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_5775611395323390921308682 | 5775611395323390921308682247609722082697525391892114016114112068463373449630909836768930945672352675672630284297561403758703386790902421712524643547642912 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.571118 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1028411788531834707970983 | 10284117885318347079709839725898317486357878096236870162496382336861629530321357583209777206198878475480400619835136271529331208184177860475749207073466215 | 9008030886959664583101091361693705031182771356259310172300681736300879334086212366527092876135482577573807303522529450838047262800536919010717351598482924 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.493069839,
0.7236682599,
-0.0373282449
],
[
-0.7497757656,
0.7191553503,
0.6582098584
],
[
-1.3532193972,
2.1337534773,
0.8293802375
],
[
-2.2172223075,
2.3702483202,
-0.4070578012
],
[
-1.6199361018,
2.0618189798,
-1.7546407025
],
... | [
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_4201"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3052/MD_6199451876088769676563052.json | null | {"dipole-moment": 3.0978, "electronic-spatial-extent": 1009.123, "enthalpy": -422.523858, "heat-capacity": 31.298, "homo-energy": -0.25201, "homo-lumo-gap": 0.31528, "internal-energy-298K": -422.524802, "lumo-energy": 0.06327, "polarizability": 74.73, "zpve": 0.157694, "hash": "6199451876088769676563052329987709564513233178313288196060709010493263594590204286289130186593633812032510301424075467984853859536960654711043572629301219", "id": "MD_6199451876088769676563052"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5776453452836748241110073 | 5776453452836748241110073339611619789899386687134418487713412654606476120608876401232733860164460443563819273957365773772724062845594630201286538956683527 | 2025-04-16T16:08:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.911105 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3122272806514999955731865 | 312227280651499995573186558434836154879490525867553767726374711418574771617248682794777262112643055650096981617715885497081943154077116484410736463378152 | 5788469420778884925098663284256910539317593326642058780408333249213591637788495515777869747830756027144802556383573443354119240478663156373191042410442781 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5420659611,
-3.8523026191,
-2.2883177513
],
[
-0.8528184877,
-3.7341775453,
-2.0374065907
],
[
-1.1802897674,
-2.727017186,
-1.0286324467
],
[
-1.4153288817,
-1.9183437756,
-0.1664780494
],
[
-1.6851088359,
-0.9052423428,
0.8515571678
... | [
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_4640"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9688/MD_1081585621711349023639688.json | null | {"dipole-moment": 1.7232, "electronic-spatial-extent": 1950.6357, "enthalpy": -422.491537, "heat-capacity": 36.229, "homo-energy": -0.25111, "homo-lumo-gap": 0.28191, "internal-energy-298K": -422.492482, "lumo-energy": 0.0308, "polarizability": 80.93, "zpve": 0.154765, "hash": "10815856217113490236396889289977930293616381140184108688822440908509259667583773742522057192080726546341162774298377133991546148935338406909490228573607366", "id": "MD_1081585621711349023639688"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5774128057881724011410167 | 5774128057881724011410167692896938234364142748845868811778154104312550477801726623089286923109067097469616967322067633013615405166958224103200439044518314 | 2025-04-16T16:33:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.293752 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3196941247737984930762182 | 3196941247737984930762182792100097661412177284399441567479636471626738929755485554880180740080103824330560054594102008946933124909269651509782523316729140 | 1851472559125309174676176728398731532085316409352667366129557284449979484951528209697862770549156832330466011794431906197111004992283866641124705386917683 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1426545281,
0.5855734101,
0.0360535909
],
[
1.3543270706,
-0.3308997066,
0.050178449
],
[
2.6753543621,
0.4244178845,
0.19446192
],
[
3.779873722,
-0.4621658794,
0.1030048256
],
[
3.7732718071,
-1.1691999698,
-1.1205795928
],
[
... | [
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_4558"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3774/MD_1024559936398935220983774.json | null | {"dipole-moment": 0.4425, "electronic-spatial-extent": 1289.8984, "enthalpy": -422.511293, "heat-capacity": 33.59, "homo-energy": -0.23769, "homo-lumo-gap": 0.26966, "internal-energy-298K": -422.512237, "lumo-energy": 0.03197, "polarizability": 78.71, "zpve": 0.156017, "hash": "102455993639893522098377433634637619144557455736006979330875791665801166036714691516807302908618970308820514983868206380925963611806323872509647066901115", "id": "MD_1024559936398935220983774"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5779816183688086819899384 | 5779816183688086819899384013369940528299264726021835655204982147049417356821024667868168961906506614220573173901952300411112425870459296908818922344126964 | 2025-04-16T16:57:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.892149 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1273350387489423194287484 | 12733503874894231942874842472255674320305140855722433402056784187977933893761014979939135458931366005680240573008042115579522649235941522826169820681630053 | 2101242372550784099145559477245871414575138483495153978300121112683786743257141225306034733762184576391031599430141583692717728288277089698826212858285637 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5654885766,
-2.5437871054,
0.5229492644
],
[
-0.9914192807,
-1.3852171534,
-0.1413403537
],
[
-2.4955977983,
-1.0969846931,
0.0781762788
],
[
-2.7886575141,
0.4091755454,
-0.025385414
],
[
-1.9832728244,
1.1812733653,
1.0531841315
],... | [
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_4122"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0462/MD_1056043461059418984870462.json | null | {"dipole-moment": 3.1989, "electronic-spatial-extent": 1029.0036, "enthalpy": -422.573055, "heat-capacity": 30.147, "homo-energy": -0.24595, "homo-lumo-gap": 0.22669, "internal-energy-298K": -422.573999, "lumo-energy": -0.01926, "polarizability": 74.49, "zpve": 0.159214, "hash": "10560434610594189848704629766130872907777522393517732038814695408010893928975351545005190471049620426393494656740833512768091754822419572239406557926378517", "id": "MD_1056043461059418984870462"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5758598786422989071675578 | 5758598786422989071675578485437789872527568448672887812347252615679422167080869948881718117707353479744391717825514361022200203351572272892880344296059804 | 2025-04-17T17:35:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.563534 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1277497400851150462655614 | 1277497400851150462655614829039818545217421408194374913305409923833683703468513769819549174780640278526708869106299098412834429512080524834666806136078324 | 6796442124370949026348659880980209985281319636340921729611036976375423099406321956662167592021835435487749658828379249729764041205035128856160248518941587 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.9582044962,
-0.5326810635,
-3.4175826795
],
[
3.0202295135,
-1.5676820618,
-2.7860176674
],
[
2.1367253927,
-0.9779106438,
-1.6947742236
],
[
0.8886764283,
-0.1543597998,
-2.1641861707
],
[
0.1919583838,
-1.4079851701,
-2.3792743567
]... | [
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_5527"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0221/MD_2593627915873447911530221.json | null | {"dipole-moment": 3.2077, "electronic-spatial-extent": 1178.4935, "enthalpy": -422.486839, "heat-capacity": 29.91, "homo-energy": -0.2459, "homo-lumo-gap": 0.31561, "internal-energy-298K": -422.487783, "lumo-energy": 0.06971, "polarizability": 73.83, "zpve": 0.15729, "hash": "259362791587344791153022191916131931501446626029864325869712969878940399332089447345246172254915291300701500490572106895189293199737796417491672546537502", "id": "MD_2593627915873447911530221"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5760049666495518746509027 | 5760049666495518746509027719666344399656910764589736963167546572208051613004791613689873219003063302351445469029815819450159773322256098170897013438927987 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.863722 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6486199567432255301549764 | 648619956743225530154976423318954966050873538228716431429697977607034780256115803149079361269254033256520891196468942517788679965640635570493844654942262 | 5409840656025037362150369492020106368177744142431196871895485313489030273815026311650538331781844096928552514901996890294685456589785370448923398679723609 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.3890619745,
-0.9573716969,
-0.0082173912
],
[
-0.5425742478,
-0.7565774001,
-1.2335158357
],
[
-1.0235524103,
-1.1303810521,
-2.6248961079
],
[
-0.586557833,
0.2729217106,
-2.3818695488
],
[
-1.4598945987,
1.3051141829,
-2.6577334404
... | [
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_1866"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6708/MD_4005927241327940251446708.json | null | {"dipole-moment": 1.9705, "electronic-spatial-extent": 1208.3907, "enthalpy": -422.531271, "heat-capacity": 34.202, "homo-energy": -0.24153, "homo-lumo-gap": 0.21637, "internal-energy-298K": -422.532216, "lumo-energy": -0.02516, "polarizability": 77.0, "zpve": 0.154681, "hash": "4005927241327940251446708077349375770570724661527456952901788814705008541669643137790725275863280901615081823879755484470559505340485607616288228878965690", "id": "MD_4005927241327940251446708"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5757375952871504755318935 | 5757375952871504755318935766202506564394739611188725537997432208982567697075867388003030168630030411144686143781342467443018039656657125419503376795143797 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.245542 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3012821526048233239018323 | 3012821526048233239018323788860930807846320037199034425236563552900946889664591464949583638177478763284032840887729603444453978653457262943510913789354886 | 1141912189675858795804452616130709116083217657446407450647064938918835585780062303844367467516408926733414745624751112015425080146492836050052492423457970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.5932203393,
-1.0169385683,
-0.8399510982
],
[
5.4699502891,
-1.2176742927,
-0.4663226193
],
[
4.1158059515,
-1.4945879594,
-0.0058978636
],
[
3.3077609154,
-0.3435163928,
-0.1544170203
],
[
1.9763899583,
-0.5570419574,
0.2655098364
],... | [
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_0093"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1343/MD_8805800808843160933311343.json | null | {"dipole-moment": 1.1221, "electronic-spatial-extent": 1849.8995, "enthalpy": -422.468696, "heat-capacity": 33.793, "homo-energy": -0.24852, "homo-lumo-gap": 0.27599999999999997, "internal-energy-298K": -422.46964, "lumo-energy": 0.02748, "polarizability": 78.63, "zpve": 0.15451, "hash": "880580080884316093331134318296879483909586462427041660691799858594008454861555185229302510832072842600236810189070072821469272696177821430123449377038859", "id": "MD_8805800808843160933311343"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5755266249762570907214727 | 5755266249762570907214727922053050119196133278302408899672221700312601549911103461217947622964073206491808607355009770686661055820233132727905577312027838 | 2025-04-16T20:26:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.821471 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4057331945648334086386373 | 4057331945648334086386373233164582498727490504463458562801684054336556980807779783009980296522793204514782260879273158875507768252795116094988769869973290 | 7718074800992774590475846627011575222484579420016406339001789717786387036261635444060831397008294802256183560935422310729548570007179074535629453466042077 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
7.0113694056,
1.7426545065,
1.423362536
],
[
6.0951935947,
1.4365599354,
0.2322747409
],
[
4.715440056,
1.0150233377,
0.6742310793
],
[
4.5785551807,
-0.3070861101,
1.1935936495
],
[
3.9261341764,
-0.0004111048,
-0.0547893068
],
[
... | [
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_4621"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2763/MD_1130965027472281623372763.json | null | {"dipole-moment": 1.2154, "electronic-spatial-extent": 2171.8091, "enthalpy": -422.48812, "heat-capacity": 35.886, "homo-energy": -0.25478, "homo-lumo-gap": 0.27164, "internal-energy-298K": -422.489064, "lumo-energy": 0.01686, "polarizability": 83.99, "zpve": 0.154276, "hash": "11309650274722816233727639959598218332215707539213593692802847780371354578129389138680567888201864390921464691470689779099610500869112152175417969059026214", "id": "MD_1130965027472281623372763"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5755380561118598659237187 | 5755380561118598659237187122932077458391700156917913387642373960827761334351308723655785553440716280501585353905350826878246669862564549747111619180177747 | 2025-04-16T16:06:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,501.22303 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3097524793069576216534754 | 309752479306957621653475421153357519970819865059947693210956258060672455100406250731326874406448466840431827340711880483415242530888436672629150575403579 | 9989002196191092418556698493738597556704775845604579174253003362161894982559114917130230647596061665223075857864883002318529205495156982355131055779401203 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.3686939944,
-1.7532732461,
-1.302874411
],
[
-1.1015394999,
-0.9330647971,
-0.0423282148
],
[
-2.1849230026,
-0.0211687653,
0.1716798497
],
[
-1.7030181868,
1.2599464384,
0.2361823939
],
[
-2.4132703807,
2.2123214845,
0.4086053221
],... | [
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_3521"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5945/MD_8090576056211505979755945.json | null | {"dipole-moment": 4.9791, "electronic-spatial-extent": 1205.6031, "enthalpy": -422.616977, "heat-capacity": 34.365, "homo-energy": -0.25955, "homo-lumo-gap": 0.23148, "internal-energy-298K": -422.617921, "lumo-energy": -0.02807, "polarizability": 79.72, "zpve": 0.155377, "hash": "8090576056211505979755945911661983047209480239338982905762203438844905623964192625394841066479785176166045615427911679851100291331565893852011441423443821", "id": "MD_8090576056211505979755945"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5759158176783733071523426 | 5759158176783733071523426771011257223465106576665687439127222500353357346132454490690324373054285348604869734367142015248652770195969064566837530844917577 | 2025-04-16T18:08:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.662639 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6768115002171175618564283 | 6768115002171175618564283309336004451097084409897806212825882393570580899255883456045868292540433290836071906405098927022596124875850348920597552050623229 | 10114303879800248927812541070399273133685991480291744822521372760321638428410233733647241129313353101827296653014186185579731921877285340366334488689984195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1303482883,
2.4924548382,
0.4052066283
],
[
-0.9479029772,
1.2564516606,
0.0400706265
],
[
-2.01276736,
0.7919821899,
1.0582098987
],
[
-2.2483048817,
-0.6993568937,
0.6893722934
],
[
-0.8590221237,
-1.2248564627,
0.3010356872
],
[... | [
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_2703"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5582/MD_4545283777834794190175582.json | null | {"dipole-moment": 1.7615, "electronic-spatial-extent": 1285.5789, "enthalpy": -422.596623, "heat-capacity": 33.069, "homo-energy": -0.24573, "homo-lumo-gap": 0.21551, "internal-energy-298K": -422.597567, "lumo-energy": -0.03022, "polarizability": 76.72, "zpve": 0.155472, "hash": "454528377783479419017558207058008538019294454712468825964294360067369661415953775584810874222369304525304794557946905300554423089179365918791518727764764", "id": "MD_4545283777834794190175582"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5764298904019964940007741 | 5764298904019964940007741933833053763170271790169285006047453353001692090208250823427630134015910619457708719029644684270550069332840672069320298571372321 | 2025-04-16T18:21:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.246059 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1076810214287779304027417 | 10768102142877793040274171110638164423848405673616052476512344376112126752016262325216564361782394114296788818228473643349212033942647327155557618728394440 | 169389179800179258267325673376949272383172468032449423140885809695273936838561905262883036701100905154195109160168932229086804499190648224231700146260415 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8601381738,
0.8768719237,
0.5191527751
],
[
-0.5304261444,
0.6774763784,
0.5443004586
],
[
-1.2396668173,
0.2779856323,
1.879499077
],
[
-2.5180016435,
0.9124969587,
1.2596216417
],
[
-1.3706540623,
1.9156662374,
0.9362725718
],
[
... | [
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_3098"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7080/MD_2724918894167140454717080.json | null | {"dipole-moment": 3.0256, "electronic-spatial-extent": 1056.5909, "enthalpy": -422.475067, "heat-capacity": 30.475, "homo-energy": -0.23586, "homo-lumo-gap": 0.30608, "internal-energy-298K": -422.476011, "lumo-energy": 0.07022, "polarizability": 75.14, "zpve": 0.157452, "hash": "272491889416714045471708056168365192830705098626281971829380506401096363155723741872525703189742703708942579322327668507599307640548306999235424027470931", "id": "MD_2724918894167140454717080"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5756898848489691983395168 | 5756898848489691983395168514870529417461958076677045770954684857419553591357607063101191873319306831818117368447592970818968804359824531512993841748725531 | 2025-04-17T18:26:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.287076 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1240374412341083345738484 | 12403744123410833457384840440455062864252356125593687650090527563898955706900859174633385762223274365101158043343642512466720050694379869749620652477759172 | 7180099427510549703334840068711798202712545308665065232966847300496968650383395059975315080502445992260640066779876709298990205444921311113767220751728470 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9397076288,
-0.4768761687,
0.9788128588
],
[
0.9211991248,
0.1508143912,
-0.4189978178
],
[
1.8056886379,
-0.5687075031,
-1.4110015091
],
[
1.7411431235,
-0.1073665277,
-2.9095252305
],
[
2.1839006954,
-1.2712180445,
-3.611642007
],
... | [
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_5259"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6017/MD_9902113421063158122406017.json | null | {"dipole-moment": 1.7937, "electronic-spatial-extent": 1041.3371, "enthalpy": -422.550101, "heat-capacity": 30.682, "homo-energy": -0.24404, "homo-lumo-gap": 0.24485, "internal-energy-298K": -422.551045, "lumo-energy": 0.00081, "polarizability": 74.31, "zpve": 0.157672, "hash": "9902113421063158122406017655807447565801346916308035332277732969286943403595668421800289012872776128099941728693783217972530789639678016088529966100546816", "id": "MD_9902113421063158122406017"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5769085416324583267474498 | 5769085416324583267474498328030871526457167518282807640814450819878854565590551147495922882640237778109851285954351805910371963041131966044887797948173427 | 2025-04-16T18:04:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.259647 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5075620591306500741161987 | 5075620591306500741161987740316439494754306638249559209488031091167905835900152773074509793852458132187672292440593749474556817227971453204077368382641187 | 9793553314899108101226678441897886594931017569437377391516365148463111438401493257025255094651422747886549200119903049676167066748973334345207490481954426 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6529568211,
-1.9413636346,
0.2618043631
],
[
-1.9269848822,
-1.5195028631,
