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_2202625201038000267722691 | 2202625201038000267722691172908935069233833859902087083768362130074464870257699846544416037861354633395219036519027275574969906083338534162629139603951628 | 2025-04-16T18:24:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.715175 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6180230955793416568877485 | 6180230955793416568877485636801118083771358599409391683461141068902409600798370392690022640986874312034149916966258478320771169856538125596158723951836478 | 9447642605716975567477703645523617292097128750397915673589059015683309948260331533486333648715113127434302680198930088307695941277360295223789437491103579 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4704392395,
0.5981099066,
-2.3231669859
],
[
-2.2743504522,
0.6799509773,
-0.8219700162
],
[
-3.1665324983,
0.558481981,
-0.0288526965
],
[
-1.0122988369,
0.8898924083,
-0.3588963494
],
[
0.0891493903,
1.0689854864,
-1.2357091936
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1160"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3588/MD_1161792723180376334223588.json | null | {"dipole-moment": 4.0824, "electronic-spatial-extent": 1286.0844, "enthalpy": -422.526858, "heat-capacity": 31.195, "homo-energy": -0.26285, "homo-lumo-gap": 0.27847, "internal-energy-298K": -422.527802, "lumo-energy": 0.01562, "polarizability": 76.99, "zpve": 0.156653, "hash": "1161792723180376334223588626317100010028... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2205215199137226912546065 | 2205215199137226912546065220635246896563253746761888498120237179028006123498634048845968441965800927032328882945863266897402896269352523124029458037413648 | 2025-04-16T15:42:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.900892 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9346089942005895863761350 | 9346089942005895863761350535822808307008985919014890462475910519740374664437876207058603274238107358462887520992410628279590862204429180437604840172663893 | 11121272853331433840072292067142928416345156070907890393893355618845002540100564013317207570887173533308147886170086284594461019327746415366862106265298446 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6610805217,
2.8656905361,
-1.7987416747
],
[
-1.1653324424,
2.0025938304,
-0.6175928077
],
[
-2.3745739827,
1.5560583364,
0.2358797999
],
[
-0.2307458073,
2.7755529526,
0.2063001644
],
[
0.5337974217,
3.3951851606,
0.8968140778
],
... | [
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_1327"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9745/MD_7662914355042787941819745.json | null | {"dipole-moment": 2.3427, "electronic-spatial-extent": 1174.2516, "enthalpy": -422.530294, "heat-capacity": 38.198, "homo-energy": -0.26211, "homo-lumo-gap": 0.22240000000000001, "internal-energy-298K": -422.531238, "lumo-energy": -0.03971, "polarizability": 77.38, "zpve": 0.152219, "hash": "766291435504278794181974546... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2205515545433248243819052 | 2205515545433248243819052545796660731813496960311667189190721842915335440198628147009329270496302825693788725835157617539032009317454306664202119513976686 | 2025-04-16T21:22:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.479887 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6380115245578328878556998 | 6380115245578328878556998769099918965281606146892481219313552102882965823779346988659740137007452696660499125945929872671057429619415449222283532126938899 | 5172015972915105472850389133581415252793285681936641814710684301853334104307035952264523600632322286427270705875159067400705700578466683404724869016610794 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7511684051,
-1.2738759898,
-0.4653444499
],
[
0.9019237219,
-0.3597059588,
0.7424620408
],
[
1.3288481479,
1.1190105196,
0.4668577707
],
[
0.9431588026,
2.1940051376,
1.5150803937
],
[
2.2183717094,
2.052955707,
2.2135242373
],
[
... | [
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_3369"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5693/MD_9618211378228932646775693.json | null | {"dipole-moment": 1.6923, "electronic-spatial-extent": 1029.4887, "enthalpy": -422.48384, "heat-capacity": 30.075, "homo-energy": -0.24097, "homo-lumo-gap": 0.29667, "internal-energy-298K": -422.484785, "lumo-energy": 0.0557, "polarizability": 74.81, "zpve": 0.157333, "hash": "961821137822893264677569346107545678995667... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8792369046698621181491705 | 8792369046698621181491705960624251612485562512350141373295064685876192354734873007250536790738106554356261391563994497450113835895218037554026975007992596 | 2025-04-16T22:03:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.296963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1258168845412050804918477 | 12581688454120508049184770536754109533550133086954064153699297363831707026949605495406331220244225402825666575565879679416492188361117793995066983904973132 | 1132352024411390755448043426919799578937436234989909491706552407773621061946879013357896456785019345489349197816301204986275428019794248989282949759353473 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.0768038792,
-0.0837839533,
-1.0631822371
],
[
1.2694242253,
1.092993026,
-0.5025599672
],
[
0.9412921254,
0.7555603786,
0.8478194643
],
[
0.1136729114,
0.234459969,
-0.1933183959
],
[
0.8265869909,
-0.9989868835,
-0.7990785825
],
[
... | [
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_0186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1292/MD_6116683782927456769541292.json | null | {"dipole-moment": 3.2018, "electronic-spatial-extent": 1083.0399, "enthalpy": -422.513397, "heat-capacity": 29.672, "homo-energy": -0.23123, "homo-lumo-gap": 0.31192, "internal-energy-298K": -422.514341, "lumo-energy": 0.08069, "polarizability": 74.71, "zpve": 0.157623, "hash": "6116683782927456769541292970081319899014... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8798818937651042558188186 | 8798818937651042558188186172511323827109537094846261575241003903873143704343629186469637204628715886557961465080381338678834078052000730470352107089589412 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,495.993492 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5187680302391313731124362 | 5187680302391313731124362564726190778499212463416248558692681543721765564149229262313885949344113795769874394566607506990029291268814653099527151086816527 | 3456868497894588086580654815050635886644569794069575126256008061933820131408478454845847893610422269256438291130635351289304032479802563125569378733994140 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0235466841,
0.0616431064,
0.2101986236
],
[
1.4815448405,
-0.0062237291,
0.0538924402
],
[
2.3757800673,
-0.3782377772,
1.3229175983
],
[
2.0372933885,
0.9277330243,
1.902638026
],
[
2.4030116656,
1.1861775756,
0.4531642112
],
[
... | [
