075503469920743833458140556471059424158470368019081138765
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3613139424,
1.1997455555,
0.0002386999
],
[
1.0543141894,
-0.2893253606,
0.0931770351
],
[
1.7501152837,
-1.1515178745,
-0.9649979685
],
[
2.002728649,
-2.4964002583,
-0.2631766314
],
[
1.4276750553,
-2.427783246,
1.0420567607
],
[
1.9398912495,
-1.0693294076,
1.1045931891
],
[
2.969670547,
-1.379049268,
-0.0648126988
],
[
4.4411890668,
-1.2310084274,
-0.2623592436
],
[
5.2203057279,
-2.0988115229,
0.5499465018
],
[
1.0115736372,
1.7278439616,
0.8941704359
],
[
2.4370996036,
1.3810344989,
-0.1018167134
],
[
0.8668875983,
1.6510026156,
-0.8660594149
],
[
-0.0193234605,
-0.4615096271,
0.2329851652
],
[
1.7330203473,
-1.0479318989,
-2.0436043404
],
[
2.0891962358,
-3.4563187731,
-0.7547189132
],
[
2.1283936155,
-0.7170729279,
2.1187862897
],
[
4.6917891819,
-1.489140442,
-1.2976361893
],
[
4.7387898972,
-0.179543663,
-0.1159738804
],
[
4.9674170226,
-1.9508558441,
1.4668007765
]
] |
[
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_4966"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7273/MD_5329722130829878340867273.json
| null |
{"dipole-moment": 2.0198, "electronic-spatial-extent": 1138.6118, "enthalpy": -422.478799, "heat-capacity": 32.189, "homo-energy": -0.22984, "homo-lumo-gap": 0.29505, "internal-energy-298K": -422.479744, "lumo-energy": 0.06521, "polarizability": 74.59, "zpve": 0.156158, "hash": "5329722130829878340867273256052634347172049470165954973008844350456991735045482929502246792026451516426000498622356548403098397286686298501943623551735077", "id": "MD_5329722130829878340867273"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8698068171812181881649608
|
8698068171812181881649608743715846962657993874510907752303494754896574261228379142048876158785254969978465694394495106332710653289615758610005174768424351
| 2025-04-16T15:42:59
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.225742
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1001298146611585563313005
|
10012981466115855633130058472684384248259035454793503995509308262871542290599745236842937902358484357881089179014042573491924268314562404647827277931926454
|
5083795466708369724682154755003597673613447080042948083264058194300021436057095631531430158749629029628056537362135936216653104151147566296093816902714647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.5659571931,
-1.4821628894,
-2.6423956686
],
[
-1.4495561979,
-1.6162953126,
-1.408750494
],
[
-2.6517518628,
-0.6319874084,
-1.2475700011
],
[
-2.1058803193,
-0.1600706315,
0.1226866307
],
[
-2.9695245088,
-0.07468302,
1.2126858158
],
[
-1.1323168453,
1.040843143,
0.0620191336
],
[
0.0358622661,
0.0527592947,
-0.1019088671
],
[
1.2195218327,
0.1946956051,
-0.2249526099
],
[
-0.8761399343,
-1.1700664137,
-0.015945351
],
[
0.317037698,
-2.1248595537,
-2.567897426
],
[
-1.1186025116,
-1.769408247,
-3.5434046671
],
[
-0.21163826,
-0.4556504368,
-2.7811661909
],
[
-1.7954862246,
-2.6507552007,
-1.3276480923
],
[
-2.7465076399,
0.1472108278,
-2.0102286967
],
[
-3.6173265515,
-1.1413099872,
-1.1655349232
],
[
-3.5281590513,
-0.8589043804,
1.2260485043
],
[
-1.2734283415,
1.7921340441,
-0.7198559824
],
[
-1.0802796267,
1.5427878212,
1.0343567923
],
[
-0.6022761883,
-1.9561998942,
0.6893375136
]
] |
[
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_3826"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7084/MD_1175851001063663302347084.json
| null |
{"dipole-moment": 3.462, "electronic-spatial-extent": 1102.0611, "enthalpy": -422.545341, "heat-capacity": 33.67, "homo-energy": -0.23519, "homo-lumo-gap": 0.21485, "internal-energy-298K": -422.546285, "lumo-energy": -0.02034, "polarizability": 75.23, "zpve": 0.155074, "hash": "11758510010636633023470845122324018437029667099912847540300371694060459206627650482761227554944435628750109668892192479045446275427251840395933646878274305", "id": "MD_1175851001063663302347084"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8700588131447796112201124