1.5107827462
],
[
-2.7289391748,
-1.1727732061,
2.7708246675
],
[
-1.8085784041,
-0.2485103296,
3.5386752747
],
[
-0.6729552806,
-0.0120064489,
2.8800397455
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5059"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0121/MD_3793416496241963911830121.json | null | {"dipole-moment": 2.1984, "electronic-spatial-extent": 1132.5608, "enthalpy": -422.546755, "heat-capacity": 33.533, "homo-energy": -0.245, "homo-lumo-gap": 0.24776, "internal-energy-298K": -422.547699, "lumo-energy": 0.00276, "polarizability": 75.98, "zpve": 0.155776, "hash": "3793416496241963911830121756149983645208671490124495706334427367692899228538665945879369113333672744388303990216276683739865343291817156669735907253524704", "id": "MD_3793416496241963911830121"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1125091966635721014755441 | 11250919666357210147554410730334802071190186652338393223718342712710974295187452883528675015383623392904549639281494271582318648890794862064997639121960632 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.819231 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5260999278486631591799682 | 5260999278486631591799682189332367492230022594344231326475605208267766935441102333159274095303076936331678167917477051487055640528516839653343656177752791 | 9911374685995492593701775112233533050547816137038265026527375135418969326961513545618027763186690316619074741613454999055140397382954587063854643295470933 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9715749641,
-0.8255228826,
2.435808367
],
[
-0.913721771,
-1.068037155,
1.0552301788
],
[
-0.6617671072,
-2.5067235772,
0.6295877941
],
[
-2.051062296,
-1.9244859753,
0.5569848038
],
[
-0.4006704673,
0.0563995814,
0.2465947984
],
[... | [
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_1631"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3861/MD_9342953822756826733333861.json | null | {"dipole-moment": 1.451, "electronic-spatial-extent": 1252.3411, "enthalpy": -422.530509, "heat-capacity": 32.512, "homo-energy": -0.22298, "homo-lumo-gap": 0.24147000000000002, "internal-energy-298K": -422.531454, "lumo-energy": 0.01849, "polarizability": 79.19, "zpve": 0.156457, "hash": "9342953822756826733333861885124097134520373150338705680177402321366402876170502305003194707290974582301436360008676804393063745761176728081885609052703662", "id": "MD_9342953822756826733333861"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1124136862095434288822307 | 11241368620954342888223073006688710234376828019888329943585126583679118799331582359415150583984408022344252178153356673704514577604741364317295693289600958 | 2025-04-16T17:09:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.154783 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5582032324190748460745068 | 5582032324190748460745068411381519783376470672049128110445128717149778148133033958931871516287160500191464258235616960908822077529395020102677107359184398 | 305540698266211680717547032907257704065172115234926601568938572499124382180611726515974259900688226951705607296720861066139693420037362679182839988147113 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4126398439,
1.2358315598,
-0.0494181805
],
[
0.0525806628,
-0.1609398097,
-0.0338747105
],
[
1.4242802543,
0.1865301899,
0.0274642361
],
[
2.3371873664,
-0.312502991,
1.148811113
],
[
2.8062883514,
-1.4058646264,
0.1363454517
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0367"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2781/MD_9606902780495099059782781.json | null | {"dipole-moment": 0.6698, "electronic-spatial-extent": 992.9488, "enthalpy": -422.509738, "heat-capacity": 29.102, "homo-energy": -0.25419, "homo-lumo-gap": 0.32976000000000005, "internal-energy-298K": -422.510682, "lumo-energy": 0.07557, "polarizability": 74.46, "zpve": 0.158825, "hash": "9606902780495099059782781993773179986562080317132108626254296751813774337952083643561059682057764365170199302934598340677093274703948937838803946197482769", "id": "MD_9606902780495099059782781"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1125200324020054247771496 | 11252003240200542477714969776425428157019473549625273974058574231551644423524973437052858712878592893089443380542691686198368972754404903716198643324240522 | 2025-04-16T19:57:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.571118 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1078218923349535015529859 | 10782189233495350155298595537219565340891229246560296142599214670453171635968972683891215188352952022791324609365994217252319071523388576217171919666018980 | 10717267012384744856601186732704389085711137550540117434539252241934616691176663607457490243639718578379475076353889389044381122707383815693252586490549026 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.12696908,
1.3840929047,
0.2113928891
],
[
0.8483638028,
-0.1077791336,
0.0042687106
],
[
1.7062425922,
-0.7135454408,
-1.1052722688
],
[
1.2938456272,
-0.2996014974,
-2.5674285933
],
[
1.0126186086,
-1.7737000921,
-2.8781617591
],
[... | [
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_5766"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3285/MD_1758392721266068358223285.json | null | {"dipole-moment": 2.5592, "electronic-spatial-extent": 1244.3167, "enthalpy": -422.520794, "heat-capacity": 32.939, "homo-energy": -0.25677, "homo-lumo-gap": 0.2178, "internal-energy-298K": -422.521738, "lumo-energy": -0.03897, "polarizability": 77.2, "zpve": 0.154984, "hash": "1758392721266068358223285396193904075052860138170858843218854254611169647367827476525605722852615498139298380179154649708745923628414096576908202304087333", "id": "MD_1758392721266068358223285"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1124441564812860859684958 | 11244415648128608596849581442799542131487258249238728734834963979278273358135907038299187677986675643224521577461791962555746967862526146809001203468533430 | 2025-04-16T21:17:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.543906 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6742018280160543777677963 | 6742018280160543777677963745059062126203601960726445423605940457572613136846389772510664517328218475189353615471698978168943322116806090788379764679301082 | 9668280397042746420212682843041674385217789115125061548562423095659201848777736886676388627080196687730850432375590129269369921465513240640317727898119651 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9710983791,
-0.6651003273,
0.2336467072
],
[
0.0828760243,
0.0242489962,
-0.2019752151
],
[
-0.3258742828,
1.3633189601,
0.3570652835
],
[
-1.8832026624,
1.4726394453,
0.5025318574
],
[
-1.9566711566,
2.1897028738,
-0.8689834078
],
... | [
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_0791"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4944/MD_9460176444694843574754944.json | null | {"dipole-moment": 1.8335, "electronic-spatial-extent": 1136.5121, "enthalpy": -422.51994, "heat-capacity": 32.129, "homo-energy": -0.25101, "homo-lumo-gap": 0.22526000000000002, "internal-energy-298K": -422.520884, "lumo-energy": -0.02575, "polarizability": 75.18, "zpve": 0.155786, "hash": "9460176444694843574754944350330034018846826008904985898984476548077926148814858168696005982176530466750794104889919920382800001538290563750366049676953125", "id": "MD_9460176444694843574754944"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5780578899152418484865642 | 578057889915241848486564215134893125211553507555772276148355369892472195443442256028426436630631851359958049558545081702291527592346301907507064803993787 | 2025-04-16T16:05:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.369481 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7656167254009579692140470 | 7656167254009579692140470643174688781956965528473570471416222226303367351338499793829331243945357020451652581744320919861710725127609128896930211845222999 | 7116224851589869837973246668871948661538594728751223057015326084948381133403179948750653727798400538948123097191386826431621441228266491633281517686462992 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.7536211122,
-2.522495676,
0.0819241942
],
[
3.120745695,
-1.1754222482,
0.1771843431
],
[
2.1693519142,
-0.8043514407,
-0.8256256316
],
[
1.5507874889,
0.1397950653,
0.1194965444
],
[
0.0489996132,
0.0429430356,
0.1400872058
],
[
... | [
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_2117"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3480/MD_2699913992283947094733480.json | null | {"dipole-moment": 2.127, "electronic-spatial-extent": 1013.3289, "enthalpy": -422.516272, "heat-capacity": 31.765, "homo-energy": -0.21094, "homo-lumo-gap": 0.29479, "internal-energy-298K": -422.517217, "lumo-energy": 0.08385, "polarizability": 74.69, "zpve": 0.156084, "hash": "2699913992283947094733480178585857915423648029064542141975865885472692874762561209976861011478061989348196955203760293070535984582178425229255427809178805", "id": "MD_2699913992283947094733480"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5783372468511549598240843 | 5783372468511549598240843120094633629679283528234646040856818596969371940529410877884396190719223106020637418060001381268871099845418464683167386053108020 | 2025-04-16T16:50:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.902234 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3924131250845648999235804 | 3924131250845648999235804059906128175117084146838814550351304634768039315513360925431662125755142209116253508269771433926584956077237708586012901245537388 | 6135084829643444041818963200089467000599738718903788131516152890586968002096034555347631845241901450345454825626120422952494021285920138994523873211138705 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5566798194,
0.8983501668,
0.0259500594
],
[
0.2248129283,
0.3700151337,
0.125613122
],
[
-0.6672774727,
0.9609112545,
-0.9074008304
],
[
-2.1250547235,
1.3321849912,
-1.0335908403
],
[
-2.2298082746,
0.6987809526,
-2.4217029534
],
[... | [
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_4970"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1913/MD_8893959272355473740821913.json | null | {"dipole-moment": 2.566, "electronic-spatial-extent": 1046.3412, "enthalpy": -422.498797, "heat-capacity": 31.443, "homo-energy": -0.24267, "homo-lumo-gap": 0.30384, "internal-energy-298K": -422.499741, "lumo-energy": 0.06117, "polarizability": 74.96, "zpve": 0.158028, "hash": "8893959272355473740821913349235574672361143581867562702068995100149275765265659439373518954904708971509704979417932948810154020586716084736001617356430789", "id": "MD_8893959272355473740821913"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5778345975233636789104789 | 577834597523363678910478968110669427425360273418781303297093179418239229293655204410273033955368111162933220870093570924910673937251441963947017918258385 | 2025-04-16T16:03:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.660589 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7247888612628451554993346 | 7247888612628451554993346665698966901004499169915898459856284898196566963198145234210455333793830762367302799420751723338111548850630733129948617238334335 | 11647778928872005889774689491040490524677806376289649338842216303723976117015309433920947359225919682958128735141481136479984352052078399294711110063776170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1328198396,
2.0480959421,
0.9498744729
],
[
1.2131157387,
1.2480691761,
0.9092289896
],
[
0.6935382357,
0.5955702732,
-0.3574929788
],
[
0.7401746065,
-0.5973800554,
-0.930507044
],
[
-0.1714920762,
-0.9456658444,
-2.0845535887
],
... | [
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_0545"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2448/MD_7750000883835836638142448.json | null | {"dipole-moment": 0.8243, "electronic-spatial-extent": 1087.3354, "enthalpy": -422.527549, "heat-capacity": 29.749, "homo-energy": -0.23575, "homo-lumo-gap": 0.25038, "internal-energy-298K": -422.528494, "lumo-energy": 0.01463, "polarizability": 78.68, "zpve": 0.158653, "hash": "7750000883835836638142448099472938820822087352277999488728581356038930261623986080233270471227712072366599143385068416263816922954185865417148233005765558", "id": "MD_7750000883835836638142448"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5782080706035898028981266 | 5782080706035898028981266635089561762604276142852323453047798245295613706720188450379401895690119344908779754758061218434716138764203801008010045579345370 | 2025-04-16T18:47:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.395178 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2741720414844522366971607 | 2741720414844522366971607536889513671505771005720880921801998550227432325783638357598790143848449080066311788171869538947020115572148799218136855156849487 | 4740034380929952345879815797350204632247904336128457933604531156445877059672878641107057541406783833576328198444788627111065297668425421553071361651062388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4698709814,
-1.3784076429,
-0.3946525456
],
[
-2.2955124212,
-0.4902537433,
-0.0550976638
],
[
-1.9558728704,
0.6826421086,
-1.0000163524
],
[
-0.8761704843,
1.2543705724,
-0.0574155687
],
[
-1.70186561,
1.3317003083,
1.2497109217
],... | [
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_2266"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7526/MD_6077909043712230468007526.json | null | {"dipole-moment": 2.4529, "electronic-spatial-extent": 1021.2247, "enthalpy": -422.591205, "heat-capacity": 30.799, "homo-energy": -0.23905, "homo-lumo-gap": 0.22338000000000002, "internal-energy-298K": -422.592149, "lumo-energy": -0.01567, "polarizability": 74.57, "zpve": 0.157817, "hash": "6077909043712230468007526413392784704647019219335469770403737724916332990204502313755978909361348956593773897945322649526036111128312363738723269865641735", "id": "MD_6077909043712230468007526"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5786865804272125355269786 | 5786865804272125355269786687671016886825012616303835240109649387133848196803498706115829013957486159334653424112878027155893689651866437661061838792605092 | 2025-04-16T20:47:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.380375 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5806333944961755748657346 | 5806333944961755748657346837125046925540113439300005847208090237788305339918035755750331656193041556342610360370773415732805507083333641713455817464541468 | 4611172219753243315180833086154830581999571334305555855013550592433185070948287203865820682663132268871105816884446917273468630568012575869027857019371570 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3910119349,
0.4520511598,
-0.4669281972
],
[
-0.0089884378,
0.1946463602,
0.0107106431
],
[
-1.0869485819,
0.7988973653,
-0.4932269588
],
[
-2.4627716893,
0.5325349622,
0.0747833669
],
[
-3.4914765232,
1.0219005217,
-0.7376377074
],
... | [
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_3443"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9894/MD_5107091996615945802049894.json | null | {"dipole-moment": 3.3828, "electronic-spatial-extent": 1241.7096, "enthalpy": -422.587778, "heat-capacity": 33.401, "homo-energy": -0.23719, "homo-lumo-gap": 0.21402000000000002, "internal-energy-298K": -422.588722, "lumo-energy": -0.02317, "polarizability": 77.89, "zpve": 0.156223, "hash": "5107091996615945802049894138584654947986546717089346534480938717420758742933853596976474803032475210841208259461339206521281082203030361567414827280074297", "id": "MD_5107091996615945802049894"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5790947895262926907379126 | 5790947895262926907379126285447495723909916158678185449465265675309323419299589100369234507499536261104269941633046155197054651322140710115685033462649291 | 2025-04-16T21:37:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.936521 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8655175873147918392662545 | 8655175873147918392662545218387131541090335579202606213227684835597424447318426471981788193504139542066191922556090757556845813226328621824911652083652740 | 4602456262630464663624368888993567232292114571925644958066877613125747518693862213287439873491039409448170955492908229421599526877761007102723230469994764 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3870196517,
0.4563402823,
0.1921409619
],
[
-0.8935915229,
0.827108049,
0.6115124708
],
[
-1.500644006,
2.2469433296,
0.372263328
],
[
-2.4789432998,
1.7970628745,
1.5056817848
],
[
-1.2464577881,
1.0558799461,
2.1103863173
],
[
... | [
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_1798"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2622/MD_2220017589242744584592622.json | null | {"dipole-moment": 2.2877, "electronic-spatial-extent": 909.039, "enthalpy": -422.503323, "heat-capacity": 28.884, "homo-energy": -0.23998, "homo-lumo-gap": 0.31595, "internal-energy-298K": -422.504267, "lumo-energy": 0.07597, "polarizability": 73.28, "zpve": 0.159746, "hash": "2220017589242744584592622995773059535369228409320030003125451470697424083377102114359275625695887580090502697314482857040828668978046163152934575261087378", "id": "MD_2220017589242744584592622"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1127286476046254601633621 | 11272864760462546016336217367275366045232789185436358631312873624929069686028989009078478115191125672858243487673064480731716901119056967314408505093372204 | 2025-04-16T20:35:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.23971 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9108112724106701321007815 | 9108112724106701321007815402590022570532174543331998299766327107417585747595548840998599941116723592924637169479622208522782498329787144481074076174817369 | 8401902400736389541904981114451899544179414085653959056671176129736467408779224203494514490039808183562549816229550379102761650248066874180897958637411722 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4739929665,
-0.0702995139,
-0.0212861817
],
[
0.0727746089,
-0.137426037,
0.1055331719
],
[
-0.4239969677,
0.6702613315,
1.1408605593
],
[
-1.9579963448,
0.568991046,
1.144378826
],
[
-2.5359018616,
1.2853737359,
2.3911454993
],
[
... | [
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_5926"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0591/MD_1252359419928691230530591.json | null | {"dipole-moment": 3.0509, "electronic-spatial-extent": 1704.4086, "enthalpy": -422.503271, "heat-capacity": 36.609, "homo-energy": -0.24783, "homo-lumo-gap": 0.2237, "internal-energy-298K": -422.504215, "lumo-energy": -0.02413, "polarizability": 79.44, "zpve": 0.152425, "hash": "12523594199286912305305917026928268301453563064767190638768314546785028722627221241938982893573659604552075538263416129785637160416614498669984501898247399", "id": "MD_1252359419928691230530591"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1126912093067712117800695 | 11269120930677121178006954410160410340196832992588590922927228693223130906702203093911023050036776420198899705319224194706107072722428508299038523157634205 | 2025-04-16T16:04:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.824801 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3593166869368554174957451 | 3593166869368554174957451007637671025743761527351967350272975483165957687187151323288337284024035469286118308022456559216803958462012001982994377229887141 | 10237688890704718906480670727195741791911264885632948712839912838136126436963898824802992405927551874403777209156300368442131768736629817956194078200023275 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0359006438,
-3.0655311318,
-1.1530871509
],
[
-1.528655926,
-1.6280953396,
-1.2794935047
],
[
-0.6846613139,
-1.4538794624,
-2.5389421829
],
[
-2.6766427651,
-0.5761609136,
-1.0628650614
],
[
-2.0304374988,
-0.1412729916,
0.2634399138
... | [