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_3927"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9106/MD_2359574458458133664189106.json | null | {"dipole-moment": 2.7342, "electronic-spatial-extent": 1090.0196, "enthalpy": -422.429577, "heat-capacity": 31.526, "homo-energy": -0.2374, "homo-lumo-gap": 0.29922, "internal-energy-298K": -422.430522, "lumo-energy": 0.06182, "polarizability": 76.91, "zpve": 0.156262, "hash": "23595744584581336641891063235451530245172... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8800434629075164823390351 | 8800434629075164823390351324521977991081503571556397538905995851362161268559786583939663343232287706467488732193677453521538854386133884157931939385728970 | 2025-04-16T18:47:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.015588 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9855125632494454928643007 | 9855125632494454928643007392954643805886990072643199377871542458419731666443567494152967824148499214796046167329477313391674952665461646338625853852808539 | 4398993080823635021252640244497283632372196878434745393754447024955455334234405814308866190713640374609123874595982084100507713436006001241100496952284612 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4637848449,
-1.0154426991,
4.7594321893
],
[
1.0514075391,
0.2697986694,
4.3048759019
],
[
-0.4817456047,
0.4668210135,
4.4550263925
],
[
-1.0162358578,
0.1041268649,
3.0940976551
],
[
-0.0459820143,
-0.002807726,
2.1819702524
],
[
... | [
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_4305"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4826/MD_1102125831423281474744826.json | null | {"dipole-moment": 2.0951, "electronic-spatial-extent": 1319.5028, "enthalpy": -422.537741, "heat-capacity": 31.982, "homo-energy": -0.23322, "homo-lumo-gap": 0.24617, "internal-energy-298K": -422.538685, "lumo-energy": 0.01295, "polarizability": 79.15, "zpve": 0.156959, "hash": "1102125831423281474744826022264819751523... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8801436955257945254239990 | 8801436955257945254239990564526105943533389824805376748995344972144556384078742789626461713851332621097942938594354552134976011491176364253539067571169484 | 2025-04-16T16:23:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.767493 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1425499126532289711867443 | 1425499126532289711867443061447824448024486889287232182611734036675547033711314971225617888648280251346053850275299305711280428852815120164911415071836972 | 6573051360406911806790516687027397442424396068686634587763043924255680284024966309841513826102976397889821481480521383689448214971437280211002384799176981 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5701393633,
0.5437616166,
0.6431891475
],
[
0.1703775772,
0.0282468833,
0.4741665395
],
[
-0.1501923929,
-1.267861701,
0.4908194766
],
[
-1.5965172839,
-1.6920257948,
0.3234081701
],
[
-1.9525717952,
-1.7436741261,
-1.0557342773
],
... | [
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_2555"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9270/MD_1282681237882895493509270.json | null | {"dipole-moment": 2.1463, "electronic-spatial-extent": 1041.9239, "enthalpy": -422.56838, "heat-capacity": 29.626, "homo-energy": -0.23455, "homo-lumo-gap": 0.24612, "internal-energy-298K": -422.569324, "lumo-energy": 0.01157, "polarizability": 75.57, "zpve": 0.159055, "hash": "12826812378828954935092707140617286218195... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8791705102504752842208369 | 8791705102504752842208369526074405592766369037161862367034208648338392243441888604559177871741865798432425680178885826102088347274367905608950621184367711 | 2025-04-16T16:33:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.479225 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6415335021042112169371398 | 6415335021042112169371398938521794304401676586032303644033090020236977079032512664590346090480109978174238599718264269761939821303678560740953000043550617 | 1158107974447116572838000337549960845090701930034597475568897669739539487563085230898196673688585073427339621129861042413845140022685651747157969355794757 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0899631962,
0.5371030417,
0.2139726066
],
[
1.5386420175,
0.0823867636,
0.1396803357
],
[
2.0412373427,
-0.6201228144,
1.3863906208
],
[
2.4264139346,
0.9791884925,
-0.6485085953
],
[
3.7924161825,
0.6151073208,
-0.6082278238
],
[
... | [
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_1480"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1625/MD_4531716912199427164411625.json | null | {"dipole-moment": 3.0072, "electronic-spatial-extent": 1131.4346, "enthalpy": -422.51793, "heat-capacity": 33.747, "homo-energy": -0.24351, "homo-lumo-gap": 0.21644, "internal-energy-298K": -422.518874, "lumo-energy": -0.02707, "polarizability": 77.91, "zpve": 0.154885, "hash": "4531716912199427164411625769557298009040... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8791968891817835415639238 | 8791968891817835415639238286585774128588057596769164941625505365735404247063285905074335788447821964445400040254031034057764302635058593433051715271568811 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.138801 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9569616811305347622352780 | 9569616811305347622352780434400115680497984818646666693883212842316557272115462314987534413376013540451132551797444355517960348384305788260528831206195109 | 7946521533079724856630972184025655491230437442720473805217688039362982981619940080100744123085795644943136506535483612727118117459704600807469813591751789 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.586021486,
0.6898125667,
0.0906506485
],
[
0.5553039222,
-0.1715941016,
0.5602640884
],
[
-0.3601449819,
0.5227885609,
1.5603987098
],
[
-1.176997465,
1.7383088985,
1.029018792
],
[
-1.9428265845,
2.0751540371,
2.3447707466
],
[
... | [
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_5599"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2316/MD_8453360781870321819302316.json | null | {"dipole-moment": 0.5495, "electronic-spatial-extent": 1069.1661, "enthalpy": -422.544856, "heat-capacity": 30.271, "homo-energy": -0.23881, "homo-lumo-gap": 0.24364, "internal-energy-298K": -422.5458, "lumo-energy": 0.00483, "polarizability": 74.44, "zpve": 0.158979, "hash": "845336078187032181930231619736537642382506... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8794737530667962077652789 | 87947375306679620776527891339588067089608577669361169082127194283647676759472273532180842745329104612059094129821593661666554823173415870763197274486076 | 2025-04-16T17:32:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.030436 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5143523727949715911040492 | 5143523727949715911040492539500346781720424831484841828830474138690126184013616261661996514720512446070109612672820823575982047545951911824535982542840895 | 589282505044479279390751742088166641048034026873154787425774915452835182290489853688956698878651697588390397215514611780109122395887717433956744126259684 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3520928879,