|
8700588131447796112201124285181729880691300502222768619824844353695490877346146183724845851982034564116431217826250357329834563027683763313966103397293239
| 2025-04-16T16:55:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.523316
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6446340587211184173767141
|
6446340587211184173767141541365190899851046887234100616021264765053380138838604488291108915848207775434326046493991073296885561167673669271306071393894476
|
12762186853022690268361602061919665521334952156688420933912436676644765177370151889251016294320417288124027833627983749171477762576590683023045259981155623
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.210871706,
2.352188783,
-0.6572038153
],
[
4.488305934,
0.9838023353,
-0.9041132091
],
[
3.8494103274,
0.1082462412,
-0.0192292446
],
[
4.6130178381,
-1.1673691802,
0.2323141928
],
[
4.5298637959,
-0.1313794227,
1.3225746709
],
[
2.4106544435,
0.0733994035,
-0.090126142
],
[
1.2073339836,
0.0718557863,
-0.1802722568
],
[
-0.2525285521,
0.068573208,
-0.2333649456
],
[
-0.8604932049,
1.0823510103,
0.5567700914
],
[
4.5388110883,
2.6547769454,
0.3476101716
],
[
4.7669784271,
2.9233603668,
-1.4034917322
],
[
3.1399629181,
2.5702530127,
-0.7582127487
],
[
4.0445212869,
-2.0834341918,
0.3357279104
],
[
5.548795745,
-1.2559728338,
-0.3069951963
],
[
3.9068655554,
-0.3294561937,
2.1866425189
],
[
5.4146604176,
0.4654304232,
1.5129194979
],
[
-0.590989204,
0.250018032,
-1.2595866257
],
[
-0.6198795228,
-0.9320550505,
0.0468829922
],
[
-0.4828500231,
1.022152545,
1.4404004301
]
] |
[
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_4612"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2182/MD_5069240717288380667352182.json
| null |
{"dipole-moment": 1.7066, "electronic-spatial-extent": 1645.5777, "enthalpy": -422.478178, "heat-capacity": 36.289, "homo-energy": -0.24044, "homo-lumo-gap": 0.26837, "internal-energy-298K": -422.479122, "lumo-energy": 0.02793, "polarizability": 82.54, "zpve": 0.154077, "hash": "5069240717288380667352182857052778433071629024419952349188930358965207570004433260358396766543332790090953307059663687575925338765331149126274900159968646", "id": "MD_5069240717288380667352182"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8700708117845493303824268
|
8700708117845493303824268088459875176102738801302609952852477022953230253806210372054979354932148148185297344451781358543673685705084428591363521022790020
| 2025-04-16T15:09:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.301625
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1382395795538770347945963
|
1382395795538770347945963037072285768926850506911098617044035600587584511309491615742103840397294424216020251555206074621306594536278458258974799770375449
|
3054138632339455226542921948399881886824347686391367846478077852409017816515243161029909098057725427981041183598958917364018290297304379228298165345097538
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2699414151,
-0.4187022178,
-0.6801750557
],
[
0.7084372505,
0.3255135866,
0.5575493413
],
[
1.3834035594,
1.5454337549,
0.1851726436
],
[
2.2880482401,
1.7405566814,
1.2609159825
],
[
3.8552917262,
1.782194271,
1.2385875931
],
[
3.7501443244,
0.8732825616,
2.5417249211
],
[
2.7308300599,
0.3246134637,
1.5023481164
],
[
3.8386733436,
0.4821355139,
0.4080622567
],
[
1.6158279631,
-0.4941442332,
1.3677414968
],
[
-0.2474232541,
-1.3382783884,
-0.3953253065
],
[
-0.4132341947,
0.2038209008,
-1.2644255572
],
[
1.1367592468,
-0.6729514518,
-1.2945835787
],
[
-0.1443150881,
0.5722477417,
1.2076825849
],
[
1.8130497036,
2.2856010483,
2.0852344
],
[
4.5088555073,
2.6436070986,
1.1201015325