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_1547"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8471/MD_7301718374750480293548471.json | null | {"dipole-moment": 4.1888, "electronic-spatial-extent": 1083.6159, "enthalpy": -422.568487, "heat-capacity": 32.336, "homo-energy": -0.26894, "homo-lumo-gap": 0.27722, "internal-energy-298K": -422.569431, "lumo-energy": 0.00828, "polarizability": 74.67, "zpve": 0.15626, "hash": "7301718374750480293548471487591277197346724169900061626834874889550106326484803997883552534559625402462524728959567266591133503145475276437445948091569218", "id": "MD_7301718374750480293548471"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1126945046824711166117428 | 11269450468247111661174283920241163484210168882056887332908033770999178820053321433776887611793746698925390809534708881993868287328637928777914693938454753 | 2025-04-16T15:42:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.612805 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7588011297896779200160466 | 7588011297896779200160466297441619307357419306326062024804170055652947833864223713711156898909111188717510788052741512359834996741539492834738790007742358 | 7923540515491809648540573271214144829219896060492876780818673891513368626105520034495750402741068975580613424621630530659987817503157760506578759582838879 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4719017637,
-0.3944532838,
0.7509735301
],
[
0.0978527205,
-0.2506207715,
1.0270359606
],
[
-0.4890572997,
0.8347743211,
0.3410862402
],
[
-1.9501605221,
0.8913550249,
0.683929711
],
[
-2.7949884654,
-0.3585564393,
0.8976887942
],
[... | [
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_5971"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0626/MD_9548583492323933446460626.json | null | {"dipole-moment": 2.6223, "electronic-spatial-extent": 1349.393, "enthalpy": -422.521395, "heat-capacity": 32.771, "homo-energy": -0.23887, "homo-lumo-gap": 0.23323, "internal-energy-298K": -422.522339, "lumo-energy": -0.00564, "polarizability": 77.68, "zpve": 0.15554, "hash": "9548583492323933446460626992504628906208583121951310284767547463560794924692017975786979991521230617000054386487621518324925066515875919132546494086425583", "id": "MD_9548583492323933446460626"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1125142105725894630491650 | 11251421057258946304916509280025734731143882936011768216949641826456094233857481698732187948138538000716987362993770948198299366442173767938405446821926698 | 2025-04-16T20:11:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.720018 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7815298604833138931604930 | 7815298604833138931604930651837059816951089364277134722507119449823655951021558170297867231985437187244096336730613269051793521840566829494071809718566878 | 3529624056040144851978587789706143467818803475058226594886926999644859073219903886527741012803297869350062540759923997930415931232546590327079212221367005 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5314477,
0.1647590253,
0.6333101461
],
[
-0.8585984895,
0.3609575586,
0.604798615
],
[
-1.6327101608,
0.020757339,
1.8577770554
],
[
-1.6953413485,
-0.8886617555,
0.6467798297
],
[
-2.9154879219,
-0.8195867627,
-0.2563713398
],
[
... | [
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_1967"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1474/MD_8422222972842677805921474.json | null | {"dipole-moment": 0.9869, "electronic-spatial-extent": 964.3488, "enthalpy": -422.530957, "heat-capacity": 30.05, "homo-energy": -0.2395, "homo-lumo-gap": 0.31776, "internal-energy-298K": -422.531901, "lumo-energy": 0.07826, "polarizability": 73.65, "zpve": 0.158803, "hash": "842222297284267780592147416333598448688048434685498334062772535073121900418391125698001171508413227969488172588557122015115383065418757397861522199165234", "id": "MD_8422222972842677805921474"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1125772170610984055484640 | 11257721706109840554846400109978566161940594924480449540002137808602125734360318770424055667676090275152622889936994710792841289050034865447675754236969770 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.684888 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3425741711382949203562491 | 3425741711382949203562491756887752262066105532388560189381080980348496242469533490089130240132648209266832279314824164010591579928653440145874698146359097 | 4067720921117528216216455618518851885307861489204190735813948505611336018547071377244414578498852191131300391191358759318525214028053979487875577526177003 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.391445029,
0.0970574817,
-0.072373611
],
[
-0.7717026859,
0.4752384559,
0.6589287686
],
[
-1.9968662816,
0.2843809672,
-0.224507192
],
[
-1.9678934804,
1.0326883891,
-1.534810149
],
[
-2.7389423008,
1.5959672183,
-0.3733103853
],
[
... | [
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_3170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4708/MD_9025538034626262317084708.json | null | {"dipole-moment": 1.5586, "electronic-spatial-extent": 1032.1913, "enthalpy": -422.528141, "heat-capacity": 29.821, "homo-energy": -0.24527, "homo-lumo-gap": 0.30744, "internal-energy-298K": -422.529085, "lumo-energy": 0.06217, "polarizability": 73.61, "zpve": 0.158781, "hash": "9025538034626262317084708114152400367487882681864085580192549439176640489657862303171989058621405873159948651174337211007292781299215575710040782335932864", "id": "MD_9025538034626262317084708"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1125739461208565024534613 | 11257394612085650245346139809883801642074941015019042542495407034703477486315933145804409279466098257408692258638267828142989091544531663054923453079381596 | 2025-04-16T16:29:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.402099 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1338544878289136192626334 | 13385448782891361926263349123093072005758982463882086745055364045776618219060350377243119480878650442082557700195205770603488118731736130319562599513314655 | 11253811416237448614050368013491507507428890867661022545019558975435402106684512130717865475318629779235453431991757866951597056303889519188119811157134367 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2774560631,
1.8155506839,
1.2236497737
],
[
-2.0174365489,
0.9648580453,
1.2723011065
],
[
-2.3634227704,
-0.4218714758,
1.4468839935
],
[
-1.8281687004,
-1.0664120471,
0.2667875743
],
[
-2.0244543711,
-0.1026587376,
-0.7476917151
],... | [
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_4160"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8907/MD_3321071517479647702858907.json | null | {"dipole-moment": 2.0459, "electronic-spatial-extent": 1059.2645, "enthalpy": -422.554082, "heat-capacity": 31.12, "homo-energy": -0.23446, "homo-lumo-gap": 0.24288, "internal-energy-298K": -422.555027, "lumo-energy": 0.00842, "polarizability": 75.54, "zpve": 0.157363, "hash": "3321071517479647702858907744384744720205163043039755922156805468356895160239565354191890067808210527670727451190391785348469144750818446684750768821018619", "id": "MD_3321071517479647702858907"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1126086318048212802570248 | 1126086318048212802570248601088817881829017915001618213673025524947707767138477403852509825000828954209642747514097606716148711583907910964680177576240797 | 2025-04-16T17:07:04 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.240763 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7216258189543690953292012 | 7216258189543690953292012234254613803219919367055126236773431799079254318500331015874875756105943667526202636132483116152555126537949063017687095837332598 | 2979301195090665455591368509075326138578384868730006273392754235063438447997462777022244020720595538959223484799525237346873322293256192860799641078242108 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.713608407,
-2.1854099059,
-0.7336203724
],
[
1.8186048876,
-2.2922984972,
0.4926119632
],
[
0.7838134887,
-3.206902624,
0.179910727
],
[
1.2338202053,
-0.9138971169,
0.890430772
],
[
0.3196077693,
-1.0125506798,
2.0185401912
],
[
... | [
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_1310"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6877/MD_8326040234696284081996877.json | null | {"dipole-moment": 2.3, "electronic-spatial-extent": 1977.8514, "enthalpy": -422.538877, "heat-capacity": 37.515, "homo-energy": -0.25959, "homo-lumo-gap": 0.20775, "internal-energy-298K": -422.539821, "lumo-energy": -0.05184, "polarizability": 84.21, "zpve": 0.152917, "hash": "8326040234696284081996877685982577521510282127321561669665873682013911320261555970898940645681941182332246553951198366771040001438463439999829489440118361", "id": "MD_8326040234696284081996877"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1126807116212686000736677 | 11268071162126860007366775224238636350104764157986480828467346853442316720595522620465716623094970303452835358567732248419665781694855100191628731458306353 | 2025-04-16T17:47:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.0264 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2533080623893108602187210 | 2533080623893108602187210328191237785727229028782433303612770599454479834085334666196589065353430245795723609179922910301274401600126210855988142084121044 | 7055151137471991369859576789855384402558576213581506565817472097489457009313227541929470042450961757964971467949235575859229418381869322400220580821693877 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3817077205,
-1.794803795,
-1.9705292608
],
[
3.3013732313,
-0.9032881159,
-1.3452395896
],
[
2.0128999804,
-1.0802712627,
-0.7391795283
],
[
1.1058282254,
0.1138983345,
-0.7735082108
],
[
-0.3864335195,
0.0572510032,
-0.3489788026
],
... | [
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_0445"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7080/MD_8576796865704729846757080.json | null | {"dipole-moment": 2.0471, "electronic-spatial-extent": 1161.816, "enthalpy": -422.503807, "heat-capacity": 28.994, "homo-energy": -0.2478, "homo-lumo-gap": 0.32642, "internal-energy-298K": -422.504751, "lumo-energy": 0.07862, "polarizability": 74.45, "zpve": 0.158623, "hash": "8576796865704729846757080011094312271403633189788992922289714910247916611968745036034225754138582670445978201739967296635110728082577456431221346096949186", "id": "MD_8576796865704729846757080"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1126374223407438575137353 | 11263742234074385751373536099772241736079898007218080259550162186061489133844841640392300599997819312600023508721920971079768073842966353911493770872808752 | 2025-04-16T20:39:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.84549 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2287566630689434674048623 | 2287566630689434674048623390596176621458192463000519178554381645963224255284863167803853166997784248930653824975891799544835144705783808612632485940841983 | 498255248446939047701222566110157384397556116842856513658459688936195599091108471734976686172435665801409127960862636089767812551551714031643911832276065 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4177712743,
0.1837569411,
0.0961726279
],
[
-0.8452324685,
0.3995187599,
0.7184450463
],
[
-2.0746998332,
0.1814365973,
-0.2149072541
],
[
-2.6218910889,
1.5905900168,
-0.4713578527
],
[
-1.5472169655,
2.5089092531,
-1.1485231258
],
... | [
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_4218"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4712/MD_1334922863036070897744712.json | null | {"dipole-moment": 0.631, "electronic-spatial-extent": 1004.4112, "enthalpy": -422.534079, "heat-capacity": 31.639, "homo-energy": -0.24824, "homo-lumo-gap": 0.31157, "internal-energy-298K": -422.535023, "lumo-energy": 0.06333, "polarizability": 73.49, "zpve": 0.158014, "hash": "13349228630360708977447124811088365677706055986405406397901671163162277538507964335026862401945548071123970417829077819401987106825394999676161853122276889", "id": "MD_1334922863036070897744712"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1127320844776874489928846 | 11273208447768744899288468877119158545525139717712661942468651643038416884292438559635340686771714639576180677615966371509719680160377206077099898141309914 | 2025-04-16T20:29:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.467651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3146371173217906797074529 | 3146371173217906797074529244038111658837403140953567295485803921389059498696064283739330476923384238365117596895827807142074664625186670193181918029700199 | 5806619202113223603164391569732719185853242907652271192570310867094629510885019545609560001642679864086322328986394575414334492654371198844692515444540560 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4990343104,
-0.1397782191,
0.0517879131
],
[
0.1561934038,
-0.423732719,
0.4672993171
],
[
-0.44604378,
0.5530459795,
1.1713646057
],
[
0.0812784326,
1.601291182,
1.4499338878
],
[
-1.8443906145,
0.1424663494,
1.6090808717
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4662"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0108/MD_1235328772704795906870108.json | null | {"dipole-moment": 1.7458, "electronic-spatial-extent": 1368.8851, "enthalpy": -422.548629, "heat-capacity": 36.913, "homo-energy": -0.26201, "homo-lumo-gap": 0.27547, "internal-energy-298K": -422.549573, "lumo-energy": 0.01346, "polarizability": 77.53, "zpve": 0.153509, "hash": "12353287727047959068701087526652057371255882300228851520488938983356432181810176292025057264294043575233956336759511778298112326786551307555112186089488636", "id": "MD_1235328772704795906870108"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1128669614505729711734318 | 11286696145057297117343182581519081221777489443494838348446752206961262721917933273296077243626316408060604459346017417936959919549253131106555748543312149 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.895377 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1774360007533707151248954 | 1774360007533707151248954084499027418193030065982855712022652368729597534727426149650782779105722763370553258320768284832157631711608848982819766365849115 | 9238551626573219765756221481402097750079316100771997213807925110031714693365435010078126491937039208905819092063779469971032892852658269875330940209135119 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.665423945,
0.5645090353,
0.2526416916
],
[
0.4684940591,
-0.1577285004,
0.5139054467
],
[
-0.522423413,
0.6452940549,
1.3211593026
],
[
-0.2367652617,
0.8696500266,
2.8385926713
],
[
-1.7522878816,
0.7536438039,
3.1259619994
],
[
... | [
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_5226"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1400/MD_1325850847918258526881400.json | null | {"dipole-moment": 1.5225, "electronic-spatial-extent": 1078.1387, "enthalpy": -422.49904, "heat-capacity": 30.236, "homo-energy": -0.23997, "homo-lumo-gap": 0.30149, "internal-energy-298K": -422.499984, "lumo-energy": 0.06152, "polarizability": 74.2, "zpve": 0.157733, "hash": "13258508479182585268814000957300555153982562379909767861668601127137616575902782816669937708609094857972691442382090704142835843349935151223880895637787730", "id": "MD_1325850847918258526881400"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5809718835361070655992390 | 5809718835361070655992390286444378159630313855020741895284220745423128004744015344976524122216359476953830084204172633370799900404190652939732495422815993 | 2025-04-16T17:29:10 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.36783 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7929026574234016549961889 | 7929026574234016549961889936914586316528578359230461398781842449720942880507440188879767144915514889764130009532744372401431838605219054181867153127394425 | 13006196738318469339917157047498621603072554204565066715484593794186674258683967855603814312113802026425750590110210277272274190548094221697684051517840729 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.0127793086,
-1.0469791406,
-0.7439433421
],
[
2.669837054,
-1.2180520174,
-0.0557086158
],
[
1.7129542605,
-0.4262699783,
-0.734860643
],
[
0.427399296,
-0.5024801818,
-0.1710040502
],
[
-0.4669641671,
0.4956920642,
-0.8835313889
],
... | [
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_6079"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2642/MD_5877029105874885157552642.json | null | {"dipole-moment": 1.6841, "electronic-spatial-extent": 1544.0052, "enthalpy": -422.472864, "heat-capacity": 35.882, "homo-energy": -0.26018, "homo-lumo-gap": 0.28328000000000003, "internal-energy-298K": -422.473808, "lumo-energy": 0.0231, "polarizability": 78.92, "zpve": 0.152998, "hash": "5877029105874885157552642006816095398386643539216816558489708207464182627136914133096524590525499024161209530645050496903373778373517151555459123116261085", "id": "MD_5877029105874885157552642"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5811459533187384485272727 | 5811459533187384485272727267087248922488200732641407914362826309700045313206452699648603724778962973871412560962913660246121475192707678982003316781798586 | 2025-04-16T16:30:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.11823 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1006683645176542630093160 | 10066836451765426300931605655995518351600958131995398401166881356198862606412673580121476489737698141544181320874570561712946065488845541685729842429458722 | 174832004883893523993305746023977386759104479522391107496131418497840866871297868474485566455160778473485249180663869792966777400556883878381981057862433 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3621569528,
-0.61832081,
-1.0346435841
],
[
1.2352617954,
0.1340876442,
0.3046498438
],
[
1.8567754575,
-0.6701448244,
1.4244767208
],
[
3.1070270686,
-0.4870261959,
1.8513775489
],
[
3.9730101224,
0.5532736151,
1.2431458757
],
[
... | [
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_3476"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1171/MD_1301153913636734681831171.json | null | {"dipole-moment": 2.617, "electronic-spatial-extent": 1035.963, "enthalpy": -422.542973, "heat-capacity": 31.885, "homo-energy": -0.24855, "homo-lumo-gap": 0.24217, "internal-energy-298K": -422.543918, "lumo-energy": -0.00638, "polarizability": 75.1, "zpve": 0.157754, "hash": "1301153913636734681831171182916584088505548219906422099432451269754272376983932811568978260010188252931972890981311779195082912594521121752573368240788560", "id": "MD_1301153913636734681831171"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5789041393037304713271456 | 5789041393037304713271456801653172305711401421740264176687649335978234701810667073295720303660116905802235635913024712100920278057475972693250750901156569 | 2025-04-16T16:49:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.846179 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3288488442540626594656733 | 3288488442540626594656733547970858602729658745906444888160450998414216395696361489137335753349879132197348104464541591687170715244689068488804632444189751 | 9940524161380085855047969850884340057941459150956294047421454127193937164867932406482847881335089850606296968950084783381781874533479927852106791563198703 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1512028647,
-0.5209922201,
0.2178900655
],
[
0.052153406,
-0.0922366544,
-0.020845843
],
[
-0.2798090037,
0.8823625361,
-1.1258142131
],
[
-1.0006361127,
2.1329806848,
-0.589655988
],
[
-1.5398860355,
2.9942554691,
-1.6944182921
],
... | [
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_0956"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4521/MD_9455635379186311975024521.json | null | {"dipole-moment": 3.0628, "electronic-spatial-extent": 1550.3435, "enthalpy": -422.493525, "heat-capacity": 31.767, "homo-energy": -0.24264, "homo-lumo-gap": 0.2213, "internal-energy-298K": -422.494469, "lumo-energy": -0.02134, "polarizability": 77.49, "zpve": 0.155158, "hash": "9455635379186311975024521439597640401015979145183974754628060871965972631673769783410164015326475720123777039577220965328673429827691470641728910625845754", "id": "MD_9455635379186311975024521"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5792410903672553907857648 | 5792410903672553907857648982237294058091100610460306080224812593060119961728534637654317888915286609460287754765998109464640136090082690721877367844637472 | 2025-04-16T18:09:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.493919 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1215829192297511226399840 | 1215829192297511226399840595996356439768250323196943184439955955666934318506968143743806578113204457393950567127382230670429498436866131683122861247626463 | 2032298343436885394094358318493850958155293631697987046200182239571278458454842562142238805915514794593892188262154213140782477551621285369582962868727836 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2064740554,
1.3436803453,
-2.2241880295
],
[
1.1933080026,
1.6419810285,