0.0445958535,
-0.0878809744
],
[
-0.054418151,
0.1013475156,
0.1061312897
],
[
-0.4272745497,
0.6737349319,
1.2959219614
],
[
-0.151004837,
0.2284854777,
2.7510027361
],
[
1.1550209696,
0.2513625824,
3.2757060113
],
[
... | [
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_4955"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2250/MD_1448670114237025935882250.json | null | {"dipole-moment": 1.4113, "electronic-spatial-extent": 1046.0886, "enthalpy": -422.465863, "heat-capacity": 31.88, "homo-energy": -0.23686, "homo-lumo-gap": 0.29979, "internal-energy-298K": -422.466807, "lumo-energy": 0.06293, "polarizability": 75.3, "zpve": 0.15626, "hash": "1448670114237025935882250892184334364623867... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8795441024367223951681125 | 8795441024367223951681125557944754837977932044737924670294691028785181591814443956885623410587298252879929889620244407494047054511734175462578027768175495 | 2025-04-16T16:23:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.717887 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4506432921753705329812487 | 4506432921753705329812487910317223359881296540011787283442017750280187043845175340143497804316791396379757751013306580519612964126423531302768563563800019 | 3073523180664665081996850769799656415909617891306131945520008002555088244094091550674509240700938789391382456213647576847608924405782229908521349333440130 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.5467252757,
-1.346002844,
-0.3324651849
],
[
-2.2907318082,
-0.75653182,
0.2395900273
],
[
-1.5113038839,
-1.3857280582,
1.3471140496
],
[
-0.8781697934,
-1.2325471253,
-0.0519890995
],
[
-0.4577169374,
-2.4319804654,
-0.8615521727
]... | [
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_1858"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6960/MD_1232282221081122583616960.json | null | {"dipole-moment": 2.3703, "electronic-spatial-extent": 1069.7563, "enthalpy": -422.563396, "heat-capacity": 33.732, "homo-energy": -0.23271, "homo-lumo-gap": 0.21468, "internal-energy-298K": -422.56434, "lumo-energy": -0.01803, "polarizability": 75.99, "zpve": 0.155093, "hash": "1232282221081122583616960691171185922306... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8795837151566460971748451 | 879583715156646097174845193473479872594579860879448899231069034545823746926165033031935119292725657172002381908695816319254112215772956938323773780358935 | 2025-04-16T16:04:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.811775 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9788240573953976523652922 | 9788240573953976523652922364812336887797187389821244480522723183076929486707474750007268118095228654178577973779512525579783233809413901130390566445995232 | 1341653961418016883892374675280114153365398636769372246814515774441991556679105877938685970077820158846204077275628898531879766896097144767252762211569290 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1199504945,
-0.098581471,
-1.2097410262
],
[
-2.1221133575,
-0.1298594273,
-0.0604705433
],
[
-0.9528095105,
-1.164726239,
-0.160224786
],
[
0.020816868,
-0.0192813246,
0.1430292519
],
[
1.1883305229,
0.0469284115,
0.4027644221
],
... | [
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_3528"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3409/MD_6627158808043982463023409.json | null | {"dipole-moment": 3.3889, "electronic-spatial-extent": 1137.9684, "enthalpy": -422.529076, "heat-capacity": 32.274, "homo-energy": -0.24156, "homo-lumo-gap": 0.21016, "internal-energy-298K": -422.53002, "lumo-energy": -0.0314, "polarizability": 75.52, "zpve": 0.155607, "hash": "66271588080439824630234094254883646348688... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8779554592842386578001768 | 8779554592842386578001768128135359429466999491222929884440289785447749629893548995200842614032991619813217765028934299659748749567170627335133628367076730 | 2025-04-16T18:18:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.801435 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2642720387758669706007360 | 2642720387758669706007360075669020750429127686640756886370732493357130673582859864115460109622366804060748651193012034489231739458602284239223750707132320 | 13314841762884449307202578656738066974693513766997510078816712680432104473194767510464219477636319157442859316574367264407321016252169750110323265770749984 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0179475865,
0.0101148847,
0.4975242034
],
[
1.3918628285,
0.0652938085,
-0.112559845
],
[
2.1067468102,
1.4095445182,
-0.2875175773
],
[
3.1121638795,
1.2164252056,
-1.4255658974
],
[
4.2461639401,
0.21509938,
-1.2873849377
],
[
... | [
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_1934"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6772/MD_2282185295287855624776772.json | null | {"dipole-moment": 0.5095, "electronic-spatial-extent": 1072.2374, "enthalpy": -422.531952, "heat-capacity": 32.728, "homo-energy": -0.24665, "homo-lumo-gap": 0.32541, "internal-energy-298K": -422.532896, "lumo-energy": 0.07876, "polarizability": 74.18, "zpve": 0.156268, "hash": "2282185295287855624776772319780855811881... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8808334218193986499158853 | 8808334218193986499158853979501667388416643178792345718052136892673628941401618455498798565112059299358395941355309162958086740579360656512039908025737895 | 2025-04-16T17:24:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.576397 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5626885788636282755155412 | 5626885788636282755155412128293241049617770405489183417442462317222429560233961777082642397679067541609691864245206684815966183391658462138335964038632740 | 9048145907024784397657298964881288956206012252612868183276466815301116744134691220648188583419281386168017227089976168713103928286972194959374303975604217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0728166166,
-0.0507286706,
0.0137216739
],
[
1.461048497,
-0.0414148463,
-0.0704734958
],
[
2.0650512135,
1.3829512363,
-0.0772028392
],
[
3.3736115688,
1.2342424622,
-0.5903252275
],
[
3.3720745817,
0.1789680165,
-1.5501623746
],
... | [
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_4565"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9623/MD_2827800697110576646649623.json | null | {"dipole-moment": 2.3871, "electronic-spatial-extent": 1108.9498, "enthalpy": -422.52041, "heat-capacity": 35.14, "homo-energy": -0.24558, "homo-lumo-gap": 0.29017, "internal-energy-298K": -422.521354, "lumo-energy": 0.04459, "polarizability": 76.5, "zpve": 0.155368, "hash": "2827800697110576646649623289843192283598938... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8808887512218321847497641 | 880888751221832184749764153659714989452820559965910526458322945851652838975067303250136712863360604131596421423879898743870245939941276182280349474797036 | 2025-04-16T16:57:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.474944 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2701331332842294475907901 | 2701331332842294475907901025276795514163281163111121417332636282759822366550290274354371788119706773230265286345525789409450719994986632208059539421606092 | 13376830586461231276575977087805324118192365204985932092349314837625225704583502105240860136143754318133908855169010695761346488659713999365556233315295732 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0153212987,