],
[
4.6309877449,
0.2659770225,
2.7568800208
],
[
3.3433486432,
1.3426129076,
3.4405779501
],
[
4.7131882629,
-0.1652706007,
0.4998911404
],
[
3.4903983957,
0.5665194093,
-0.6201959019
]
] |
[
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_4051"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0097/MD_8189629622891511485440097.json
| null |
{"dipole-moment": 0.5963, "electronic-spatial-extent": 1026.1145, "enthalpy": -422.478105, "heat-capacity": 29.662, "homo-energy": -0.24771, "homo-lumo-gap": 0.32693, "internal-energy-298K": -422.479049, "lumo-energy": 0.07922, "polarizability": 75.47, "zpve": 0.157704, "hash": "8189629622891511485440097481660515202165865742640871635842105351497885421367329668403667040416293266132985886500180550026432121289637159861569914787559981", "id": "MD_8189629622891511485440097"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8700439649377305803485276
|
8700439649377305803485276940851098677832276751893519953326631911376670138653374807195660872726154180680120513993926450694326550561048503975679156677547241
| 2025-04-16T18:43:44
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.730585
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9485935778965049788491248
|
9485935778965049788491248491328238377255926113873727233100829226806831553440783446081858065372723207190833699009574421246882163554330300995010506536837293
|
5940131528504289287002121153888129001143811437727666270116939409911282365844471923852850296541624924495241506758903553689815956521684679666779776949453025
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3670266237,
-0.1798023827,
0.6952156023
],
[
-0.9506972177,
0.2757312031,
0.8802044603
],
[
-1.4258871622,
0.4303617003,
2.3412135323
],
[
-2.7501762517,
0.9716161144,
2.2723690025
],
[
-1.6429747429,
1.8755309956,
2.1608751702
],
[
-1.1726331915,
1.8257912206,
0.6997537799
],
[
0.0215473273,
2.7373819207,
0.3061893566
],
[
-0.9778141631,
3.6472746886,
-0.4616223467
],
[
-2.0221439075,
2.4985681575,
-0.4028241354
],
[
0.9590129925,
0.3837869234,
1.2063003977
],
[
-1.5900166367,
-0.365733261,
0.2683180503
],
[
-1.1596817937,
-0.1560108702,
3.2142879439
],
[
-1.5994010665,
2.6963493224,
2.8697426038
],
[
0.5996185245,
3.1928194086,
1.116576708
],
[
0.7095996485,
2.2153471515,
-0.3648746317
],
[
-1.2838938674,
4.5123992224,
0.1325190963
],
[
-0.6696646013,
3.9988661975,
-1.4485421314
],
[
-3.052804232,
2.7505305795,
-0.1432543727
],
[
-2.0299754125,
1.9026958178,
-1.3207510061
]
] |
[
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_3145"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8683/MD_4273668850593953063098683.json
| null |
{"dipole-moment": 2.179, "electronic-spatial-extent": 1079.1889, "enthalpy": -422.491992, "heat-capacity": 31.557, "homo-energy": -0.24766, "homo-lumo-gap": 0.30646, "internal-energy-298K": -422.492936, "lumo-energy": 0.0588, "polarizability": 74.51, "zpve": 0.156583, "hash": "4273668850593953063098683094080790116923176232737041899615007154538585283335310987850669231926622624134978689263621671707747380598019934886322541170759178", "id": "MD_4273668850593953063098683"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8706249181482797901479754
|
8706249181482797901479754739569641648536156266253758487209283716793559064215144358119970030028072083447018456333892564015044789300468896464484884572330840
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.365245
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1844093481868629242109021
|
1844093481868629242109021605646829848377046641241478055947441560151736251443573265689914636569673428343329721596527670985785632351398030082957622358969526
|
1910105606539798233721806253777780329040288965526922738223141637449407280614004558695611297013499921174243897188285542510120378017836551037133401775124207