-2.3129341887
],
[
0.7245080552,
0.8931321309,
-1.1865828341
],
[
1.1834845528,
-0.5533125028,
-1.0072431755
],
[
1.8470939411,
-0.5792401852,
0.387832248
],
... | [
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_0417"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3386/MD_9762677614669113108393386.json | null | {"dipole-moment": 1.8186, "electronic-spatial-extent": 1040.7366, "enthalpy": -422.520357, "heat-capacity": 30.763, "homo-energy": -0.24793, "homo-lumo-gap": 0.30254000000000003, "internal-energy-298K": -422.521302, "lumo-energy": 0.05461, "polarizability": 74.3, "zpve": 0.157282, "hash": "9762677614669113108393386781280910738990276441944846057901078149672272950385797704493499223373272818216571413524795153919089896157264721206328538042254868", "id": "MD_9762677614669113108393386"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5792451423087669000606229 | 5792451423087669000606229579305551186093436257807902787775243290391501358809367697429728395342653678917580099752427024656720506364467423551467133582062394 | 2025-04-16T17:54:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.988032 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1359014615630503789394649 | 1359014615630503789394649108829345383368064615291542648899635093593225479217726810297579224476597051230078203569830108717690759226000939578559769067524250 | 5082354803528095684515293301379395344638810771626478123086301021138789744694597400378919649907661134896611016781839693647882728510556949726425983838327340 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4348204296,
-0.3093681711,
-0.1144162651
],
[
-0.0144122257,
-0.1783919144,
-0.0424354774
],
[
-1.2153751516,
-0.097321546,
0.0163187121
],
[
-2.6671613491,
0.0377515149,
0.1169567988
],
[
-3.1277444943,
1.4919647794,
-0.0016808225
],... | [
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_4896"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2798/MD_1190090259632736177592798.json | null | {"dipole-moment": 2.5001, "electronic-spatial-extent": 1477.6732, "enthalpy": -422.494789, "heat-capacity": 36.347, "homo-energy": -0.2474, "homo-lumo-gap": 0.29411, "internal-energy-298K": -422.495733, "lumo-energy": 0.04671, "polarizability": 79.54, "zpve": 0.153802, "hash": "11900902596327361775927985436783464937144880459645857127253689336304817679386179771273163409484911256371322921237485977397555930340677389789377618775194471", "id": "MD_1190090259632736177592798"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5794385150543955448807291 | 5794385150543955448807291490293496294652958183544416703205070865337633353757185367200419654115597045213031868871439355421979023631057014891338496336718102 | 2025-04-16T16:57:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.796047 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6066244940958044396579981 | 6066244940958044396579981405579046459333358030014239983894334990359472585048697163621825889019559749129399918083007566529112608419341148868410880438645901 | 3435713370001160566480925621855561429925792310193600917710033193843372070072753280567988014264347134398872307602786481271734946351771865538453898990392231 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.9716099622,
-2.0694488545,
1.6946593961
],
[
1.9530676043,
-1.9610261597,
0.5562664386
],
[
2.6447513098,
-2.0400633605,
-0.8113124653
],
[
1.7417272188,
-1.9681099279,
-1.9043064082
],
[
1.117123061,
-0.6616712513,
0.6409589028
],
... | [
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_4777"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3208/MD_1464088075552762412393208.json | null | {"dipole-moment": 2.881, "electronic-spatial-extent": 1994.9738, "enthalpy": -422.523204, "heat-capacity": 36.754, "homo-energy": -0.26252, "homo-lumo-gap": 0.20554999999999998, "internal-energy-298K": -422.524148, "lumo-energy": -0.05697, "polarizability": 84.25, "zpve": 0.153602, "hash": "1464088075552762412393208065320089038980701483870442759098830007870046320916423677004711538205931803687699628749419001461433150644604036407197436200435032", "id": "MD_1464088075552762412393208"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5795574311348791511215189 | 5795574311348791511215189564444069478219470382453745919698324168379018874325971561371971542462215477787032663683462399531756147447063979542118295085311441 | 2025-04-16T16:30:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.630928 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1273635847151424887659779 | 12736358471514248876597793468317783836667028919137236764556937444317441040192136186953900535544368640702190321595342591753580005389180075863747838324168305 | 6450001321644966089483280491701431859021506813790601342084156003096462049777221613162177883395054539851285607321317622309870938570012948363250309673657900 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3836875766,
0.1233845148,
0.3338775437
],
[
-0.6197285558,
1.0486907005,
0.6111481515
],
[
-0.7929163754,
1.7054034497,
1.9899705676
],
[
-2.2428933811,
2.0199523178,
1.5199624215
],
[
-2.3178985106,
3.2680304725,
0.8482160905
],
[
... | [
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_2256"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1625/MD_6679851508658380968961625.json | null | {"dipole-moment": 1.4248, "electronic-spatial-extent": 912.1583, "enthalpy": -422.528316, "heat-capacity": 29.359, "homo-energy": -0.239, "homo-lumo-gap": 0.31353, "internal-energy-298K": -422.52926, "lumo-energy": 0.07453, "polarizability": 73.66, "zpve": 0.159173, "hash": "667985150865838096896162536903621958625512278526070279020746119664596769666973641334525022820779709081038038693546763973931465199064495669629210669293362", "id": "MD_6679851508658380968961625"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5800349920328667136761840 | 5800349920328667136761840692890982642079804320708979842335857674543872962404825698957562132518668364994904862917418902228625274180039167944669117631630554 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.525266 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9660278184817531682624564 | 9660278184817531682624564244066069169713558585329564683260178728962655620176107233566825202392636580277769381133859770015066081124521310725757373830528898 | 3921308100988612095382814193246353659346890425019067599686817769385124831888139732370375829051932884324394320123769389531612551862369102666062842113765768 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0451665095,
0.1166357096,
0.1832960027
],
[
1.4538707101,
0.0421664005,
0.1103648263
],
[
2.3651295477,
-1.217466873,
0.119065364
],
[
3.3404172817,
-0.0381821904,
0.0302800819
],
[
4.7147300439,
-0.1504279223,
-0.0309702704
],
[
... | [
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_2098"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5805/MD_3497048940494802057975805.json | null | {"dipole-moment": 0.9745, "electronic-spatial-extent": 988.3737, "enthalpy": -422.522092, "heat-capacity": 31.596, "homo-energy": -0.22617, "homo-lumo-gap": 0.29747, "internal-energy-298K": -422.523036, "lumo-energy": 0.0713, "polarizability": 74.53, "zpve": 0.157014, "hash": "3497048940494802057975805344308187545688827533645995806902384614352543198425442050786397368792974107587139499023388751795234983100217482036291761757698826", "id": "MD_3497048940494802057975805"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5808947508232933336624717 | 580894750823293333662471734093862530683793668286118776409577123836494632781150641578169556725633461533737173249329272021808561021390235833771089659931454 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.106583 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1201925505473646380643514 | 12019255054736463806435142467782952879254267978496103657054710291525850785345970353874787589677667472400616674301660458030919553788351627717306974920053582 | 2993786797542034628863535072034023421194384777421145546705013253055611421834783515085761289650503269585519636428627874740692969984224058565324186464441363 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9696094508,
-0.143666368,
-2.3298366158
],
[
2.0191212804,
0.7800679419,
-1.6723825769
],
[
3.3030019215,
-0.061152456,
-1.4936453207
],
[
3.0182190165,
-1.3287169503,
-0.657788732
],
[
1.7835472252,
-1.9805443063,
-0.9639971114
],
... | [
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_0130"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7184/MD_1008104923458095505527184.json | null | {"dipole-moment": 1.7366, "electronic-spatial-extent": 910.2584, "enthalpy": -422.546419, "heat-capacity": 27.554, "homo-energy": -0.23987, "homo-lumo-gap": 0.32288, "internal-energy-298K": -422.547363, "lumo-energy": 0.08301, "polarizability": 72.18, "zpve": 0.160944, "hash": "10081049234580955055271847284286032805566613821408506748564597669054134981369045871134787332202361603433964246157787992686200872629300536265889315384717186", "id": "MD_1008104923458095505527184"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5816690068193433442353431 | 5816690068193433442353431066213489743865213343746146814314331962042133303347452713000933682661166289990403443042067186223852545046831980082953132808336752 | 2025-04-16T15:43:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.947514 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2194674918874103384199116 | 2194674918874103384199116399770450691606713169178283201928741171806473207956361720170302442706087901888668221800208236055184107838760328741574347895150875 | 8369618823104974620476636884106014247255533072385129616329633713964492158596623786036325996412257366718032872275474546088036474997599275651081224612307469 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0696371676,
-0.1044763507,
0.2093205605
],
[
1.3982228641,
0.171460093,
-0.044275234
],
[
2.0724286938,
1.291105971,
0.6467957726
],
[
2.2626700527,
-0.0473665092,
1.0907752099
],
[
1.9151380145,
-0.2818181395,
-1.3151676284
],
[
... | [
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_5866"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5886/MD_1030598423064035902545886.json | null | {"dipole-moment": 2.7377, "electronic-spatial-extent": 2062.9242, "enthalpy": -422.492302, "heat-capacity": 36.249, "homo-energy": -0.24647, "homo-lumo-gap": 0.27677, "internal-energy-298K": -422.493246, "lumo-energy": 0.0303, "polarizability": 82.55, "zpve": 0.154009, "hash": "10305984230640359025458869487665394277276299941956695592901853249093813334974408109340772937520569461334949146872003141789077286361427602843429453218564849", "id": "MD_1030598423064035902545886"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5818273319055489284533674 | 581827331905548928453367457086402533963192234777780828309359534845946182395543493984171917535904533676660251835817383337469625530714567364279906460364733 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.609205 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1086773480971244131856606 | 10867734809712441318566069195220614542192023121505036577990292270258318010593815222924123572784809650959257742059961557327684739599960675340303917574805748 | 4644771710350456125457944514391060932981059967787920862359579489745570635523466153606530781904760208843731270955925135698099318305965203806320728011515383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8450202327,
-2.5249033079,
-0.9032048552
],
[
-2.0270436529,
-1.2439774713,
-0.8693577905
],
[
-0.8424762506,
-1.3084102489,
0.1110855777
],
[
-0.0595782454,
-0.002846328,
0.0780844734
],
[
1.1511847943,
0.0313374041,
0.0942773891
],... | [
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_4194"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1368/MD_1329466708965136329401368.json | null | {"dipole-moment": 2.116, "electronic-spatial-extent": 1144.3061, "enthalpy": -422.560899, "heat-capacity": 31.725, "homo-energy": -0.23782, "homo-lumo-gap": 0.22322, "internal-energy-298K": -422.561843, "lumo-energy": -0.0146, "polarizability": 76.43, "zpve": 0.157118, "hash": "13294667089651363294013685882203895592134897861491585785289598706978293993902857124982837233915881842933530359264937287967204218804926757368723611950312599", "id": "MD_1329466708965136329401368"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5819175576662585076145167 | 5819175576662585076145167372105236804405396102078323574825807830641264381376193293992008951309521432818161292952997537141775386965711388924398418348507747 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,495.40529 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2757540559998729680959425 | 2757540559998729680959425238548310033204661255760454195636750788565644450563546941825482114923043238704547142486846864085745214681886043847182270799951916 | 13221188421040311722356024422558585309511621971442272249744886711217666822483050439290398036771535238520818980297603554345375954600711059820134249797008940 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.08812771,
-0.5534333987,
-0.8616262749
],
[
0.8743849447,
-0.1210534053,
0.582646734
],
[
1.9614840984,
-0.7514195277,
1.6171600756
],
[
2.5522217629,
-1.9722015026,
1.2906488824
],
[
2.8201971488,
0.5638134421,
1.4238912294
],
[
... | [
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_2665"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8365/MD_1086667575888440040398365.json | null | {"dipole-moment": 0.877, "electronic-spatial-extent": 1066.828, "enthalpy": -422.407221, "heat-capacity": 32.429, "homo-energy": -0.22718, "homo-lumo-gap": 0.27592, "internal-energy-298K": -422.408166, "lumo-energy": 0.04874, "polarizability": 76.07, "zpve": 0.155548, "hash": "1086667575888440040398365550777572771005536956420423371176029319138589980659418028466302109276946405155356661377168404415097982433466725921682701122200544", "id": "MD_1086667575888440040398365"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5819902125187999050647446 | 5819902125187999050647446243614805583223682091264831837475194613376110258425013093777998504810630937626928478383657182502057927201138745405405600220175771 | 2025-04-16T21:21:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.734068 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1039022641520090401337703 | 10390226415200904013377038242181280723662199881378050492331156615643903193931608813221005055646559659139795977552945102437877482802624248981516794542747491 | 7353323690059601979505765501796472074620274633794605264177277226947817017411644485273949894579084221543811597175328691181003578839452082903669285038877744 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1668710595,
1.6817909044,
0.3567986038
],
[
0.8710160192,
0.1987898172,
0.1033216989
],
[
1.9465094936,
-0.472748595,
-0.7313713041
],
[
1.9410555692,
-0.3097074375,
-2.2803149374
],
[
2.8050278338,
-1.5829733392,
-2.414866961
],
[
... | [
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_5518"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5047/MD_1213120014266244730705047.json | null | {"dipole-moment": 2.201, "electronic-spatial-extent": 1242.5043, "enthalpy": -422.489197, "heat-capacity": 32.75, "homo-energy": -0.25066, "homo-lumo-gap": 0.20837, "internal-energy-298K": -422.490142, "lumo-energy": -0.04229, "polarizability": 76.83, "zpve": 0.154632, "hash": "12131200142662447307050471862122514599580273487923138883231273710196875183862777105005838997757480406366323704999400315733248398723950807174579003295052471", "id": "MD_1213120014266244730705047"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1128338087841693922245934 | 11283380878416939222459341497746824236712327675012050525202035517934609423428681918347509487097694353100654703895115827067651226121868453403818098872705522 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.047235 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4517468969464139054795359 | 4517468969464139054795359010097047728587550815654181084551188219079944912174316963543689030120466032873941129817919573462009043109542514448790513828230652 | 1784842170494778611674656651677275948356198304980130880199625726322777218369800784372943550596377643286944635498711349194911546611376109817267689884870679 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1902928231,
3.0141351484,
1.1068756582
],
[
-1.0561479923,
2.3835459298,
0.5456346316
],
[
-1.1041534433,
2.188806219,
-0.8697533867
],
[
-1.0605267659,
1.0323442481,
-0.0588513673
],
[
-2.1155924235,
-0.0930798042,
0.0029537074
],
... | [
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_3660"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7764/MD_9066015029318642451337764.json | null | {"dipole-moment": 3.2758, "electronic-spatial-extent": 1172.72, "enthalpy": -422.537844, "heat-capacity": 34.163, "homo-energy": -0.24098, "homo-lumo-gap": 0.20433, "internal-energy-298K": -422.538789, "lumo-energy": -0.03665, "polarizability": 77.02, "zpve": 0.154184, "hash": "906601502931864245133776474054827615283374104925615180122873430388727825296440866068198927312560116372295371960385369051843700985800844199099071893028478", "id": "MD_9066015029318642451337764"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1128389774272316898799101 | 11283897742723168987991014397031513880293036404686521147647410487811193252772263217798236824157658255436150270370176077778082333541009088112625577199331146 | 2025-04-16T21:40:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.822369 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5612752664343428101923456 | 561275266434342810192345685302494914922372510429168159727868248337023306721750709232027675593072427714245267069596521439482358660483950095522472092737516 | 13330348371029625680816074952015766849890959009605846209349451500739830198850540412286275198049766619708475956382100917420068117606980468782855954082369873 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5521485792,
-0.0933001937,
0.5929324737
],
[
-0.7294350569,
0.4269006992,
0.8600501989
],
[
-1.2722668133,
0.236764108,
2.3082870288
],
[
-1.4348236421,
1.7684708388,
2.4702724293
],
[
-2.7806050637,
2.3238368287,
1.9708196539
],
[
... | [
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_4090"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0257/MD_5810367667194951474090257.json | null | {"dipole-moment": 0.4314, "electronic-spatial-extent": 1162.6349, "enthalpy": -422.495982, "heat-capacity": 29.951, "homo-energy": -0.24124, "homo-lumo-gap": 0.30633, "internal-energy-298K": -422.496926, "lumo-energy": 0.06509, "polarizability": 74.46, "zpve": 0.157787, "hash": "5810367667194951474090257297459576508449704944768302944240059389537136699002464800490348619286796486892355114711327116378425849598253407654953033748477611", "id": "MD_5810367667194951474090257"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1128308843980634574824178 | 11283088439806345748241784378669554308667325154584702204786425226373431391131114732314798519683483734096217852007912016720564425206705708635947363930437703 | 2025-04-16T16:31:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.88287 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8796844293986347640873850 | 8796844293986347640873850047452981599339101102893244800282314713318094861647466248836887519932595383056324232832110946612864061781481932048004794541997611 | 12411207439333652004515660260219205001868241796464305772950271711610516103520885563723359712032034484371965988659077249498025744755743211688798714331995919 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0599995891,
-2.3758361216,
-2.0045196921
],
[
-1.9351610021,
-1.2795833622,
-1.1368407591
],
[
-3.2039978378,
-0.6984485117,
-0.5583808823
],
[
-2.4528461334,
0.0170212227,
-1.673089639
],
[
-1.6501870752,
1.2803479833,
-1.4199795941
... | [