-0.1429118567,
-0.0287321276
],
[
1.4684167482,
0.0400668206,
0.0626290465
],
[
2.0581959573,
-0.6940312349,
1.1264354129
],
[
3.3952283359,
-0.2270986549,
1.2019048001
],
[
3.294437667,
1.2965038902,
0.9876060319
],
[
... | [
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_2209"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6010/MD_8124986637188230470006010.json | null | {"dipole-moment": 2.1596, "electronic-spatial-extent": 938.4301, "enthalpy": -422.558414, "heat-capacity": 29.126, "homo-energy": -0.22908, "homo-lumo-gap": 0.31214, "internal-energy-298K": -422.559358, "lumo-energy": 0.08306, "polarizability": 73.54, "zpve": 0.159315, "hash": "81249866371882304700060102084891491672248... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8812709398798394253988204 | 8812709398798394253988204655341702569035606235133922029718178689926212908300641009631756934779265988742981146298831061428214851825062013608962578598470164 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.455941 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3469184058781868288266344 | 346918405878186828826634463993310498872255522556433786737124857610526997491996487191141343590446280353441144515019193460771071413459393844501094543932257 | 8569298198294664494786039209849317940741694384271761933101919215649138069238396281095420301904231923059758637296015352008175250075235730002865122771065100 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6909536113,
-2.6550759749,
-1.124626139
],
[
1.1124510355,
-1.7505073493,
-2.1730577078
],
[
1.032188529,
-2.0960153769,
-3.6551261677
],
[
-0.2135648531,
-1.7439577387,
-2.9028438055
],
[
-0.3548067912,
-0.3182508073,
-2.8062908345
]... | [
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_3707"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4439/MD_4786666306178705752234439.json | null | {"dipole-moment": 1.5109, "electronic-spatial-extent": 1081.4705, "enthalpy": -422.48113, "heat-capacity": 33.771, "homo-energy": -0.22223, "homo-lumo-gap": 0.28603, "internal-energy-298K": -422.482075, "lumo-energy": 0.0638, "polarizability": 76.04, "zpve": 0.15483, "hash": "4786666306178705752234439710222664624213837... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8809298023179202841951907 | 8809298023179202841951907233794367137712528991806791251379531637774165729507850659209539121942225333569456107394737599181185265074480283918960941452431651 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.704816 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1191220544315697104722216 | 11912205443156971047222164109262810732588287406687956029880546996517100257688103714833552123345380183041125391173956346960636372946402750199457705245892051 | 12813150540475938585742892530176611123951919070882173149195351625685524038935600643814610339885189227572003964996042332005633811101337104878155525339963447 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0702799643,
0.1857617069,
-0.0670048978
],
[
1.4176727097,
-0.0186381427,
-0.0606552408
],
[
2.3148747514,
0.3642348294,
1.0789079039
],
[
2.5750354019,
0.9813424588,
-0.2687990487
],
[
3.2772803541,
0.0136038058,
-1.2415270568
],
... | [
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_1949"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1798/MD_1241288517366228651751798.json | null | {"dipole-moment": 0.7394, "electronic-spatial-extent": 1038.385, "enthalpy": -422.491611, "heat-capacity": 32.479, "homo-energy": -0.2319, "homo-lumo-gap": 0.29175, "internal-energy-298K": -422.492555, "lumo-energy": 0.05985, "polarizability": 74.87, "zpve": 0.155986, "hash": "124128851736622865175179863455140288564134... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8807852716380348853912968 | 8807852716380348853912968109204804275413822287614167190556685674510903960746669959093756591658913793171257655708227784112076721627229109230798160215986230 | 2025-04-16T18:52:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.447832 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5663741174291106569751824 | 5663741174291106569751824874794519844345308053825654241261382468791316666312452586855294995214243758933592154117846601626392527796516926473667588096402862 | 1020838129715894545840720256121970084007043158485726536972506466126511045368393490879328533380305300427673478814462657775355882252457266571783597894233918 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7765039124,
-2.0352158251,
1.6662712818
],
[
-1.6392824407,
-1.9733938718,
0.1740199893
],
[
-2.4207538125,
-1.0300594063,
-0.7226661767
],
[
-0.9187525355,
-1.0042040667,
-0.7530490571
],
[
-0.4349888167,
-2.0536623486,
-1.5967564764
... | [
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_1891"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2706/MD_7779692323356365614142706.json | null | {"dipole-moment": 1.9813, "electronic-spatial-extent": 1133.2258, "enthalpy": -422.480479, "heat-capacity": 32.109, "homo-energy": -0.23126, "homo-lumo-gap": 0.29529, "internal-energy-298K": -422.481423, "lumo-energy": 0.06403, "polarizability": 76.58, "zpve": 0.155668, "hash": "7779692323356365614142706495398842165825... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2215876394316660634291629 | 221587639431666063429162951032261213296856155474600001512827374980511444912004704934144532474194772424831503199072397639726502817934033398184881914545484 | 2025-04-16T20:58:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.296691 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9413327930172841396378839 | 9413327930172841396378839508413341634446016449168977898953397160183909241846277026328556715206270297492564038505570835542808418264043008011730866462180962 | 3190792241550208933716888554763901830864116548639317076623813609577848510848851388676451284118736847703316165851407869070676751077984877127743244658696593 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1496102232,
0.0526048231,
0.2344231983
],
[
1.3459827142,
0.0637930323,
-0.0377601219
],
[
2.0272033487,
-0.7683950642,
0.9054682887
],
[
1.8871683649,
-0.1008718558,
-1.4576068604
],
[
1.977906532,
1.3064227498,
-2.0778024247