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.3223538538,
1.5529417005,
0.5868525176
],
[
2.4849793618,
0.2804285148,
0.6560384002
],
[
2.2682698499,
-0.4263003284,
-0.7548090234
],
[
2.8453795651,
-1.7583505101,
-0.3104259675
],
[
2.9221759797,
-3.2664604373,
-0.4976622823
],
[
2.7586389162,
-3.4265751133,
0.945506112
],
[
2.2924784961,
-2.0612891389,
1.0870579273
],
[
3.2402869737,
-0.8918059802,
1.3915643254
],
[
4.1134692182,
-1.3420166644,
0.3284881752
],
[
3.4519521603,
1.9993642004,
1.5786835836
],
[
4.3124261882,
1.3299306511,
0.1780228743
],
[
2.8482499396,
2.301484326,
-0.0563245342
],
[
1.5197319378,
0.4902288175,
1.1308889705
],
[
1.216952971,
-0.4809929063,
-1.0471197158
],
[
2.8398769773,
0.059250963,
-1.549018091
],
[
2.0817399106,
-3.7131852091,
-1.0440761843
],
[
3.8753640841,
-3.6630367491,
-0.8561048129
],
[
1.2413988146,
-2.0069447881,
1.3821934613
],
[
3.7366276922,
-0.665179038,
2.337476824
]
] |
[
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_3951"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0877/MD_5113067715365574809540877.json
| null |
{"dipole-moment": 2.4666, "electronic-spatial-extent": 1037.8308, "enthalpy": -422.480929, "heat-capacity": 29.485, "homo-energy": -0.24845, "homo-lumo-gap": 0.31323, "internal-energy-298K": -422.481873, "lumo-energy": 0.06478, "polarizability": 74.87, "zpve": 0.157963, "hash": "5113067715365574809540877551470553443958531091855793233679818406000075407545630059790289289334366330099856172311910686674738729675866218509664543807855362", "id": "MD_5113067715365574809540877"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_8687598316929334016123565
|
8687598316929334016123565853830488418871910627164450271984287349623508561575168022923999325801644913631562677025596352811894048992222191741121722396219044
| 2025-04-16T16:56:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.873599
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4803370859632457403502096
|
4803370859632457403502096794723250729304666425334827059717757746942765814772975834576104971301356600512530677808978285966672190358508874622155680853926040
|
5543862704511794219993758878452099751548371089784764835003451805266969414024557732876868019901177928049203585436482432128019068615273498206723741595299434
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4405653715,
-0.3947694303,
-3.222185687
],
[
0.5326222288,
0.3446517097,
-2.274048767
],
[
0.9575653253,
1.7199562706,
-2.1842487735
],
[
-0.1346852285,
2.505237457,
-1.6795571635
],
[
-1.315494687,
1.5546963035,
-1.6124984821
],
[
-1.1419879657,
0.2199638642,
-0.9163766837
],
[
-1.0027472306,
0.3479778432,
-2.4386088932
],
[
0.3357799029,
-0.1757025321,
-0.8098019861
],
[
1.1675093087,
0.3755125142,
0.1748332877
],
[
2.4732499079,
-0.3646688871,
-2.8616177825
],
[
1.1356925009,
-1.4415760742,
-3.3057617625
],
[
1.4120134389,
0.0598784228,
-4.2170531196
],
[
0.1288747575,
2.926950108,
-0.7014736323
],
[
-0.3249608752,
3.3335053094,
-2.3736167432
],
[
-2.3187464698,
1.9647334735,
-1.6256786131
],
[
-1.9575724451,
-0.2200525053,
-0.3544601746
],
[
-1.5926825689,
-0.0609244631,
-3.2470005229
],
[
0.4201823551,
-1.2673581934,
-0.7642551872
],
[
1.5644548135,
1.1583852792,
-0.2315091339
]
] |
[
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_2915"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5256/MD_2130657962585091431545256.json
| null |
{"dipole-moment": 2.2098, "electronic-spatial-extent": 936.6323, "enthalpy": -422.535546, "heat-capacity": 30.989, "homo-energy": -0.24632, "homo-lumo-gap": 0.33362, "internal-energy-298K": -422.53649, "lumo-energy": 0.0873, "polarizability": 73.48, "zpve": 0.157813, "hash": "2130657962585091431545256327239554104929128064757466843580194991681154522917665986640753026350351804075435229557612071063946337773310985686180389485696066", "id": "MD_2130657962585091431545256"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2111331930209128554675298