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_2062"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6039/MD_7188016950433281900336039.json | null | {"dipole-moment": 2.0713, "electronic-spatial-extent": 1124.683, "enthalpy": -422.570747, "heat-capacity": 32.423, "homo-energy": -0.23814, "homo-lumo-gap": 0.22205999999999998, "internal-energy-298K": -422.571691, "lumo-energy": -0.01608, "polarizability": 74.68, "zpve": 0.157125, "hash": "7188016950433281900336039113572362637268758113206335683776636851971897587859258279743536779279916881700371781279751509383139813992939076524302905133192740", "id": "MD_7188016950433281900336039"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1128882130403173122489555 | 1128882130403173122489555602965633392103591413001962682652512586087387235004880331186025474680872251724130505156242157244102219432354015315472993931724385 | 2025-04-16T16:25:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.242414 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7962296145720111643657994 | 7962296145720111643657994481528132766855154233633496263093800497242915564978768062381419520477258817822117225231509206448859583388073831225898020149476160 | 6128453169293857449943990307501906787209990860934871083039665505992677358381517249947258776979092958012562114421890566863191276535279081869012100995962946 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4740907517,
2.9259109189,
1.016388026
],
[
0.7781341257,
1.6194795848,
0.5559176388
],
[
-0.221359993,
1.2171875527,
-0.5415063048
],
[
-0.1590356655,
2.105424872,
-1.8017273145
],
[
-0.9892339632,
3.3906983873,
-1.6747251783
],
[
... | [
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_5820"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6548/MD_3519492851344387893656548.json | null | {"dipole-moment": 5.1431, "electronic-spatial-extent": 1174.3455, "enthalpy": -422.58283, "heat-capacity": 32.375, "homo-energy": -0.22835, "homo-lumo-gap": 0.18669, "internal-energy-298K": -422.583775, "lumo-energy": -0.04166, "polarizability": 78.64, "zpve": 0.157814, "hash": "351949285134438789365654839318138031595527718409243637776225025079932857662537534000891976363530269307618948916552531901770393067900619549571442315497412", "id": "MD_3519492851344387893656548"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1129046631371335366767999 | 11290466313713353667679991374727307092526343279738073407618948473854502487385556333851626598377335448004840811353584966809014078176171166000647490566621746 | 2025-04-16T16:32:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.656616 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1323362804809675245524536 | 13233628048096752455245367287761550498946617691852962682548013967895769577080161858447457733455751747206001078892560506200545268241297643721591214261461714 | 1921128750135384832120627902363232889117780547260049655880025574483013131109980163200704836155240911566337842587293086944961318675163571096124543046416314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0069720514,
0.0622460455,
0.0300866764
],
[
1.4917473891,
0.0939268223,
-0.0992143028
],
[
2.1621201282,
-0.26736851,
-1.4225474066
],
[
3.5841800913,
0.3150237577,
-1.3393688205
],
[
4.7162194271,
-0.4574831339,
-0.6210958787
],
[... | [
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_1981"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9696/MD_1259583857250254969659696.json | null | {"dipole-moment": 3.1236, "electronic-spatial-extent": 1041.6162, "enthalpy": -422.527543, "heat-capacity": 29.911, "homo-energy": -0.23706, "homo-lumo-gap": 0.3025, "internal-energy-298K": -422.528487, "lumo-energy": 0.06544, "polarizability": 73.77, "zpve": 0.157895, "hash": "12595838572502549696596961676205422362358750026860438606298224840726873446392947353402516507437229503368706330930678971005754436357909913466630765014997428", "id": "MD_1259583857250254969659696"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130884690107895655119833 | 11308846901078956551198330589503845761796561100217022234727726549858804537097327842807331327873732605987821763287887377720562108229237525871405625227430105 | 2025-04-16T16:09:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.507298 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8300846840871944511343387 | 8300846840871944511343387965829517764490716681185768313912339770793702706268648126862252265699524337853693342558255911821718130751465287919937776517085856 | 6805566797385442350910939828640660756848703556149376428213945189240983581736033499406743206226419240105230674245043492290418381910953415642681044590735938 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.455416845,
0.165233639,
-0.1953141033
],
[
1.1969396022,
1.6559460579,
0.1612364757
],
[
1.5146947911,
2.0222993844,
1.6112503069
],
[
0.8576180514,
1.184320548,
2.5648884324
],
[
-0.4155404831,
0.7032441882,
2.1823013149
],
[
-... | [
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_0207"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0673/MD_1003854277530007334510673.json | null | {"dipole-moment": 2.4959, "electronic-spatial-extent": 857.5774, "enthalpy": -422.561647, "heat-capacity": 26.768, "homo-energy": -0.25081, "homo-lumo-gap": 0.32891, "internal-energy-298K": -422.562592, "lumo-energy": 0.0781, "polarizability": 72.7, "zpve": 0.161308, "hash": "10038542775300073345106732889177732328501221842653497215485492977614372466904699317446192256868799104821962936910274979175857500485549942923406584080116888", "id": "MD_1003854277530007334510673"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130697235699339388608413 | 11306972356993393886084130767330131080137810625547692895966974921525609432456942431384693767558938856930491861439746260687750801696917324257144490853890000 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.878497 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3164889877270975464311085 | 3164889877270975464311085407683014735222339193812025791230956428426925694611142228440034539478880196065191043241918723803319641992651513972170708696742960 | 11990560335562318969458586913802022335216458973094304997276320448636112907058930839880478295887969674174218259851914628966033640455603663507834414340318433 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.444150558,
-1.2448103361,
-0.869928672
],
[
3.9534806716,
-0.0475820408,
-0.0390749357
],
[
4.4658678363,
1.2921842233,
-0.629502277
],
[
4.4865126767,
-0.132930371,
1.4028016294
],
[
5.2588603371,
-0.9618358004,
1.7997933675
],
[
... | [
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_4589"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0692/MD_7881151356708657710470692.json | null | {"dipole-moment": 1.4913, "electronic-spatial-extent": 1715.8215, "enthalpy": -422.52562, "heat-capacity": 38.109, "homo-energy": -0.24867, "homo-lumo-gap": 0.21831, "internal-energy-298K": -422.526564, "lumo-energy": -0.03036, "polarizability": 82.19, "zpve": 0.152573, "hash": "7881151356708657710470692536247315923954643476458138449640890184451766098356669861857082755492300812910338410091300270268284770102986073975231808588687044", "id": "MD_7881151356708657710470692"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130386849266550950299183 | 11303868492665509502991832910742337942509286293558721971526510979299184392383642133341790726814298696429154473952024595895320039391319203659138332456336147 | 2025-04-16T16:30:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.883994 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3962634874453546417872577 | 3962634874453546417872577182652648284250485972949122905772473124815915304526375016158752900309368684989071794316008333100873535506424976540492643850628410 | 5218672945185497830661173254442274963115885446180875747386576810430609260919774900327070157949822572876741791379884609925914626216145431605867836284880463 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1801112259,
1.3616484262,
-0.013371687
],
[
0.0501946654,
-0.0532495677,
-0.0124037383
],
[
0.1434157028,
-0.568559118,
-1.4754862365
],
[
-1.426574186,
-0.6445136855,
-1.5183878209
],
[
-1.3848094548,
-0.5556648851,
-0.0084900871
],
... | [
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_2334"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3569/MD_1734026556537631681713569.json | null | {"dipole-moment": 1.7576, "electronic-spatial-extent": 1030.2917, "enthalpy": -422.535507, "heat-capacity": 31.215, "homo-energy": -0.24004, "homo-lumo-gap": 0.25274, "internal-energy-298K": -422.536451, "lumo-energy": 0.0127, "polarizability": 77.9, "zpve": 0.158067, "hash": "1734026556537631681713569302861164842602057111900486146774553229833121191915943336342590218271626591825777213328076555624762527262097313043321814737454611", "id": "MD_1734026556537631681713569"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130394433856239547966856 | 1130394433856239547966856806576397895009870414173866238560672879619698428445194502746556254047368631237928125232428804348979510121003352276577779192141761 | 2025-04-16T16:29:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.522137 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7469011577009654594667261 | 7469011577009654594667261077060252239862762636945928147593326696737667972945410347619687378171861184316272360528482066302213665543675071963701579912261025 | 4395749008627911918005129544054434658309306690014945321722926331321241349293905018526693887023461081079379066827483746045937140567363762405366181600771728 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3748900918,
-0.0571120064,
-0.14398643
],
[
-0.0044018643,
-0.0862663796,
0.1641224488
],
[
-0.4455319925,
0.7235433122,
1.2556388647
],
[
0.0701748024,
2.1669488159,
1.1967039826
],
[
-1.9668154307,
0.6779598826,
1.2364598642
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4856"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1617/MD_1766638066285609610331617.json | null | {"dipole-moment": 1.0051, "electronic-spatial-extent": 1084.7309, "enthalpy": -422.520415, "heat-capacity": 32.915, "homo-energy": -0.24238, "homo-lumo-gap": 0.23732, "internal-energy-298K": -422.521359, "lumo-energy": -0.00506, "polarizability": 75.8, "zpve": 0.155587, "hash": "176663806628560961033161741182405126001109719174804082519995817395553418408937383995385960340241852831225940195628097485625005252849758884891736187808880", "id": "MD_1766638066285609610331617"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130141677540936638578837 | 11301416775409366385788373540768157537756483229351265548903530813069762604315830830527538955977583340586049244958833697390119051374417095157198910550500326 | 2025-04-16T21:57:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.084515 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4860612755972539773478419 | 4860612755972539773478419271894246423371367676528265372471723517609358675691860739714450199990105119133143837209152294259733276141723754985561367280979527 | 12925640645652335334975457158205175047403139245113387985306730175276399980045132770533738305285348672788526270452907559164145115165428996703836863766213052 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1305471358,
-0.2167953859,
-1.1975624843
],
[
-2.1646548733,
-0.1878259907,
-0.018140552
],
[
-0.9217471253,
-1.140176016,
-0.1370662563
],
[
-0.0094898792,
0.092154437,
-0.0115770635
],
[
1.1781257091,
0.2676785405,
0.0088151432
],
... | [
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_3657"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2345/MD_6304539080972350064972345.json | null | {"dipole-moment": 2.8291, "electronic-spatial-extent": 1153.266, "enthalpy": -422.539097, "heat-capacity": 34.395, "homo-energy": -0.2347, "homo-lumo-gap": 0.21670999999999999, "internal-energy-298K": -422.540041, "lumo-energy": -0.01799, "polarizability": 77.37, "zpve": 0.154836, "hash": "6304539080972350064972345737203454368120181520763630450702742565338510246245197438567085296441480947350938422344256855547165747992891473032007855818843867", "id": "MD_6304539080972350064972345"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1128997761509211086429034 | 11289977615092110864290340064704486309104201081142631152582940425363665027444118878020355750940839215556992095198700235829275417375599382892545120951243663 | 2025-04-17T18:48:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.618474 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4350116693789863848937551 | 4350116693789863848937551290219561147849164127592351439337702639169849593717481062625812816707975325886200529281451465972066097057385942002793052820007913 | 13378079177953685476925729629939385958673102454565478185747391263623656975628273685198965764825507693629749937604137068472716783368062750288453642026885680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9171428582,
1.4218016666,
-0.7094428163
],
[
1.6889626092,
0.0617137348,
-0.0638098035
],
[
2.8233467841,
-0.5123519627,
0.8128501854
],
[
2.9058388598,
-1.7021857746,
0.0024223735
],
[
1.9079647717,
-1.223378396,
-0.905571401
],
[
... | [
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_4425"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9231/MD_1071644799770844201779231.json | null | {"dipole-moment": 3.4749, "electronic-spatial-extent": 1092.9167, "enthalpy": -422.487167, "heat-capacity": 31.152, "homo-energy": -0.23532, "homo-lumo-gap": 0.30328, "internal-energy-298K": -422.488111, "lumo-energy": 0.06796, "polarizability": 74.6, "zpve": 0.156038, "hash": "1071644799770844201779231081384376686653698589220946814858473867258185334922580887707432402109510161982684753791143963426657457490718044885445780654567025", "id": "MD_1071644799770844201779231"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1129117166386383638592643 | 11291171663863836385926430870581578216467263060444973852470014682724520464698700689264071590246515004741415727891698106493942499549217610176547729095596418 | 2025-04-16T20:11:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.094927 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9576925194583775894644339 | 9576925194583775894644339802738021723314154518406004156967529039478672806676188873719893761345612332564752146855459763607488442337744535501892171330154655 | 12013847784094642340132615055896892444478393397717401081929566621605554636770118950833820725960742353856030787523783495935760482202561666228881467070759080 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6105969199,
-0.1852067536,
-2.4334754386
],
[
2.44337316,
-0.3136784062,
-0.953372691
],
[
2.5771958494,
-1.5399907375,
-0.0103697786
],
[
2.470532582,
-0.2677956219,
0.8603439267
],
[
3.4019373456,
0.4105810114,
-0.0674036412
],
[
... | [
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_1806"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5903/MD_8945910648392678133705903.json | null | {"dipole-moment": 3.2924, "electronic-spatial-extent": 1040.5786, "enthalpy": -422.468582, "heat-capacity": 31.423, "homo-energy": -0.23137, "homo-lumo-gap": 0.31296999999999997, "internal-energy-298K": -422.469526, "lumo-energy": 0.0816, "polarizability": 75.64, "zpve": 0.155753, "hash": "8945910648392678133705903557289148503262760625922063790919419410086689052927205772481931313971914756820397840638110259255066773205039983182311476369716985", "id": "MD_8945910648392678133705903"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5825931331222940468326340 | 5825931331222940468326340616480526943062832320381511346097071736138361724438579785725617910696863722234799607854927565227904792696103194642215230349015397 | 2025-04-16T17:55:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.689687 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4023560083656750538199837 | 4023560083656750538199837020793559862392948652134374826567463401868741680436209938154803649125084420094408197721775673646453199884707307749408497049295421 | 12028858197260685541438996388123900397273688912373273480674531245951764556704029377453774438243734182510401005467162018725139174920496775681470652011411289 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3370353977,
2.4946747762,
-0.3483909493
],
[
-0.9921657196,
1.3188468058,
-0.0038132791
],
[
-1.789231348,
1.3738644492,
1.3376611497
],
[
-2.7301945143,
0.1372212581,
1.2597334315
],
[
-2.3351596382,
-0.5158951166,
-0.0887613228
],
... | [
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_2295"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0994/MD_7202023784653062558440994.json | null | {"dipole-moment": 2.7741, "electronic-spatial-extent": 974.4595, "enthalpy": -422.602513, "heat-capacity": 30.576, "homo-energy": -0.24741, "homo-lumo-gap": 0.22644, "internal-energy-298K": -422.603457, "lumo-energy": -0.02097, "polarizability": 73.76, "zpve": 0.15897, "hash": "7202023784653062558440994463632973131679909489054716598413513891263607349950128459730484346309153751307309790925763337607762153191954963757850297794368775", "id": "MD_7202023784653062558440994"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5825080116480305746958983 | 5825080116480305746958983852748408434176165050767135042159814208018645991152534664271249273661453292503231398611726144165452272224628657339230368813205371 | 2025-04-16T18:07:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.716853 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9571210690643957538095366 | 9571210690643957538095366815415364908419502257984361316461521795031156116509326116441802678347412262818442672552189908287439325969030843597402014894645473 | 1889242529928117101636628790303907567696926318180441364755883019239419064610647021846302139562114454363283135947269296828199966172495114165053629659110202 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.16704787,
2.1028759287,
-0.9521523408
],
[
-0.9372534473,
1.4476678442,
0.2094849402
],
[
-2.3290276193,
0.9208843091,
-0.2005547926
],
[
-2.0735189172,
-0.5226858716,
-0.6223106541
],
[
-3.0317320914,
-1.3484674651,
-1.355708444
],
... | [
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_3888"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0380/MD_1250855549059653633630380.json | null | {"dipole-moment": 3.0071, "electronic-spatial-extent": 1140.4428, "enthalpy": -422.563678, "heat-capacity": 32.386, "homo-energy": -0.23926, "homo-lumo-gap": 0.21823, "internal-energy-298K": -422.564622, "lumo-energy": -0.02103, "polarizability": 75.11, "zpve": 0.156057, "hash": "12508555490596536336303807756197869709691068813652666764762181117521115784615287478786044778302388227004908368923534075188931469140608083793018662321029107", "id": "MD_1250855549059653633630380"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5823743664970691629834762 | 5823743664970691629834762866951257509678737234435683960803838921758935081319985834825586040706304689477563174091548201604874171939526893530557121164667210 | 2025-04-16T20:48:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.82626 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9091203274748426435467483 | 9091203274748426435467483176410949875678536724294567453464140417935263031852438841917165363038372602269627925823618995001894098453836442341023380778159 | 6444175977765319505004354396183747922334482414237911310673949266457419160092830307382745298868474025869384915007133227223032042644962402059634936181650182 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4659900027,
1.3355957007,
4.7670150001
],
[
-3.0541819832,
2.022430084,
3.4516795162
],
[
-2.2338405019,
1.1703147601,
2.5970933961
],
[
-1.5735535924,
0.4461058738,
1.8953532488
],
[
-0.7226576634,
-0.4348505273,
1.0909212763
],
[... | [
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_4594"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9420/MD_4819716907232068478069420.json | null | {"dipole-moment": 3.6967, "electronic-spatial-extent": 1873.4907, "enthalpy": -422.488224, "heat-capacity": 35.986, "homo-energy": -0.25301, "homo-lumo-gap": 0.28218, "internal-energy-298K": -422.489169, "lumo-energy": 0.02917, "polarizability": 81.3, "zpve": 0.154155, "hash": "4819716907232068478069420647568655615447299329631908582275469505403686895016553132239463931353111893223920371621744228452132079926717955475817093812688469", "id": "MD_4819716907232068478069420"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5823322398410918893554316 | 5823322398410918893554316178287265270568414769570819730537987869469836486582761058141444293935069750766199065743769187792863444151576574896914691851694109 | 2025-04-16T16:01:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.224191 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4424111758031879876221829 | 4424111758031879876221829308504914982243114950330494015809319169151411032898386513687768349094472355857497469250480259195922968014296803964964261232316229 | 11985455711795235698759977553474178106476507550349367908610086427523353761910348284055325921355548034340765506015625893122007407163806617787500800435339970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6658873873,
0.7617748113,
-1.9806140654
],
[
1.9551374995,
0.382808264,
-1.3104150688
],
[
3.1798090637,