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1411"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0351/MD_9271074391599916484430351.json | null | {"dipole-moment": 2.3147, "electronic-spatial-extent": 952.9992, "enthalpy": -422.513309, "heat-capacity": 33.524, "homo-energy": -0.24339, "homo-lumo-gap": 0.30708, "internal-energy-298K": -422.514254, "lumo-energy": 0.06369, "polarizability": 74.03, "zpve": 0.155828, "hash": "92710743915999164844303516920647767716745... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2216669193638101686567713 | 2216669193638101686567713324341704701546845906873964540952559030486904251729714563533234763847494424059631031926556500004835095826137301427393195130734037 | 2025-04-16T20:28:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.47849 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1188497558633435493179372 | 11884975586334354931793724427407816566105239739237502986128972809261481607869543808514040897670948106842030565248506739470391305981498844359729831627129692 | 3137129217988025477614047534932269543610805835304911960815652432117463575050254244410998956331747174546735299094419452245974663131069646509204722507174001 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.081084281,
1.1594417331,
-0.0245456641
],
[
0.9370420064,
-0.3450245581,
0.0209653544
],
[
1.9621430269,
-1.1838618473,
0.7956463743
],
[
1.4698408624,
-2.3168246381,
1.6066460199
],
[
1.963913763,
-2.6950896216,
2.6400604003
],
[
... | [
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_2681"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7161/MD_3141841717249678184577161.json | null | {"dipole-moment": 2.9436, "electronic-spatial-extent": 1299.817, "enthalpy": -422.516709, "heat-capacity": 32.85, "homo-energy": -0.24821, "homo-lumo-gap": 0.22424999999999998, "internal-energy-298K": -422.517653, "lumo-energy": -0.02396, "polarizability": 78.11, "zpve": 0.155143, "hash": "31418417172496781845771617890... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2221090620044550832392564 | 2221090620044550832392564625198749930302291336761765684223937542275260904633975848214502688428646736950949575167703953236598195915560924327780155775815126 | 2025-04-16T18:08:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.18966 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3472543328339929408693641 | 3472543328339929408693641283945607826617035442529091933457067733491087855147504859792599492333477029338352779169179115812258110716687742281731547602823474 | 12024216622100272650005438262320022525118818522974973976365590805400626270484338752942691679596324199157782000068842192338247967040540482344213301645700185 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8977125048,
0.9232463704,
0.3171514071
],
[
0.1127154103,
-0.2410736003,
0.4927484209
],
[
-1.3393826341,
0.1371951934,
0.7248203057
],
[
-1.6499492891,
0.8545731792,
2.0512754832
],
[
-2.9903458493,
0.2800346555,
2.4456076816
],
[
... | [
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_5286"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5689/MD_8061536071632756019905689.json | null | {"dipole-moment": 2.2874, "electronic-spatial-extent": 1065.8166, "enthalpy": -422.545923, "heat-capacity": 30.838, "homo-energy": -0.24722, "homo-lumo-gap": 0.26275, "internal-energy-298K": -422.546867, "lumo-energy": 0.01553, "polarizability": 75.44, "zpve": 0.158107, "hash": "8061536071632756019905689178761450027369... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2223716892185499845148264 | 2223716892185499845148264435576505417075337480755893270813310358545171698539682973027741790253065787626447334322932138254950496889907200596676177894917013 | 2025-04-16T17:55:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.753371 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1025897255920616311680650 | 1025897255920616311680650139582284080222283340605594289197630770141055100544027632562779793063584856699236765421427180165891141223362312199525359081508482 | 931806087608053673783372623389053463020780845323535407549923720776007032200942219928148295133445620749323185240125651768985626038307041471152260009075657 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.3572648652,
3.8997260754,
-0.5174789677
],
[
-1.1904957103,
2.4850398836,
-0.4743498626
],
[
-1.2322364917,
1.9782253979,
-1.9285346865
],
[
0.2287942569,
2.0425694361,
-2.4334809409
],
[
1.0743492365,
1.869670021,
-1.1793618988
],
... | [
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_4472"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9340/MD_7732063944437193039259340.json | null | {"dipole-moment": 2.5132, "electronic-spatial-extent": 1320.3607, "enthalpy": -422.565534, "heat-capacity": 31.859, "homo-energy": -0.24759, "homo-lumo-gap": 0.23036, "internal-energy-298K": -422.566478, "lumo-energy": -0.01723, "polarizability": 77.54, "zpve": 0.157352, "hash": "773206394443719303925934000907036221883... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2227154854246149579652935 | 2227154854246149579652935664185898927749891281051404600902628981119487338595165943526110436098234974923937291481340620967478343594262388292588255965718096 | 2025-04-16T18:32:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.904294 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8090990259925717881259949 | 8090990259925717881259949768008375891114020775234914745985523075710950008370161000774481543279475684915473706971742753265610628883742763009505680297867254 | 7783769467457500009159948766286183442589160766601129717989418367347652066457243001230867312138532868916886561154792149915559540549360574059412528778714351 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4850434907,
-3.1891272353,
-0.9647152664
],
[
0.9211831349,
-1.9722797862,
-1.5619314385
],
[
2.432685752,
-1.762972294,
-1.2883446067
],
[
2.9622796777,
-0.385704588,
-1.6223737659
],
[
2.6389188135,
0.7075829831,
-0.9298912948
],
... | [
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_4335"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6473/MD_4732572508286257783506473.json | null | {"dipole-moment": 1.7119, "electronic-spatial-extent": 1112.3089, "enthalpy": -422.535665, "heat-capacity": 31.544, "homo-energy": -0.25153, "homo-lumo-gap": 0.24904999999999997, "internal-energy-298K": -422.536609, "lumo-energy": -0.00248, "polarizability": 75.14, "zpve": 0.158189, "hash": "473257250828625778350647372... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2227375376432896731471272 | 2227375376432896731471272110401719537409296410502512139947037237079806970277686132466131485268928436259237223257285653839378954188335225334228386902653110 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.52143 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2107170252047151571875194 | 2107170252047151571875194447574902338565272629335482962267777885487954870717302128885557337055989472476761157851237688560921703469891061631849021518434341 | 8780683812656093297747115656510413368713340122008779796671020090021640785055579940339079006366629373642700337564895729643703673698876420584507883860679367 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3990847383,
0.821621385,
0.0975775883
],
[
0.3954468004,
-0.0940630516,
0.4729117827
],
[
-0.897131439,
0.599470211,
0.9785556055
],
[
-1.9854605313,
-0.4747296998,
1.3005650764
],
[
-3.0035723955,
-0.3188269159,