|
2111331930209128554675298180468137829357320734653811877123096185429418072463815282089500742209755392876465734576268749850253939659967037347666328226806465
| 2025-04-16T20:15:40
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.028867
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7416099141729810507834855
|
7416099141729810507834855359829266633925233972743052816351650988706341663241549799313850766538380055364120927886770955349590803667547913796202544703320367
|
12927128330245263971743849780332436057992954897747812503498762635304795773847034387618031198336306784049904107161025819263000208387918695815620496214753829
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.050335258,
0.1437369567,
0.0183097149
],
[
1.4430747222,
0.0318107133,
0.121974164
],
[
2.0962745577,
-0.6602570445,
1.3424126036
],
[
3.5638015031,
-0.3845225379,
0.9205510072
],
[
4.0155410903,
0.8330406142,
1.5082950159
],
[
3.1485943372,
1.8652234054,
1.0010695825
],
[
2.4403417231,
1.213913816,
-0.1786046701
],
[
3.2756928813,
-0.0183900724,
-0.5735065387
],
[
2.0830258278,
-0.7331411559,
-0.9589181799
],
[
-0.4424254484,
0.7661598105,
0.8292721333
],
[
-0.3437245413,
0.5893954116,
-0.9363554004
],
[
-0.5145532021,
-0.8450752047,
0.0941546367
],
[
1.8713446231,
-0.2147464381,
2.3146607536
],
[
1.829585461,
-1.7195139322,
1.3524244958
],
[
4.2979399934,
-1.1600389949,
1.1316844365
],
[
2.457556096,
2.2071579718,
1.7846090706
],
[
3.7643662061,
2.7192248241,
0.6977154009
],
[
2.1180649485,
1.8625529435,
-0.9916240252
],
[
4.0852922192,
-0.0313298264,
-1.3008981013
]
] |
[
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_2170"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8264/MD_6201336688953167215278264.json
| null |
{"dipole-moment": 1.4025, "electronic-spatial-extent": 940.0602, "enthalpy": -422.542577, "heat-capacity": 28.889, "homo-energy": -0.23046, "homo-lumo-gap": 0.32069000000000003, "internal-energy-298K": -422.543521, "lumo-energy": 0.09023, "polarizability": 73.14, "zpve": 0.158988, "hash": "620133668895316721527826407404062961724007575660934499814556779404802738674076912224598024593338931161029305237793370658273045854446236335692530063994986", "id": "MD_6201336688953167215278264"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2105456432068447931307469
|
210545643206844793130746922124739091093974303023727405348448002772955597102822904116134172784812441440804427919781037510124631850611959439347741191431195
| 2025-04-16T18:49:39
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.259266
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9336929225919185097094877
|
9336929225919185097094877837139091419576535502992520694539942263977201558452064401094561971121155584780006164240035888326153670623971406498761504158429662
|
13026085154184326051182894246657859043896256192284695237388813980070565803874490356405441899780230194457195292479364269426760970654942416337707510174337025
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8218163869,
-0.2863350143,
-0.8366955368
],
[
0.3317151893,
0.187765805,
0.4099071299
],
[
-0.2157597707,
1.4774059847,
0.1600849658
],
[
0.6241754299,
2.1085429915,
-0.9814678229
],
[
1.5900744516,
3.1826203203,
-0.529148681
],
[
2.5561753267,
3.5182002009,
-1.5343262814
],
[
2.9525486888,
2.6417587366,
-0.4694117396
],
[
2.9375199054,
1.1782734539,
-0.8500118108
],
[
1.5288943007,
0.9225607316,
-1.4575703731
],
[
1.4824969982,
-1.1344609868,
-0.6363749539
],
[
-0.0061947753,
-0.63228323,
-1.4781022226
],
[
-1.2707199642,
1.3929511921,
-0.1417703647
],
[
-0.1745984607,
2.0421230073,
1.0970867323
],
[
-0.0224652475,
2.4813241932,
-1.7802011353
],
[
1.2507201343,
4.0118696168,
0.0881104064
],
[
3.7152190809,
3.0371075315,
0.1972935232
],
[
3.7411012032,