-0.2546101248,
-2.0238910198
],
[
3.6203950256,
-0.4842421977,
-0.5515810991
],
[
2.0977188463,
-0.7284843048,
-0.2332284587
],
... | [
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_1782"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6258/MD_4437038710131135344596258.json | null | {"dipole-moment": 1.8113, "electronic-spatial-extent": 1152.3307, "enthalpy": -422.546481, "heat-capacity": 31.871, "homo-energy": -0.24778, "homo-lumo-gap": 0.21748, "internal-energy-298K": -422.547425, "lumo-energy": -0.0303, "polarizability": 76.62, "zpve": 0.156242, "hash": "443703871013113534459625813828697594796334273378101607863037065899050878675188213606212443744141985747083063783931640306229828435547475017809836720303884", "id": "MD_4437038710131135344596258"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5823628639071812091028054 | 5823628639071812091028054890457348428575047494963680650625554865824232053152410733984347902746922993337900643239530337911289860188512699240814398652809985 | 2025-04-16T16:51:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.258432 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7981765612860971513187307 | 7981765612860971513187307725069994129096613058925581917771924606764585092016671055600309597462611853381084946422707227681400603781758120363000477859829193 | 7240065045455133655390771081921744370529643291417140953979639903019929606656823598969194025614155170511930104037730034307816564254656837413109833834088362 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0680726551,
2.7710230837,
4.5129520682
],
[
1.0472924367,
1.9031953535,
3.9293945509
],
[
2.0552319898,
1.6247072547,
4.8973451323
],
[
0.5532647253,
0.586712906,
3.3710224129
],
[
-0.7236680748,
0.329144174,
2.5060601534
],
[
... | [
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_1263"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3531/MD_1288562346568709168433531.json | null | {"dipole-moment": 2.1287, "electronic-spatial-extent": 1068.5666, "enthalpy": -422.511298, "heat-capacity": 32.538, "homo-energy": -0.23909, "homo-lumo-gap": 0.23787, "internal-energy-298K": -422.512243, "lumo-energy": -0.00122, "polarizability": 74.62, "zpve": 0.156311, "hash": "12885623465687091684335314711414529969420465615542939866194740000692955717960953765383533571732659608363596355819917394371595352577617512464964809411807886", "id": "MD_1288562346568709168433531"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5826648698910845266989920 | 5826648698910845266989920553173591487863799690457200907516120911019625085831538466609138868737388616604164112444159282093172191766831670158777441077788465 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.124288 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3962611840130904975394013 | 3962611840130904975394013928353405785355202090151462666886398112846246863464533931024678986717747775801100172966160992432101875392574639509734899614954943 | 2035423644076135518901959326435482384850006239203056284946808112597353399795569765380784981326380721587040440668499805344057369741457408679533937986451214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4311259832,
1.2319931031,
0.0612519958
],
[
1.1371323046,
-0.2740365009,
0.1127914483
],
[
1.488921813,
-0.9658543728,
-1.1647968632
],
[
2.8808898936,
-1.2099876555,
-1.457082129
],
[
1.9509894779,
-2.3110103911,
-1.5053701502
],
[... | [
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_5102"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2836/MD_7232125166523101935502836.json | null | {"dipole-moment": 1.4138, "electronic-spatial-extent": 1245.4488, "enthalpy": -422.468416, "heat-capacity": 33.573, "homo-energy": -0.2218, "homo-lumo-gap": 0.28276, "internal-energy-298K": -422.469361, "lumo-energy": 0.06096, "polarizability": 74.87, "zpve": 0.154785, "hash": "7232125166523101935502836410935462419021880527083828807398846076130101003835943669309796984433986698912726757991751350723085147408862938429959910747561454", "id": "MD_7232125166523101935502836"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5826981987251093063352874 | 5826981987251093063352874491466277542210852298969372379812674696934362471045283694708052408199221989428952155187001360489276766036707949814293905023337291 | 2025-04-16T20:21:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.025784 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4985041915281434202294649 | 4985041915281434202294649583641642831150706984643926466697894310317870573944745112300091528663835214957322449553821221675373451271448967743181663759309573 | 7181356339041454952762757848350369432170360442709291026202738302270246293474265521960541958900297090779836615643290478577947906259478113099594381807540688 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.792568813,
-0.5829402637,
-0.7103005319
],
[
1.0635621769,
0.242363834,
0.5594241538
],
[
1.7900334037,
1.52825936,
0.2846467516
],
[
3.100777251,
1.8084383897,
0.5525186476
],
[
4.204084812,
1.0369847664,
1.2031606483
],
[
3.84... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0033"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1420/MD_1205120108505117293381420.json | null | {"dipole-moment": 1.306, "electronic-spatial-extent": 1272.6329, "enthalpy": -422.572722, "heat-capacity": 33.513, "homo-energy": -0.21603, "homo-lumo-gap": 0.22809, "internal-energy-298K": -422.573667, "lumo-energy": 0.01206, "polarizability": 78.79, "zpve": 0.156849, "hash": "12051201085051172933814202780978358668273824196539745292721777595797559722372971664923316008412115621726076735320536240538668153285553490568963031364316279", "id": "MD_1205120108505117293381420"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5826241121913128386854309 | 58262411219131283868543095128360124888401841773087872768211128156720198043483808751066840071425553796954258120747222852968552299605662055607938583608954 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.012377 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4867906015463509909998457 | 4867906015463509909998457052328292055419873057109165785620352538020584896519987204367505919442883033592889157694996831926206491462508245131921439239785162 | 2142398577946426627608311826910951835905901001210589779464154279240035154208048595864874470335451238423448037741653932100349987226331544692663346246586639 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.3187381939,
-3.2364829542,
1.9496596244
],
[
-1.0321163729,
-3.2744113837,
1.0971063814
],
[
0.1449777212,
-3.8994414369,
1.871504551
],
[
-0.704017039,
-1.9360973591,
0.6122629222
],
[
-0.457191142,
-0.8198099134,
0.2174683875
],
... | [
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_4650"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1852/MD_9724534726517212744301852.json | null | {"dipole-moment": 3.8603, "electronic-spatial-extent": 1712.3071, "enthalpy": -422.529269, "heat-capacity": 37.591, "homo-energy": -0.2505, "homo-lumo-gap": 0.19416, "internal-energy-298K": -422.530213, "lumo-energy": -0.05634, "polarizability": 83.77, "zpve": 0.153149, "hash": "9724534726517212744301852281717657154179803552752489941017959658374369275049227287354144142933777785939405154207349605567756036128031191976379354740848320", "id": "MD_9724534726517212744301852"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5821008873397627916135295 | 582100887339762791613529515616325811978546220439636119333411775160791818790093212670324269651544255040450699898603313560243711773412434905210950269770860 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.53284 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5602686674777486734879524 | 5602686674777486734879524906350477527121213922845175443798094484155457689288449911964667421724284568324861257906338740662698210364659478009266586623788023 | 6153343960971618192970988512119956564252357624690413033297375744382788724481184703164853169211128012683294528742039394660557067895871289278357999719406944 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2166700923,
0.0591387871,
0.040758232
],
[
-0.8838483424,
0.9357256202,
0.0405807597
],
[
-1.0053992266,
2.0240188967,
1.146363165
],
[
-2.5291010415,
1.7161412457,
1.2565566208
],
[
-2.2722304177,
0.4268648419,
0.4695130739
],
[
... | [
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_4415"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5428/MD_3138379234859325063325428.json | null | {"dipole-moment": 0.7561, "electronic-spatial-extent": 1130.1032, "enthalpy": -422.484728, "heat-capacity": 31.246, "homo-energy": -0.23329, "homo-lumo-gap": 0.30158, "internal-energy-298K": -422.485672, "lumo-energy": 0.06829, "polarizability": 75.31, "zpve": 0.156952, "hash": "3138379234859325063325428823403141859480489856787209937108216665068048789346632272016014061811928036084381912583505738555377788568613699943877381078021642", "id": "MD_3138379234859325063325428"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5831355623640158080360726 | 5831355623640158080360726934701162544598082346772527004934310392366679663550968403142896029692486458115507975204221371302876289731867730245435117135795151 | 2025-04-16T16:08:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.008976 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3988320608965575556821281 | 3988320608965575556821281075078818191533802141911613625897096260037477649573158148434370867254704544292235722393629875807806683840025455521610089302326505 | 10612310867210693128738576137396668634213720449935901174632098805512938314134426504244112638934584210635067113176250379785062104779381475549790932020898252 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7660295092,
2.6798921473,
-1.2209717693
],
[
1.8352834371,
2.28576366,
-2.2480596645
],
[
2.4521785873,
3.5262498984,
-2.8964082625
],
[
1.238726611,
1.5560066901,
-3.3235031627
],
[
2.922696849,
1.411442214,
-1.5544709375
],
[
... | [
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_1216"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0770/MD_2818093052666011818320770.json | null | {"dipole-moment": 3.4484, "electronic-spatial-extent": 1295.2557, "enthalpy": -422.533412, "heat-capacity": 38.522, "homo-energy": -0.25898, "homo-lumo-gap": 0.19945999999999997, "internal-energy-298K": -422.534356, "lumo-energy": -0.05952, "polarizability": 78.7, "zpve": 0.152063, "hash": "2818093052666011818320770369849631381080696833409259053898411818658564119172576459538159432126574013725259925501422952772035936277727402425156292524701130", "id": "MD_2818093052666011818320770"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5834699978956398599584478 | 5834699978956398599584478078709547854486076667792121634256464012257339623497118855613472958318880559877648765450618742971298220611967386533129734696160444 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.631001 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3931578056309043050080225 | 3931578056309043050080225442615852090409242900665627512911164893793496629782894768185094248087849382740139249304258763330717323823567077427054311912473418 | 1252679504822708693959456568177239624086158979796690317063067553684370183479941353364163543672547769162787332074522970840177674449200183784178521351842518 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2504965732,
-1.8735547711,
-0.7633322927
],
[
-2.3721657083,
-1.0897688539,
0.2171270333
],
[
-0.8610923011,
-1.2417217017,
-0.1292420382
],
[
-0.0432523745,
0.0323681109,
0.0886107909
],
[
1.1445332954,
0.0484639552,
0.2984132306
],... | [
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_3548"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7079/MD_2938781760822824078917079.json | null | {"dipole-moment": 2.9527, "electronic-spatial-extent": 1065.5256, "enthalpy": -422.562338, "heat-capacity": 30.63, "homo-energy": -0.22861, "homo-lumo-gap": 0.20980000000000001, "internal-energy-298K": -422.563283, "lumo-energy": -0.01881, "polarizability": 74.33, "zpve": 0.15795, "hash": "2938781760822824078917079039433940208027162430829413149230901757298590719211762545327020385042923434958107765301920359393883337229458377981948626930753518", "id": "MD_2938781760822824078917079"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5833693917638710167631273 | 5833693917638710167631273361665809363819355760172421041538783863450379712600306627980972166176754009410535310641942140316533429525756430367111904336181122 | 2025-04-16T21:44:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.721052 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7047527154345612877868306 | 7047527154345612877868306604105204933956468128866900395635245944068432615618005089947043508443987577646229077176959319801172492281411286762515671815036264 | 10653925669099775174070225417679599972872949084824172912615413549615718568692127472662452641370308201929461572259431864976189855760231707365887592471856829 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4213225286,
4.4566896933,
1.8000095196
],
[
-0.799250202,
3.0218555332,
1.9503560568
],
[
-0.0014857702,
2.2115549004,
2.8385496758
],
[
-1.1668328631,
1.3280255094,
3.0488745885
],
[
-0.981886156,
0.101218061,
2.1695679025
],
[
... | [
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_4216"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8991/MD_1053623861011717215088991.json | null | {"dipole-moment": 2.4983, "electronic-spatial-extent": 979.9171, "enthalpy": -422.530031, "heat-capacity": 30.74, "homo-energy": -0.23188, "homo-lumo-gap": 0.31083, "internal-energy-298K": -422.530975, "lumo-energy": 0.07895, "polarizability": 73.69, "zpve": 0.157997, "hash": "10536238610117172150889913587364786641534408826128564469810632223207928232075534635055811237763229883013149392168097100033271142966154778755839310344198875", "id": "MD_1053623861011717215088991"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5833894255715060427129300 | 5833894255715060427129300298704405592758758295908973775134670809372492016832072485228431242560678343825284055179412771948589512040487635254782728668766658 | 2025-04-16T21:51:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.853789 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4290774638118963827519958 | 4290774638118963827519958141095713214015497578764974892700725572339105013940990594178863279612067150308157678830836845786893283545024352155617441575801372 | 8515089553367149384721455690069040856053820344464321736405507516094841707425127558734705277612486843562709711723094810981102897663345753774088494923832910 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5076464473,
0.3194260986,
0.2737139065
],
[
-1.8772209172,
0.194534982,
0.5094414932
],
[
-2.782739498,
0.7358460768,
-0.5477281637
],
[
-2.7039860419,
-0.7680823146,
-0.3313536962
],
[
-3.8926052024,
-1.4685795565,
0.2971039251
],
... | [
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_3757"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2276/MD_5863479833905348499752276.json | null | {"dipole-moment": 0.8339, "electronic-spatial-extent": 1157.0, "enthalpy": -422.533195, "heat-capacity": 31.947, "homo-energy": -0.22723, "homo-lumo-gap": 0.24375999999999998, "internal-energy-298K": -422.53414, "lumo-energy": 0.01653, "polarizability": 78.76, "zpve": 0.157543, "hash": "5863479833905348499752276334330288822036146356651946257340511100498564090216140688700226884417052886200520246708328303310085095768724818905419804692412930", "id": "MD_5863479833905348499752276"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5842931195749944406158520 | 5842931195749944406158520452413079365789736255943312679887524654606326318534278306779111751831766360783337041274632168812523518209764791482792397516767754 | 2025-04-16T17:07:04 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.457292 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1137885277052509164761457 | 11378852770525091647614577463787015834671731814478513367684694684733879681814067890044318112547252699833612281998098840063904357913448304417975723860771322 | 2906320418375972619929651680238598435463529957437161170379380871542059053408620686818317621811282923476247637054532250395122127303311680376793123884555458 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.47077554,
0.2179737409,
0.6163541057
],
[
-0.9254413376,
0.283447589,
0.6922534085
],
[
-1.5666643821,
0.1444958224,
2.0516781024
],
[
-3.0055064403,
0.6232533763,
2.2734098561
],
[
-3.9123424746,
-0.272330654,
1.4188074014
],
[
... | [
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_3225"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5844/MD_1332472833570898293045844.json | null | {"dipole-moment": 1.9957, "electronic-spatial-extent": 1218.0625, "enthalpy": -422.518483, "heat-capacity": 32.675, "homo-energy": -0.23236, "homo-lumo-gap": 0.30328, "internal-energy-298K": -422.519427, "lumo-energy": 0.07092, "polarizability": 74.24, "zpve": 0.157031, "hash": "13324728335708982930458445092782465356678307182526218743412015398508083841466550579141391756125498395681680168262836941614692036642597988195865421162094056", "id": "MD_1332472833570898293045844"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5842647313965825356636118 | 584264731396582535663611852046896826727323867801204527001482178553585671201287094454216937646150332295147657945068743088063266747195550793463269401816282 | 2025-04-16T20:10:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.843358 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8512961033296809772318111 | 8512961033296809772318111799330731627393104176842884543488916253474249805230923545423753065501229588687701270286824565593120545151828977416249019149962387 | 11132177615037221803173261704150765832859283928938204504705897035509851309280071448176734902069081094740939756462271539368927110870194677909935612490875930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9909971538,
-0.5127375673,
1.4364829109
],
[
1.3048529294,
0.0694420104,
0.0513411423
],
[
2.2817555176,
-0.7884549644,
-0.7345645691
],
[
1.713558367,
-2.0342161271,
-1.0975082936
],
[
3.785318383,
-0.9534456926,
-0.5354110506
],
[... | [
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_4834"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9782/MD_1318909229671702605479782.json | null | {"dipole-moment": 1.3673, "electronic-spatial-extent": 1097.9291, "enthalpy": -422.458513, "heat-capacity": 33.485, "homo-energy": -0.22816, "homo-lumo-gap": 0.27933, "internal-energy-298K": -422.459457, "lumo-energy": 0.05117, "polarizability": 74.37, "zpve": 0.154704, "hash": "13189092296717026054797825466546182304710060566685167223144999379988316157118021323570841545388746996316786122302686893146977167461169963359566079441672017", "id": "MD_1318909229671702605479782"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5838907221302650097444857 | 5838907221302650097444857525048586332197280321052353972461223381032076176808458989103793042748498001872121299222148454043911823737720232921937841516245855 | 2025-04-16T18:44:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.328446 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064139655570931323545200 | 10641396555709313235452009790796044136985415612424382578081563050622154378467814803813622740141187457800107875405390897500047573321650048971728138097721617 | 9621268840825924657319810489839438323981804588723008988188504691601713445010790645750246104373274402766210601851817156717350734240403541552767713250454181 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3544777277,
-0.117018954,
-0.3846354033
],
[
-0.0374030245,
0.1199615243,
-0.2450057375
],
[
-0.4008746978,
0.7453173453,
0.9767840843
],
[
-0.0859849054,
2.2347552752,
0.8278905829
],
[
0.8595197064,
2.7803335011,
1.3333863115
],
[... | [
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_4786"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3829/MD_3158898250024420005533829.json | null | {"dipole-moment": 1.8544, "electronic-spatial-extent": 1356.7842, "enthalpy": -422.506935, "heat-capacity": 37.558, "homo-energy": -0.2427, "homo-lumo-gap": 0.21072, "internal-energy-298K": -422.507879, "lumo-energy": -0.03198, "polarizability": 78.77, "zpve": 0.151985, "hash": "3158898250024420005533829151974566316300029182920806386496699482791272919641532578125995307285002584636828161298932268534249872901306032273946481836804299", "id": "MD_3158898250024420005533829"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5845842228372723172108814 | 5845842228372723172108814953600824040778422645246358328084217120867991612233634322618774735321126791026479428656167047832983698005883019479284561909182943 | 2025-04-16T17:06:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.296728 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7236736762016609921507413 | 7236736762016609921507413896904385852215948302738234989854664327551636747938948412495170828130343650672537376154326971447308015650581000045136617654813059 | 13060650205987013932659156214163833157432085847120259399454963957805471446324636661801853081113707857912418709824458592155312446078207995370549178784072635 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0605373016,