0.1469563008
],
[
... | [
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_4942"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6997/MD_1032637134294681004316997.json | null | {"dipole-moment": 2.3968, "electronic-spatial-extent": 1163.2813, "enthalpy": -422.518798, "heat-capacity": 34.016, "homo-energy": -0.25606, "homo-lumo-gap": 0.29749000000000003, "internal-energy-298K": -422.519742, "lumo-energy": 0.04143, "polarizability": 76.9, "zpve": 0.156587, "hash": "10326371342946810043169970959... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2230407695455081543953149 | 2230407695455081543953149201520463035751608897087872705022752288791485424133768409897897015641854915207475188174418718062990996249398841525814952105572635 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.109304 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2505201275781351456002358 | 2505201275781351456002358797443761719648766357187184612609588224993696775591968813134761743743413657766425471886676156000207012317814889214546399775173255 | 7270930024389441019334698129210328233850792770647057522737537571164681461716127941267705909631086919769268253401803561915578704661783238454604845423658700 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8465594476,
-0.787513283,
-0.8203733974
],
[
0.9248962583,
0.0991650986,
0.4187650432
],
[
1.6619578651,
-0.4817568168,
1.6501561104
],
[
3.1628213326,
-0.3231905691,
1.3282697822
],
[
2.7230850576,
1.1443502605,
1.4985610823
],
[
... | [
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_2985"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7358/MD_4249716843508968349197358.json | null | {"dipole-moment": 3.2643, "electronic-spatial-extent": 1130.0409, "enthalpy": -422.54237, "heat-capacity": 30.914, "homo-energy": -0.24249, "homo-lumo-gap": 0.22136, "internal-energy-298K": -422.543314, "lumo-energy": -0.02113, "polarizability": 75.43, "zpve": 0.157087, "hash": "4249716843508968349197358862125095964841... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2231324372384165594992866 | 2231324372384165594992866334076073918006757291292604122211205668929388709521678850875100375176238078902098072412109632303411032306124450971038819400947732 | 2025-04-16T19:57:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.736019 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1323811769079823647048910 | 13238117690798236470489106009449857970213145279366679721706451841990959214716457197141649580659351720758413894909661804562192553975817729802853405122690219 | 9434397389865251728437367157369397292782236240726406505791705277961489835402186519580370275313652162885155855803447432105743296364428558080580755737315472 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.068903149,
0.0215200981,
0.3265414858
],
[
1.4037232453,
-0.0635709629,
0.0167791688
],
[
2.1167807209,
-1.2118516621,
0.5071307978
],
[
1.9861580972,
-1.0377821804,
-0.9130456516
],
[
1.2181042132,
-2.088634115,
-1.717606586
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3744"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7479/MD_1107593871066950854887479.json | null | {"dipole-moment": 0.7261, "electronic-spatial-extent": 1144.9387, "enthalpy": -422.529027, "heat-capacity": 31.254, "homo-energy": -0.25386, "homo-lumo-gap": 0.33044999999999997, "internal-energy-298K": -422.529971, "lumo-energy": 0.07659, "polarizability": 75.01, "zpve": 0.156806, "hash": "1107593871066950854887479103... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8816764818590166109215823 | 8816764818590166109215823774896085172824919582511708842035024986809209934560564527995157725216250926233906872280634296986653224840580721112659081143898754 | 2025-04-16T15:23:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.206893 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8402072627712098734052461 | 840207262771209873405246151943600926976968880297601337502313084952991728907280275498979745347539243963796772343494156754752046397257525075909841947206766 | 4865371962573625452231805004660968666468365833993169349527373913324269160624286324416052844807595861746540976112816654396095223563146774182820075775241463 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2584785699,
0.3938980327,
0.0569885125
],
[
0.8717018827,
-0.9591100515,
-0.2481846301
],
[
2.0952391999,
-0.8344555858,
-1.0305963035
],
[
2.8948158226,
-1.3709135812,
0.0457514628
],
[
3.387171416,
-2.833216364,
-0.107514318
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4026"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3722/MD_7762790894467200620033722.json | null | {"dipole-moment": 1.4047, "electronic-spatial-extent": 1039.8751, "enthalpy": -422.512011, "heat-capacity": 28.748, "homo-energy": -0.24165, "homo-lumo-gap": 0.3148, "internal-energy-298K": -422.512955, "lumo-energy": 0.07315, "polarizability": 73.51, "zpve": 0.158837, "hash": "77627908944672006200337226723186094701747... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8815653457135903867597369 | 8815653457135903867597369258336385439616435588340523736188469963220864778984887355443887228114191693419797597257565254261353719757861293180822947712075728 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.677514 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1219226781857552494348485 | 12192267818575524943484854262686416849745155029322812186567487647245795024921041173116401283629351544954644168052038035830960757490231414401375772614792278 | 4338728347827861513856044692633095754337148609531995476864561337124987846406584228381378360684244433034011764396760318805375154786764599992018523949648158 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.5310414991,
2.4720874961,
-3.3546851743
],
[
3.8654787526,
1.8789384772,
-4.5791683562
],
[
3.707602549,
2.5194668856,
-5.5954332267
],
[
3.4241767254,
0.4225698974,
-4.5262535817
],
[
2.8475702616,
-0.2542394675,
-3.2379489266
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1131"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7725/MD_1156997901167089563597725.json | null | {"dipole-moment": 3.8316, "electronic-spatial-extent": 1137.5702, "enthalpy": -422.525452, "heat-capacity": 31.35, "homo-energy": -0.23339, "homo-lumo-gap": 0.22199999999999998, "internal-energy-298K": -422.526397, "lumo-energy": -0.01139, "polarizability": 75.21, "zpve": 0.156604, "hash": "1156997901167089563597725597... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8819572984875230761361863 | 8819572984875230761361863646463335318321845133593452130824996549109136805243399943054063198792629220862653941355933190654694175335883445865042809079737122 | 2025-04-16T21:37:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.308909 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5319760909626643432228154 | 5319760909626643432228154283886078652283390472812384677072996162128063093856551889171491188861657517483949449938373457450996109727192468098964026605273464 | 2317282455256553117857228987543113700253077461373619371043619371920152662232450950044216654346292865870324633623622402856372226505866383432633004093515658 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3764834867,