0.9243290328,
-1.5480557078
],
[
3.0798414156,
0.5774951,
0.0562805028
],
[
1.5765314768,
0.8595932929,
-2.5450837806
]
] |
[
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_0248"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3014/MD_2834562542298029774633014.json
| null |
{"dipole-moment": 0.5096, "electronic-spatial-extent": 1014.4019, "enthalpy": -422.5505, "heat-capacity": 27.746, "homo-energy": -0.25362, "homo-lumo-gap": 0.33227, "internal-energy-298K": -422.551445, "lumo-energy": 0.07865, "polarizability": 73.1, "zpve": 0.160309, "hash": "2834562542298029774633014156088732322398569644399778773798980702940772877092240587628987856972752225851765932825109818340654213673050004197434287266854752", "id": "MD_2834562542298029774633014"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2109925273335760979395703
|
2109925273335760979395703341130063743477093855224279229993211105060350395671438304521716388602309628911999846849681485722456564878612373519215377777343967
| 2025-04-16T17:54:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.259049
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6908403642398558138505996
|
6908403642398558138505996366823637008952981820240666959345681311548464240877007756470347000367371076514528567375771005485834173630794672260311422146349217
|
3466200379283022644738723704772392254878076182871393257127984478604396090965299283787332287163114534122010261158796401582427139288020885892666306625526216
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3054837341,
0.5619192311,
0.1557154659
],
[
0.8354368954,
-0.7330440506,
-0.4301651046
],
[
2.1789782894,
-0.5879471169,
-0.9528532371
],
[
2.7312946242,
-1.4679533016,
0.0494564805
],
[
1.3161104672,
-1.8152554685,
0.5810685536
],
[
1.1205988675,
-3.2387408064,
0.1454485046
],
[
2.179514621,
-3.7264063802,
-0.5070752074
],
[
3.3374741705,
-2.7563103757,
-0.5458066887
],
[
4.4755850293,
-3.2379577029,
0.1639168143
],
[
0.9571858344,
0.9268984792,
0.9559214273
],
[
0.250785774,
1.3329748044,
-0.6188497881
],
[
-0.7002218533,
0.4145070223,
0.5652097575
],
[
0.1578548717,
-1.1102693613,
-1.2067926136
],
[
3.4432686802,
-0.9556716224,
0.7051271659
],
[
1.0616276134,
-1.6169871958,
1.6252065959
],
[
0.1935932163,
-3.7768438883,
0.3164335171
],
[
2.2536178058,
-4.7200235479,
-0.9354604768
],
[
3.6923438684,
-2.5484854733,
-1.5609057388
],
[
4.1584580205,
-3.6174450653,
0.9909152627
]
] |
[
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_4009"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7959/MD_2956760308258902513507959.json
| null |
{"dipole-moment": 2.9108, "electronic-spatial-extent": 1180.8857, "enthalpy": -422.548096, "heat-capacity": 31.627, "homo-energy": -0.24273, "homo-lumo-gap": 0.24618, "internal-energy-298K": -422.54904, "lumo-energy": 0.00345, "polarizability": 76.75, "zpve": 0.157474, "hash": "2956760308258902513507959681020098758831197908906695056350751505428625711065346761335117692308736869142023816037964020468322509159572219703813282820472533", "id": "MD_2956760308258902513507959"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2109065856652124251783284
|
2109065856652124251783284111646070867830863768875555001984031139300181666419572787968795321926174020672352314823656976448202522619792384959896754806762153
| 2025-04-16T18:33:43
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.920665
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1286227007396255008644737
|
12862270073962550086447371991608153137559660258853295083301421487699931289795361299578805974474972520514987148849545872959713460528844767159937269545184009
|
3566355299593590678864055774092587637373295496239618770777450110218292394411737885639739898637565555290595887634040247326941482898097682644243123751102298
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.3759658215,
2.4306823432,