3.6283625741,
-0.7194647971
],
[
-1.4303710978,
2.5211655061,
0.1128151806
],
[
-1.5649180209,
2.9395832008,
1.472148704
],
[
-2.1063048767,
1.1259905472,
-0.0683569418
],
[
-0.9740940432,
0.160135949,
0.1424755549
],
[... | [
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_1565"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0030/MD_7916536681854292816540030.json | null | {"dipole-moment": 3.0725, "electronic-spatial-extent": 1298.3688, "enthalpy": -422.584418, "heat-capacity": 34.131, "homo-energy": -0.25289, "homo-lumo-gap": 0.19279000000000002, "internal-energy-298K": -422.585363, "lumo-energy": -0.0601, "polarizability": 80.23, "zpve": 0.155308, "hash": "7916536681854292816540030338816719312304676941316897930738076966123948010627973161551116344721986443692038328321372634161349771979100638341410914314333101", "id": "MD_7916536681854292816540030"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130273757769217950635088 | 11302737577692179506350883463741778612111295938255267185872885441839165721420170802829136869351291651573790145050000689341638583707358974127662384313854709 | 2025-04-16T15:40:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.567136 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7133970282352565835797719 | 71339702823525658357977198676132316304178493154717616333217247498748479604390974942987167000848666325222937759544103839015002551275791405570412384021192 | 525649008605631386748939627506868662333305293689156462572957257047339678627654726420413373141909192925340506247205182152516764612261174662599746150404709 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3089284278,
-0.9297751487,
-0.4206431256
],
[
0.4492047927,
0.2376418253,
-0.1595095125
],
[
-0.1491318257,
0.9199157024,
1.053598524
],
[
-1.1357226427,
2.0153123987,
0.6478663416
],
[
-1.9598625001,
2.7395658756,
1.7482365163
],
[... | [
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_0943"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7234/MD_3680838422802898541437234.json | null | {"dipole-moment": 3.9375, "electronic-spatial-extent": 1289.2392, "enthalpy": -422.55457, "heat-capacity": 32.876, "homo-energy": -0.24656, "homo-lumo-gap": 0.21864, "internal-energy-298K": -422.555515, "lumo-energy": -0.02792, "polarizability": 76.83, "zpve": 0.154685, "hash": "3680838422802898541437234302812612462042615239827332992703831347586647662846963648250679082427377549039465679887323783930216260884260584164722763448880762", "id": "MD_3680838422802898541437234"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1130931371743370605257564 | 11309313717433706052575646255383987327768692885923033698591032931720352606339168677669026411922767797909397878911039783562832828644761117283984201914989483 | 2025-04-16T17:42:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.050518 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2321486345058038095104657 | 2321486345058038095104657294772424214100320893150315183461529695595590536322454374242006540038393106816003650595394389190956614390678619045769891645812271 | 5650975432494001982523652420670157522115520095499369526677172810619722146496964036415578338015452468554116957027437201466487481667151813633213026553339745 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6541465441,
-5.4983380414,
-1.3814818452
],
[
-1.679145067,
-4.4293503467,
-2.4801794899
],
[
-0.3091294994,
-3.9529170078,
-2.8494743507
],
[
0.6680544143,
-4.9263554675,
-3.3572061978
],
[
1.3791590786,
-3.6576734591,
-3.3592201175
... | [
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_5201"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3219/MD_9683200967194015024383219.json | null | {"dipole-moment": 2.2876, "electronic-spatial-extent": 1096.2733, "enthalpy": -422.46643, "heat-capacity": 32.35, "homo-energy": -0.22691, "homo-lumo-gap": 0.29801, "internal-energy-298K": -422.467375, "lumo-energy": 0.0711, "polarizability": 74.93, "zpve": 0.155526, "hash": "9683200967194015024383219746750324361730312613326379248869022755717387621494984377633046046776218923847432517832708408374353781606887035434519938874859014", "id": "MD_9683200967194015024383219"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1131147611266565503022033 | 11311476112665655030220336695262535194555826190626307777419756285353047285603359494713676606175412385107609528473839083432815097222082993953106927272224541 | 2025-04-16T18:44:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.32265 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4013801347572913681446033 | 4013801347572913681446033545027975759910882014142219003847383747691577113177108068576236968944096962749241280021126476288352188094899133864720992241205531 | 595880390002262343998341470793218496069662819246863769537096050445529441355155009803786270385644662852979193473732029556057762226339185669948168422712885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.601268178,
0.1894833294,
0.5407839038
],
[
-0.7372141071,
0.5686861745,
0.7644069795
],
[
-1.3212573906,
0.4316442789,
2.2029020359
],
[
-1.7231773305,
1.9193280713,
2.2049643396
],
[
-3.0539278211,
2.1190526364,
2.5721337278
],
[
... | [
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_3822"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5114/MD_9782593069298311548355114.json | null | {"dipole-moment": 2.3389, "electronic-spatial-extent": 1045.19, "enthalpy": -422.514314, "heat-capacity": 32.235, "homo-energy": -0.24489, "homo-lumo-gap": 0.31677, "internal-energy-298K": -422.515259, "lumo-energy": 0.07188, "polarizability": 74.17, "zpve": 0.157186, "hash": "9782593069298311548355114416107093650836966420333229231340866536324498835442547455581468543527425950504890478645884838704177821805817801453628979960193426", "id": "MD_9782593069298311548355114"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5851225373788255666618055 | 5851225373788255666618055109739920000232881201294376128736483957926287301356034797944578889902544644204969626472783047653550344497143130045782520023343597 | 2025-04-16T17:26:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.429129 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1291313948820389190770714 | 12913139488203891907707144673532915673996338102221798499827390917778615832867651601180830364829079615243959007576131183060695925753374758401393553761427063 | 8942127927413257176238379086868739620408878749912090756812393287220572089195481929578556138539148349785482893950048890186972617542537748543492076258859282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2312969601,
-0.3623602886,
1.1519937535
],
[
0.72829457,
0.0022737988,
-0.250154965
],
[
1.4439884151,
-0.7431135117,
-1.3427199672
],
[
2.9237845367,
-0.6143922571,
-1.3331185844
],
[
2.8144109634,
-1.1318197676,
-2.7032772176
],
[... | [
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_5031"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4996/MD_1255261492345706434474996.json | null | {"dipole-moment": 1.2343, "electronic-spatial-extent": 1074.0313, "enthalpy": -422.517646, "heat-capacity": 32.364, "homo-energy": -0.24539, "homo-lumo-gap": 0.24401, "internal-energy-298K": -422.51859, "lumo-energy": -0.00138, "polarizability": 75.47, "zpve": 0.156516, "hash": "12552614923457064344749969147295800519622333738392663889993261623885044051719734755180050196157940273059878174048617531184475363706531027600395409423044619", "id": "MD_1255261492345706434474996"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5851859874381367001877649 | 5851859874381367001877649245685811072486964035602395196865193451923611331948004157645958452107763975876264830926280737992438766882647645131167835209018469 | 2025-04-16T18:36:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.734522 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1016664290904973369267127 | 10166642909049733692671276356569095999131251372925822814444529386859932398046350836378251733275098155815856523911224729277335683282097839689297069625931936 | 1823950727820497356990833353660140723524264150340521814503569290343717515050697286994085298677370783306410063124050320708236756730093992366422074695761863 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5619120445,
-0.1810762797,
1.084804872
],
[
-0.6937154032,
0.4666919875,
0.9190214524
],
[
-1.4391955613,
0.7256546713,
2.2522099636
],
[
-2.2931989633,
-0.5272313083,
2.4763692802
],
[
-2.0135565587,
-1.5101544575,
3.5936646893
],
... | [
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_3884"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2050/MD_2431630228731712758302050.json | null | {"dipole-moment": 2.0308, "electronic-spatial-extent": 1064.1912, "enthalpy": -422.529495, "heat-capacity": 31.465, "homo-energy": -0.25256, "homo-lumo-gap": 0.32235, "internal-energy-298K": -422.530439, "lumo-energy": 0.06979, "polarizability": 74.3, "zpve": 0.157529, "hash": "2431630228731712758302050991379681790789742701690801258423476922943140880341725326453857739229051003520507181280127542511086612677789147136893723988255553", "id": "MD_2431630228731712758302050"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5854841672511278184691631 | 5854841672511278184691631229115553952237913002783785747155156633909909467366330707592398253144742274605170081890393509651464777455842306400621252422129377 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.467061 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1014420976853345438282578 | 10144209768533454382825781371652115835329039303144157812787839138362405820988790442267284949114652766134091067773719048368446132874268137545051597296741065 | 10793086497453783168574852110841584487655141822583900007425534747806454683705997894839984100030273568655333246270390609813887786936580341825790532247282759 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0298895935,
-0.0551417631,
-2.2305225629
],
[
-2.1358669722,
-0.0461613624,
-0.7149931991
],
[
-1.27842428,
0.9584537291,
0.1416027465
],
[
-1.5438617365,
-0.0105821766,
1.3486289765
],
[
-0.644281839,
0.024206263,
2.5734130128
],
... | [
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_5434"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0589/MD_8976199761451889521230589.json | null | {"dipole-moment": 2.4805, "electronic-spatial-extent": 1256.4202, "enthalpy": -422.517353, "heat-capacity": 33.216, "homo-energy": -0.24577, "homo-lumo-gap": 0.25434999999999997, "internal-energy-298K": -422.518297, "lumo-energy": 0.00858, "polarizability": 76.22, "zpve": 0.156043, "hash": "8976199761451889521230589187448702146625113156461678417851057960622224283543767218936742932404929236826549733950590856757750177115779567732632886114102306", "id": "MD_8976199761451889521230589"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5852620595792221726141927 | 5852620595792221726141927652671005975211631971031070822653926348340355304599015101151434723233677017910366407981770586772353360953535684382428161480849584 | 2025-04-16T20:19:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.444349 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7967312178709431560333226 | 7967312178709431560333226279245771627137049277461373533334524214267214023274743817291161524780198149489186229561159602103596639643256845541365565340681200 | 5610197304335601184000878525483616142710556658019964030568285714094405283167284316965395032552180550861071985541124492588839970719769149525227928173199082 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2148387886,
0.0446007781,
-0.5552352122
],
[
0.0914035786,
0.0747088349,
-0.12733189
],
[
-0.8168002946,
-1.1432679996,
0.0900127275
],
[
-2.0304192295,
-0.6432083551,
0.8959258126
],
[
-3.4056918017,
-1.1487336646,
0.4126757792
],
... | [
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_0675"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9338/MD_3692167880999650252559338.json | null | {"dipole-moment": 3.4946, "electronic-spatial-extent": 1118.4541, "enthalpy": -422.591178, "heat-capacity": 29.436, "homo-energy": -0.23773, "homo-lumo-gap": 0.22332, "internal-energy-298K": -422.592122, "lumo-energy": -0.01441, "polarizability": 74.42, "zpve": 0.158802, "hash": "3692167880999650252559338516317254509485183063255250061549992094967011125196006058787238234819904176385022031194892791883852042597949247633533991654157375", "id": "MD_3692167880999650252559338"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1132144483454196144436750 | 11321444834541961444367504072657608873539539837429639157083441274551011576627907192729817725287626168413661479852331904088207366420920414914998176209912051 | 2025-04-16T21:37:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.346969 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4076763850556398886151074 | 4076763850556398886151074621777255702404534322902808262749199334060628272269058116455326689700767593827709481083502894396543962269527163138187482626613875 | 6712612896839191423440313515092876355072751728574310752455662020184053053136038909598540222760843249182340836014005679473110418724027884857085623151862252 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5948569083,
0.3014057627,
0.6919136618
],
[
-0.8004363338,
0.5098186675,
0.8811160289
],
[
-1.2072840709,
0.6263819722,
2.3725773876
],
[
-2.2319417562,
1.7743486182,
2.4373101395
],
[
-3.5391452782,
1.3128192026,
2.0817684308
],
[
... | [
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_4287"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5393/MD_7929242319055756395545393.json | null | {"dipole-moment": 0.4654, "electronic-spatial-extent": 998.0307, "enthalpy": -422.553334, "heat-capacity": 29.143, "homo-energy": -0.24075, "homo-lumo-gap": 0.31484999999999996, "internal-energy-298K": -422.554279, "lumo-energy": 0.0741, "polarizability": 73.14, "zpve": 0.159618, "hash": "7929242319055756395545393016381649445988908563254087792845466776737630880531165759880448098431923432727825996547090978479848551645327260720293686049072310", "id": "MD_7929242319055756395545393"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1132681870406930449146552 | 11326818704069304491465526007780998503269393743006706011614949689286812985345714626329167647843369121613992210954062595402484375709909974939632775226184545 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.897464 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7232051287080961698049575 | 7232051287080961698049575552820006058264412538834698843576971744582361654743286231636886024551547964878586937791166410926260509085622310436274007490878584 | 1183110521375516910275408498431851512828992916717201396813656162178098891889128140463066629014058911510046556201525034253040407550381047785688463133932441 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0661107985,
0.0735619063,
-0.0527724754
],
[
-0.600189338,
0.875698732,
0.9194806318
],
[
-1.1114962157,
0.081942725,
2.1550716623
],
[
-2.6086493245,
-0.1118520946,
1.8782827749
],
[
-3.3939297208,
-0.4934039002,
2.9751171397
],
[
... | [
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_3846"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0203/MD_9299581508644623562680203.json | null | {"dipole-moment": 1.6495, "electronic-spatial-extent": 984.2701, "enthalpy": -422.536318, "heat-capacity": 31.612, "homo-energy": -0.24344, "homo-lumo-gap": 0.31245999999999996, "internal-energy-298K": -422.537262, "lumo-energy": 0.06902, "polarizability": 73.73, "zpve": 0.1579, "hash": "9299581508644623562680203044875056720753612218927950457003402933853308594011514227267395422828603722277674835609165118958561501443447312409751890489048667", "id": "MD_9299581508644623562680203"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1132932509382170476488349 | 11329325093821704764883499909796562712049067585254193992006109875720317149997230378401833746830075023385630468050669773021242162686316428345356469294730989 | 2025-04-16T21:38:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.647835 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5458033945462026252460989 | 5458033945462026252460989993189786143782559526276338723913804696694301522158200827874618297421489857941985500335400503275171801064230950984933778114627275 | 217873515035258981901510778686781980153001116512668940435201404178058211135701684344599308419328822705937981541579624010313014487168305297816891630339335 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2941983274,
0.114534912,
-0.4091349363
],
[
1.0566772036,
-0.239809157,
0.8504556188
],
[
2.4948342592,
-0.3574981162,
0.6337197697
],
[
2.7740837185,
0.7121234837,
1.5407082366
],
[
3.9816655707,
0.7476011637,
2.4172528545
],
[
... | [
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_3876"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9346/MD_4926387136776172213679346.json | null | {"dipole-moment": 1.5118, "electronic-spatial-extent": 1097.5851, "enthalpy": -422.48778, "heat-capacity": 32.845, "homo-energy": -0.23178, "homo-lumo-gap": 0.30934, "internal-energy-298K": -422.488724, "lumo-energy": 0.07756, "polarizability": 75.91, "zpve": 0.154878, "hash": "4926387136776172213679346000095285731220538939182845154777252264721210097173669500510073307194725753703128389171651620828225996151315598756947440336248134", "id": "MD_4926387136776172213679346"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1131669137461784336451996 | 11316691374617843364519968851739621978829876008627391182514270738785306705674736276121419046260947355671199306451723963765641884858072792523117249631210024 | 2025-04-16T17:44:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.950027 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6569248149909204565205083 | 6569248149909204565205083874054056328360824869903053259829035784280127050853093349824976181931497863891956324518762436812342757764082075266327763438300380 | 13118608020924483098019363694798739735977709235182597686736662401116712115812024270028994046155363954596224535706498660932650890795355431613377450903198408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6928038855,
0.0776675766,
-0.9246802392
],
[
0.3250913558,
-0.2046077314,
0.1815012836
],
[
-0.4820691802,
0.5283128173,
0.9652335446
],
[
-0.9511960849,
1.7530414833,
0.4129325326
],
[
-1.9379138389,
2.4670321429,
1.2833074338
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0915"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0824/MD_7622319728277306826680824.json | null | {"dipole-moment": 2.1509, "electronic-spatial-extent": 1313.2353, "enthalpy": -422.572221, "heat-capacity": 30.379, "homo-energy": -0.26549, "homo-lumo-gap": 0.27519, "internal-energy-298K": -422.573165, "lumo-energy": 0.0097, "polarizability": 76.22, "zpve": 0.158234, "hash": "7622319728277306826680824274446182472225550234738175550243446953505287345230839150903756769813479470532314056506165504999332627575759640093858884750014041", "id": "MD_7622319728277306826680824"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1132081545164730876448073 | 11320815451647308764480736946683744213577011652324514743511698180620313322932229335226948610882852673766176174422516711706398335248912439719006871209150924 | 2025-04-16T18:27:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.06611 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9499200500255038683362213 | 9499200500255038683362213940572745553308251707734015092439397615021218857419563806297576035944290664500736332959261132523671729452709476712922271540378874 | 288536619943096590569999161784140907558265719271287548617635805567620159535151090233245992678699888149031501049381323765809982982291266527851323265177201 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.020107066,
-0.2445067742,
0.4543356125
],
[
1.3684238279,
0.1293205972,
-0.0281944999
],
[
2.2028820764,
0.8933433342,
1.060752114
],
[
3.0173749903,