0.7201434674,
-0.1368040144
],
[
0.3282491502,
-0.1105646685,
0.3442471872
],
[
-0.759758009,
0.6746641968,
1.0745683811
],
[
-1.9295881432,
-0.2059593546,
1.6083431799
],
[
-3.1824598269,
0.6295729144,
1.3457588701
],
[... | [
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_5750"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8116/MD_8378948578082210126098116.json | null | {"dipole-moment": 3.0071, "electronic-spatial-extent": 1092.8529, "enthalpy": -422.514368, "heat-capacity": 29.967, "homo-energy": -0.22597, "homo-lumo-gap": 0.29425, "internal-energy-298K": -422.515312, "lumo-energy": 0.06828, "polarizability": 73.26, "zpve": 0.158493, "hash": "8378948578082210126098116578828056045266... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8819016752711025217747298 | 8819016752711025217747298625008313876560190191736478006310975827910238320851417973090783211031248849682430015983160393581169360985975525896880750516864944 | 2025-04-16T21:37:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.244154 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9555229635161083567553512 | 9555229635161083567553512942845386530427772185909153871316484348937460701935072985745941854539109206348925900293511487792782638309558801017897505498151910 | 2893073577948098824381585956191478309433255055244204872285587668064836899290361730271047283552108348424016272909944821907447350588767931518655051850887649 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.5953215851,
-2.34430714,
2.9372972668
],
[
3.8927934506,
-2.4404316773,
1.6156349895
],
[
3.7084029161,
-3.6989836875,
0.8124435875
],
[
2.4897491266,
-2.9406078453,
1.2791481788
],
[
2.2569980014,
-1.6467242309,
0.4374589124
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5089"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7045/MD_1222464356777346112387045.json | null | {"dipole-moment": 1.8711, "electronic-spatial-extent": 1211.5575, "enthalpy": -422.472732, "heat-capacity": 33.483, "homo-energy": -0.22803, "homo-lumo-gap": 0.28557, "internal-energy-298K": -422.473676, "lumo-energy": 0.05754, "polarizability": 75.26, "zpve": 0.155134, "hash": "1222464356777346112387045085787840267650... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8823893205659779015175589 | 8823893205659779015175589547272626689129411151595928574476133639007597655901587145970176229437229940226958804468534844138138746202919270188458167177155512 | 2025-04-17T17:35:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.469918 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1269919002224440340807216 | 12699190022244403408072166726068529842587543349056338118166892504915963013249177844329325128418315418066142185928541628421940182366477906719586814055623654 | 1438239790350799073521558404161884936703307844692961019799349326754239210993122760446755662410350079137683880890392138133986388635351350898035738710907742 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4414493487,
0.7979799827,
0.2150294436
],
[
0.4342898143,
-0.1009006717,
0.635354374
],
[
-0.8713084374,
0.6385960421,
0.9241892087
],
[
-0.6218889398,
1.7032021789,
1.8688528194
],
[
-1.3578344454,
1.4193045345,
3.0538018139
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5790"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7187/MD_8647834890323373548907187.json | null | {"dipole-moment": 2.885, "electronic-spatial-extent": 1057.8993, "enthalpy": -422.520816, "heat-capacity": 29.487, "homo-energy": -0.24071, "homo-lumo-gap": 0.32142000000000004, "internal-energy-298K": -422.52176, "lumo-energy": 0.08071, "polarizability": 73.57, "zpve": 0.159155, "hash": "864783489032337354890718715847... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8824147068040934400727775 | 8824147068040934400727775712578969253043491355686128959597408180254896955121866959327008321596589115009726301218742026345939849262375086780538215721519404 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.715456 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7364922323099009989563389 | 736492232309900998956338940789625875231868882970485465742669691156638672687101923565697132307737011119357943367357714573641239493862889899982419674804982 | 12908566603325907858742277739866518769749267109370571108365714634350566521652483966374846047496012910354034266566156521157124115906710426544952861317765607 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4218632953,
0.1280500993,
-0.1229278186
],
[
0.0116783547,
0.0346292645,
-0.0059476062
],
[
-0.4999739449,
0.5373814642,
1.2078908042
],
[
-0.1584254867,
-0.4703525083,
2.2936518871
],
[
0.1837147883,
-0.2247311615,
3.4226062799
],
... | [
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_4885"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3147/MD_2856522130826293646743147.json | null | {"dipole-moment": 1.7666, "electronic-spatial-extent": 1065.6708, "enthalpy": -422.490251, "heat-capacity": 31.923, "homo-energy": -0.24245, "homo-lumo-gap": 0.20888, "internal-energy-298K": -422.491195, "lumo-energy": -0.03357, "polarizability": 76.07, "zpve": 0.155754, "hash": "285652213082629364674314772019471970475... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8822356256951801610370102 | 8822356256951801610370102193599720524322596227419650414171283678689350945838778060730446034320253891745629066493414902518074327338177795073782853797851325 | 2025-04-16T16:09:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.183464 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3851222842727831083519792 | 3851222842727831083519792489515721737130649185650059013209198691352394398422988474632728544059354368396657541104848709358001284888205765062128958834173704 | 10164255380936616801004124892263918809198683645599654210623877664337886397760143801025293375505697211536440322370650480035153210889065152351798981386631952 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3589027724,
-0.509294815,
0.0125718656
],
[
0.2333162293,
-0.0925787255,
-0.0705472344
],
[
-0.3009075201,
0.744631673,
-1.2113668164
],
[
-0.9536734755,
2.0424973827,
-0.7101952341
],
[
-1.5988015219,
2.8352690036,
-1.8388737436
],
... | [
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_0984"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7376/MD_8507762116827932414127376.json | null | {"dipole-moment": 2.8079, "electronic-spatial-extent": 2455.8188, "enthalpy": -422.500683, "heat-capacity": 36.006, "homo-energy": -0.2538, "homo-lumo-gap": 0.22999000000000003, "internal-energy-298K": -422.501628, "lumo-energy": -0.02381, "polarizability": 80.9, "zpve": 0.152487, "hash": "85077621168279324141273768939... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8828494088278107634083773 | 8828494088278107634083773344993646472905980657580906563840249682595767513186871506122289134164504084112887653820165270361504123653379142270552467236781520 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.655627 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9095782762497304366652934 | 9095782762497304366652934368227532737451646712048987056214465065858322868855991606064565175825468691181816666009799964627090068798660541112132683340923148 | 363856779929182159389368962406652903109587235599624034162958772656081110777085500240289323384394884049566403764488429540902951659098942072309585037672069 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6394118263,