2.2446903611
],
[
-1.3067799783,
2.231076704,
0.764307649
],
[
-2.4294827756,
1.9017408479,
-0.257739974
],
[
-1.1452437585,
2.2686717087,
-1.0314249936
],
[
-0.92816046,
3.3958984114,
-0.0934555305
],
[
-0.3235861461,
1.3807967285,
-0.0823470687
],
[
1.1992602021,
1.4304339048,
0.0558597601
],
[
1.2686099504,
-0.0158656262,
0.0464940882
],
[
-0.1600288316,
-0.1465965234,
-0.0966859676
],
[
-1.6675086448,
1.498607961,
2.7392430446
],
[
-0.4039558572,
2.7429953019,
2.6386298736
],
[
-2.1135474641,
3.1995222993,
2.4930178892
],
[
-2.7944783303,
0.8720813601,
-0.3116546951
],
[
-3.2290244294,
2.6417358836,
-0.3157167511
],
[
-1.0018801454,
2.4648276616,
-2.0942122734
],
[
1.7414212123,
1.8754439832,
-0.7872265224
],
[
1.5858194729,
1.854489577,
0.990927185
],
[
-0.4384650167,
-0.6513886794,
-1.0314224664
],
[
-0.6121749684,
-0.688104007,
0.7453369022
]
] |
[
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_1807"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1575/MD_1591611256681491460551575.json
| null |
{"dipole-moment": 1.9006, "electronic-spatial-extent": 1056.8384, "enthalpy": -422.462017, "heat-capacity": 31.272, "homo-energy": -0.23846, "homo-lumo-gap": 0.31563, "internal-energy-298K": -422.462962, "lumo-energy": 0.07717, "polarizability": 75.15, "zpve": 0.155777, "hash": "1591611256681491460551575470419228649005617812999492418514113219369080508782086689687170777741643965057496264607126670636400533107253766562405645191889148", "id": "MD_1591611256681491460551575"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2113745613601859381197898
|
2113745613601859381197898622236756831722628117298351013929772960649752012029570037772337104872070561429605551068828247825704453876243403752482943156617328
| 2025-04-16T21:51:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.011924
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1056936986101384525893756
|
1056936986101384525893756582850147036877968130189163750576069531350047455058522553710646567004249990676503858975458339270857628751709020757335081796843854
|
2645961444863489371454822377246183631273968421404606222598558909783128532120084478972978295546043243414530486075555574672205396102059560982834193083038384
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6624682478,
0.5349706688,
0.9806977052
],
[
-0.7535480776,
0.5543484712,
0.8493120078
],
[
-1.3597152654,
0.5433201643,
2.2867174533
],
[
-1.6189243845,
1.9011136931,
2.6811666437
],
[
-1.7321970712,
2.6469999449,
1.5120434293
],
[
-2.7179410754,
2.2476871552,
0.4565419848
],
[
-1.252858478,
1.8818461595,
0.30127299
],
[
-0.417628072,
3.1072786172,
-0.1357066892
],
[
-0.88099214,
3.8691006013,
1.1577247018
],
[
1.0398638122,
0.5047495553,
0.0957827198
],
[
-1.0956105825,
-0.3301878326,
0.2928816235
],
[
-2.292628618,
-0.0353371283,
2.2989590534
],
[
-0.661002648,
0.0992385544,
3.0000480423
],
[
-3.3951318122,
1.4430729725,
0.7205978751
],
[
-3.1471498697,
2.988107127,
-0.2132128212
],
[
0.655078769,
2.9100138054,
-0.1334712316
],
[
-0.6981064246,
3.5504164645,
-1.0962399533
],
[
-0.0621860486,
4.00214434,
1.8664139826
],
[
-1.4087246212,
4.8190849064,
1.0325765026
]
] |
[
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_4465"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8400/MD_3653521811857861732808400.json
| null |
{"dipole-moment": 2.2653, "electronic-spatial-extent": 957.5853, "enthalpy": -422.503807, "heat-capacity": 30.781, "homo-energy": -0.21313, "homo-lumo-gap": 0.27793, "internal-energy-298K": -422.504752, "lumo-energy": 0.0648, "polarizability": 73.74, "zpve": 0.158057, "hash": "3653521811857861732808400844880424312378374607728953096304242619910602812541333378247346099250333809204478235538146106991369214467827076132964913192337013", "id": "MD_3653521811857861732808400"}
|
{"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.