-0.3019888867,
1.3489950547
],
[
2.5987593596,
-0.8097553091,
0.0943104808
],
[
... | [
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_2317"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5233/MD_1185335605900297838345233.json | null | {"dipole-moment": 1.2675, "electronic-spatial-extent": 908.9191, "enthalpy": -422.470355, "heat-capacity": 29.812, "homo-energy": -0.24632, "homo-lumo-gap": 0.30851, "internal-energy-298K": -422.471299, "lumo-energy": 0.06219, "polarizability": 73.97, "zpve": 0.158057, "hash": "11853356059002978383452338434262827863869478587170832857819246469531205319079510081925639420118842685866043451920526189432510246543534743157821836139197073", "id": "MD_1185335605900297838345233"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1132556377909284128250579 | 11325563779092841282505790523822138306811325707301697994185770057424970456688667860493522721640514761767255008829065352981414167734489065982283365499498685 | 2025-04-16T18:15:45 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.919486 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3872968256212077216356770 | 3872968256212077216356770577078875173928006451895571932462851916479198003387865396509882688439564400741464938654965491305569119000198040742658059372832737 | 3094729480048155052820212164098083210418149893702548037581492867332023081099334745617268439375373564608092838047900211150191678704246137515095820120447328 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5340111223,
1.543321098,
-0.1531217537
],
[
1.2478735554,
0.0379126852,
-0.156430433
],
[
2.0122011175,
-0.6778180956,
-1.2529069812
],
[
1.6609043151,
-0.2197948813,
-2.5800741447
],
[
1.3113947311,
-1.5428441258,
-3.0154245033
],
... | [
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_5834"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7974/MD_9666315784042440831757974.json | null | {"dipole-moment": 2.1912, "electronic-spatial-extent": 1290.7011, "enthalpy": -422.494624, "heat-capacity": 36.108, "homo-energy": -0.25103, "homo-lumo-gap": 0.27319, "internal-energy-298K": -422.495568, "lumo-energy": 0.02216, "polarizability": 78.28, "zpve": 0.153808, "hash": "9666315784042440831757974494212717828262051772806384939634920270235905870010527867087590485006980400416825692049881655119141729019058063363968593541644391", "id": "MD_9666315784042440831757974"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1131995779578534864067050 | 11319957795785348640670505971670086738573389331622948397911983429210439818251671386744644460015365689329182408577896430646378480019655053380558303026853876 | 2025-04-16T15:14:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.604651 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5601929264580431926898315 | 5601929264580431926898315980307429555837873665854713112225666356125394702011497977588842691330699559464784449378514293247141345425383734999400520034906866 | 5405737722143623213181000071502677917127064060006014031276158026520937325704201714894589896295774933589333381218946435283325582481379281911199034384361419 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6501946638,
0.2494860617,
0.8894283003
],
[
-0.7355265278,
0.3434943177,
0.7494895495
],
[
-1.6012824081,
0.5282312795,
2.0215087559
],
[
-3.0074704438,
0.656572364,
1.3371386281
],
[
-2.9502104346,
-0.4894316084,
0.2269678267
],
[
... | [
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_3333"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4768/MD_2073324452942245233524768.json | null | {"dipole-moment": 2.4072, "electronic-spatial-extent": 930.1551, "enthalpy": -422.490777, "heat-capacity": 28.895, "homo-energy": -0.24042, "homo-lumo-gap": 0.29975, "internal-energy-298K": -422.491721, "lumo-energy": 0.05933, "polarizability": 74.06, "zpve": 0.159726, "hash": "2073324452942245233524768569483502852679264590165803558240262357658721833742687259682351817293223258787300850648719555656673626333026376051018125674720167", "id": "MD_2073324452942245233524768"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1131952841111114316725816 | 11319528411111143167258168871598853727637022999928035848594906921963862370557071619518800299758602205933384170934954408344179495490530739821999244690193543 | 2025-04-16T21:17:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.442535 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3730074138289752836839171 | 373007413828975283683917100979945924422905853441423450763978923662873813086064348411253213738074593052610173615000426975127751940333732513793215047412164 | 2913377547745267551670898784053582400961320181470962333957386072778260611181080688194631155060617382601977683829546295996338928356542116404460479124121240 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1091130647,
1.4223439943,
0.2132499588
],
[
-0.0634195293,
-0.0524032795,
-0.0170031811
],
[
-1.0356385053,
-0.8917248549,
-0.3654139236
],
[
-2.5211451696,
-0.9492025841,
-0.2515334628
],
[
-2.6052145453,
-2.1533665532,
0.7301099566
... | [
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_2519"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3669/MD_9412698837114351563053669.json | null | {"dipole-moment": 3.3303, "electronic-spatial-extent": 1108.1974, "enthalpy": -422.554594, "heat-capacity": 30.398, "homo-energy": -0.24216, "homo-lumo-gap": 0.24877999999999997, "internal-energy-298K": -422.555538, "lumo-energy": 0.00662, "polarizability": 78.48, "zpve": 0.158091, "hash": "9412698837114351563053669458425283391979665884377683414468112010625135802777599907734200521285510467429062434388109779554017999938609798676796683846178128", "id": "MD_9412698837114351563053669"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1133232843318020156673664 | 11332328433180201566736641364790220004386258668132226815625581108079377844427924971439720526867220362469689344945298157456825536432852693180345327555120073 | 2025-04-16T15:41:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.856157 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8363927387788307526644293 | 8363927387788307526644293495051176056369125703573346205581906782096588670723805993023325798266770098682698542777807816572694861732345435838532673205074150 | 2706587728394811923472639455980706099657932757469409203758839846206932695310910123530806801577190381511877500040962903834977210167008426495995067875604797 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0373614017,
0.4501475458,
0.1575682476
],
[
1.4287451649,
-0.1000233228,
0.0441084122
],
[
2.3872276239,
0.6768399495,
-0.6831077761
],
[
2.0842573292,
-0.6445448542,
-1.1580524285
],
[
3.0190045891,
-1.759396815,
-0.638795516
],
[
... | [
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_1996"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9513/MD_1748708731673018225919513.json | null | {"dipole-moment": 2.7766, "electronic-spatial-extent": 936.0914, "enthalpy": -422.536082, "heat-capacity": 29.192, "homo-energy": -0.23847, "homo-lumo-gap": 0.32458, "internal-energy-298K": -422.537026, "lumo-energy": 0.08611, "polarizability": 73.27, "zpve": 0.158732, "hash": "1748708731673018225919513692213366279516476385962566664627949320144325964393041210687299510289877623557278466700778259538571670177137557606414390056824211", "id": "MD_1748708731673018225919513"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1133378122146933594472803 | 11333781221469335944728037175565521139813228475194192850973913275423130466353177485535809090363876816464244048686292198938374488497890556307529186069513669 | 2025-04-16T16:29:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.672009 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8397216105446942323939318 | 8397216105446942323939318247220050166721792801595697606800846895247673834659764804623042831715097274932535635238432309120909628968368352955950881165763983 | 6516412234069887301541162942447681169710381930816546985983770721222701577282507984519357440474162240896862251148220757723785830782793120936855725182411166 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1217133129,
-0.9564523114,
0.6618097864
],
[
0.1647897042,
-0.0659140287,
-0.0959803542
],
[
0.4181240304,
1.3748649464,
0.3201655668
],
[
-0.845022464,
2.1730254748,
0.0713897371
],
[
-0.9914769578,
2.9877058995,
-0.9749526866
],
... | [
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_0909"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4935/MD_3278626250185862107284935.json | null | {"dipole-moment": 2.006, "electronic-spatial-extent": 1362.7911, "enthalpy": -422.560792, "heat-capacity": 31.644, "homo-energy": -0.23917, "homo-lumo-gap": 0.2061, "internal-energy-298K": -422.561736, "lumo-energy": -0.03307, "polarizability": 79.54, "zpve": 0.156817, "hash": "3278626250185862107284935278978476734291849949808809504853276778711492390553046826355152137870378351084177173205097396890497715150929975403774369327531767", "id": "MD_3278626250185862107284935"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1133429219868517719301419 | 11334292198685177193014190379458905685185264338355727814461271478656655061761093064376481912526959313264454364530014003764816069302652857450695086928532318 | 2025-04-16T20:04:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.456049 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1037791664046585556270845 | 10377916640465855562708455997975395057573862932403013536023468458966757092510579781876391891201607850192792141368204572220265261685831634131968801108775126 | 2846257335804976271536447579411875047569449203522537540183807921452344597601842393275631839907368820121515076393572950849035264985133550676461609784311423 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4027565803,
0.1989279822,
4.1905974876
],
[
0.9731723959,
1.5588841797,
4.2576523925
],
[
0.4159819695,
0.7206466685,
3.2361095758
],
[
0.7742422341,
1.0688757618,
1.8207586446
],
[
-0.0198878354,
2.2166758399,
1.1081448732
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0463"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3173/MD_1302563943517945264243173.json | null | {"dipole-moment": 1.9724, "electronic-spatial-extent": 1223.9799, "enthalpy": -422.481655, "heat-capacity": 29.562, "homo-energy": -0.24413, "homo-lumo-gap": 0.30795, "internal-energy-298K": -422.482599, "lumo-energy": 0.06382, "polarizability": 75.11, "zpve": 0.157631, "hash": "13025639435179452642431731706416453107176361852911698140632669408620718309883014619225444092430029234444557591662654162623519925555081069240984812621060793", "id": "MD_1302563943517945264243173"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1133499570338283850765407 | 11334995703382838507654078516551894935576913806760174055033177111821241415877218120488378282657856123886584643905878098127595357029730727310234218904106261 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.692326 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3821130454612507341707307 | 3821130454612507341707307864454313544851843329032650204607326635609998585870188283130540338155849314216038491548412521095720010075520996855116847858393050 | 4617102238223402619616426482373436415573255853833386034197348589305263804334996959852395932340447965794791474941969648489499411659254380019554559344842150 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2631026108,
0.2088000309,
-0.439225252
],
[
1.0384583538,
-0.424872499,
0.6993412816
],
[
2.4636391584,
-0.488738401,
0.405009509
],
[
2.4516250247,
-1.9267722054,
0.377711821
],
[
0.9566538878,
-1.9590044131,
0.829930679
],
[
1... | [
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_4011"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9945/MD_1765712604586354723759945.json | null | {"dipole-moment": 3.1089, "electronic-spatial-extent": 1204.3498, "enthalpy": -422.490349, "heat-capacity": 31.064, "homo-energy": -0.24089, "homo-lumo-gap": 0.29694, "internal-energy-298K": -422.491293, "lumo-energy": 0.05605, "polarizability": 76.14, "zpve": 0.156208, "hash": "1765712604586354723759945867410337393391860914807008024044966473983012748516337361856892904735077351248350585983864591819049701689687516381425473149577317", "id": "MD_1765712604586354723759945"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1133565997238400757563504 | 11335659972384007575635044196621206895959191887342796887102569824355388999631813117270689059695204675209470527182967238123857028155461694864856497958883864 | 2025-04-16T21:17:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.568823 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1209458344508337811738185 | 12094583445083378117381859729170732404494174584554532758676809259410660355332452561790765870447160251667914969521976798019348623236709016786006103324769818 | 10720218990850286251427230989369071779821594373193404621051694855448725231485998564541873313194082209190541620871486917764431414727721864897206214958634846 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.672413564,
-1.4699918913,
1.7208342621
],
[
-1.6216617606,
-0.5225579262,
1.1556957559
],
[
-2.0441373106,
0.4029191381,
-0.0318664645
],
[
-1.7431965574,
-0.7902716674,
-0.9812657616
],
[
-0.6309337749,
-1.1162417899,
0.0835250367
]... | [
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_3059"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2328/MD_1395037944797622289712328.json | null | {"dipole-moment": 2.4988, "electronic-spatial-extent": 1101.0145, "enthalpy": -422.559776, "heat-capacity": 31.823, "homo-energy": -0.23408, "homo-lumo-gap": 0.21860000000000002, "internal-energy-298K": -422.56072, "lumo-energy": -0.01548, "polarizability": 75.28, "zpve": 0.157695, "hash": "1395037944797622289712328716395595779693811508951159210620374499159162401290702549409319574301028923884352862859127006762948966703477379277876793026721877", "id": "MD_1395037944797622289712328"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5864401740202322223938711 | 5864401740202322223938711546489448867564155964096431746568004755890077313952419464437939936730011255698901612857772859544433392355587484018631110804016997 | 2025-04-16T17:20:23 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.320982 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4777358248470184782552970 | 4777358248470184782552970805719731885251895348369347328534242287311726673104387847022377441597201666380439772041430788622540364205901810863945049238861500 | 1497716840458945236244001206031865262000650097623318989990499599824622001575940945348081045390300730569009746389353847558131883564685942886593012332819168 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1651851067,
0.1395026428,
1.0241920773
],
[
0.0756645863,
-0.1263303832,
-0.1438392676
],
[
-0.4969550127,
0.6354326005,
-1.0852647461
],
[
-1.0482196103,
1.8767905039,
-0.6355578179
],
[
-2.3495243128,
1.7995918905,
0.1929124027
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0907"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5150/MD_8365367818344597284385150.json | null | {"dipole-moment": 1.9189, "electronic-spatial-extent": 1112.5488, "enthalpy": -422.549069, "heat-capacity": 30.919, "homo-energy": -0.26878, "homo-lumo-gap": 0.27771, "internal-energy-298K": -422.550013, "lumo-energy": 0.00893, "polarizability": 75.07, "zpve": 0.156973, "hash": "8365367818344597284385150555245936180362425186462001070691756138600267381969962743042651761059417631476310185149849431428094444030279525392243433656079226", "id": "MD_8365367818344597284385150"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5864725015782202566566262 | 5864725015782202566566262891963590726025862342653479966159044444778261316901728249702350490642940176538726195102382753940184839458026252134472985512646298 | 2025-04-16T18:21:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.022173 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4937668501165412222527610 | 4937668501165412222527610135573417665121052405092468365330758772332541435803114788682662043870888942657163039812062464907078781052904619906573090116443526 | 2957009470397027849641217104090704911794004705430535054579996545527249255488154672610310938883885102520751593404708586850338471769754621534831545854673163 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.306687858,
-0.2493522566,
1.1526681513
],
[
0.7210555819,
0.014155307,
-0.2378305764
],
[
1.6072940821,
-0.5454943742,
-1.3563069467
],
[
1.4455444849,
-2.0848494116,
-1.5197254667
],
[
1.513606181,
-2.9855237143,
-0.7263746769
],
[... | [
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_5397"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1992/MD_5496969381618214032281992.json | null | {"dipole-moment": 3.9375, "electronic-spatial-extent": 1191.4297, "enthalpy": -422.536828, "heat-capacity": 34.319, "homo-energy": -0.23345, "homo-lumo-gap": 0.22685999999999998, "internal-energy-298K": -422.537773, "lumo-energy": -0.00659, "polarizability": 77.0, "zpve": 0.155033, "hash": "5496969381618214032281992943061577581892971477555106008177150177648874977658748058276545495523973792519321828026721528035848940152900921691354881022546844", "id": "MD_5496969381618214032281992"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5864172040379078607939602 | 5864172040379078607939602645362332195616575998556989933545927502643751932288261091996751364422831562554236084069428146437504765060182436462068762385321609 | 2025-04-16T21:51:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.69453 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9292025569144358359522207 | 9292025569144358359522207131319382351052944360842012676356681742274572937228888046306592634782187787652634755367124828672653186434721294267691957031840164 | 4513672967770373339944047367989761658059878927304021120856784476007758695292598635870092457751605275543275187513471177907661660745588726061630341334461339 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.7689171637,
0.7791608156,
0.9752246091
],
[
-2.6137241299,
-0.0845869672,
1.3991123708
],
[
-2.6653474399,
-1.4041321396,
2.2155801373
],
[
-1.1778546692,
-1.1682477475,
1.9174369481
],
[
-0.0696750824,
-1.9601492779,
2.2004157214
],... | [
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_2821"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6162/MD_3572370882786582287376162.json | null | {"dipole-moment": 2.6109, "electronic-spatial-extent": 1062.1507, "enthalpy": -422.491124, "heat-capacity": 33.105, "homo-energy": -0.24549, "homo-lumo-gap": 0.31374, "internal-energy-298K": -422.492068, "lumo-energy": 0.06825, "polarizability": 75.52, "zpve": 0.156115, "hash": "3572370882786582287376162841997040530005013930120171206649182903642283647608942515696521933258185298374249306998087736108009178944817867246345668202090812", "id": "MD_3572370882786582287376162"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5872240542848400145164055 | 5872240542848400145164055663602326833640750814824559610766396203703370225584458065065406567265299007718812775808740798750808168671944722354291007504385393 | 2025-04-16T18:55:10 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.692816 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5444317771567930208807151 | 5444317771567930208807151182299444361691126675784663423989229750607842691968917396306307133794372284907886574303784696285588843980558535043375428914005540 | 7303338478801778274071674131132591340429172542536060627524597540694049397340466128499448360238112939042770182406592337692423343763681925642999883119543041 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2981045697,
0.912887214,
-1.1648241665
],
[
0.4119733122,
-0.3822206682,
-0.4829936766
],
[
1.0353689973,
0.284834473,
0.6110794913
],
[
0.0773336966,
1.1020805294,
1.5479746257
],
[
0.9510557557,
2.3118404545,
1.1280381712
],
[
... | [
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_0506"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9105/MD_1289242944168009919779105.json | null | {"dipole-moment": 1.8781, "electronic-spatial-extent": 947.2884, "enthalpy": -422.49394, "heat-capacity": 28.105, "homo-energy": -0.24563, "homo-lumo-gap": 0.31346999999999997, "internal-energy-298K": -422.494884, "lumo-energy": 0.06784, "polarizability": 73.86, "zpve": 0.159712, "hash": "12892429441680099197791050504688784613481094028017027460642730959672494420992054565988847384621473416355617232485897767139189978555752129811774843518183400", "id": "MD_1289242944168009919779105"} | {"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.