1.4582739193,
0.4468672646
],
[
0.2396326537,
0.0756859567,
0.4096987749
],
[
0.5458638941,
-0.3689971566,
-0.9144049002
],
[
-0.3616434378,
0.4150772536,
-1.9001597121
],
[
0.5143192498,
1.6784050118,
-2.1163554366
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0570"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7600/MD_7108493232175020888287600.json | null | {"dipole-moment": 0.6919, "electronic-spatial-extent": 894.3057, "enthalpy": -422.567077, "heat-capacity": 26.47, "homo-energy": -0.24171, "homo-lumo-gap": 0.32638, "internal-energy-298K": -422.568021, "lumo-energy": 0.08467, "polarizability": 72.42, "zpve": 0.161601, "hash": "710849323217502088828760054294866830550453... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8825075627086295064275679 | 8825075627086295064275679851380634945517609299099399371457503517997067114747894336040472849936991960765677125067994853835525632194594892884938183936484259 | 2025-04-16T15:41:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.593304 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1144839231969314181880239 | 11448392319693141818802391353017562800049951604165072096074261633330337841566930931533551334062706080137860905349464700404883406084218989125484576637129250 | 13219553561823273558819355573800179193947174518299312296930752522439928202508185346385380296723430427569041096702002106010392972789965332227708867436273398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0059285263,
0.0014645929,
-0.1878880159
],
[
1.4987193127,
0.0278578682,
-0.0025055776
],
[
1.9021491314,
-0.4271745997,
1.3104153837
],
[
2.7504043744,
0.7261699064,
1.4999690532
],
[
2.2357067618,
1.3735972072,
0.2067102916
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4426"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1130/MD_9608329299416673294271130.json | null | {"dipole-moment": 2.2784, "electronic-spatial-extent": 1101.5557, "enthalpy": -422.486503, "heat-capacity": 31.109, "homo-energy": -0.24359, "homo-lumo-gap": 0.31999, "internal-energy-298K": -422.487447, "lumo-energy": 0.0764, "polarizability": 74.38, "zpve": 0.15606, "hash": "960832929941667329427113026329953631945700... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8833293554367490800990214 | 8833293554367490800990214684264483784085333198289749824544334495982142101289309254161761260292193678696216895171734694707909950054885369514298053888242495 | 2025-04-16T15:45:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.582483 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1121054283345746306828661 | 11210542833457463068286612741933996830800478218133797642776379538528761510814565584050762562574649302615363464045425977493870455754695463800315513828045810 | 526561986205204054945870275745537160304034452496213093697618305454154648436038130747088072059138949625496627485773642854329995302148857200859237192201669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.1662792742,
1.3715836191,
-2.486481395
],
[
-1.7669476889,
0.7784435505,
-1.2148999502
],
[
-0.9220672621,
0.9858750538,
0.0717533682
],
[
-1.6038053405,
-0.0105700057,
1.0629577353
],
[
-1.0827663406,
-1.1159239793,
0.079763237
],
... | [
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_2980"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5321/MD_1163673078972621488795321.json | null | {"dipole-moment": 2.8401, "electronic-spatial-extent": 1057.0508, "enthalpy": -422.559991, "heat-capacity": 32.194, "homo-energy": -0.23857, "homo-lumo-gap": 0.22834000000000002, "internal-energy-298K": -422.560935, "lumo-energy": -0.01023, "polarizability": 74.8, "zpve": 0.157311, "hash": "1163673078972621488795321228... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8830869974649475241190430 | 8830869974649475241190430162908464874128925620747813818726631635270956351292803653344120978932774985344707131793620598702718530236532202753437346841034825 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.947351 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1135546928164156329845995 | 11355469281641563298459957538468734144124755267498855992657641604007105970358538711385538943975741071773055139375225042487174823688293668608529374438814268 | 1616965546112268687186517448178516593795498337575714550120985615085454468218212751955870203481376838554672454004603722127706101998522925696730004211758709 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0356504241,
1.2007048034,
-0.1936445985
],
[
-0.3204077317,
-0.0526790494,
0.35040666
],
[
0.5852089618,
-0.5199073792,
1.3020253584
],
[
1.9387646927,
-1.2132777038,
0.8402269509
],
[
1.6854494771,
-2.2977704696,
1.9502214597
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5796"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0814/MD_1793150616526889673550814.json | null | {"dipole-moment": 1.6188, "electronic-spatial-extent": 1279.5528, "enthalpy": -422.498919, "heat-capacity": 31.084, "homo-energy": -0.22899, "homo-lumo-gap": 0.23388, "internal-energy-298K": -422.499863, "lumo-energy": 0.00489, "polarizability": 79.53, "zpve": 0.156674, "hash": "1793150616526889673550814174767195133454... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8835905898997782930346609 | 8835905898997782930346609700206145108544414481101411823676636903739874237773824207370354105406613738573210145489000633212635092161295857073466041140702728 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.382679 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8006552952882677209563734 | 8006552952882677209563734607848646382469408752563964359372636929147331003245815759761399743020712201279270329915509923232363419920097836275693815110066104 | 6006428304733572299226486236381765859676705509818408706374981370695549934128791659782401975643980005917918564304826181677397243226243782679280837744220268 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2515395525,
-0.2108069344,
-0.2105211956
],
[
1.2677636551,
-0.1050752174,
-0.1360852249
],
[
1.8650460325,
1.3190817627,
0.0026988252
],
[
3.3902330059,
1.0352525643,
-0.0996357873
],
[
3.1885312721,
0.3582096262,
1.253235293
],
[... | [
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_3194"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4559/MD_1231816328971982560934559.json | null | {"dipole-moment": 0.577, "electronic-spatial-extent": 995.8929, "enthalpy": -422.517945, "heat-capacity": 30.711, "homo-energy": -0.24008, "homo-lumo-gap": 0.31843, "internal-energy-298K": -422.518889, "lumo-energy": 0.07835, "polarizability": 73.94, "zpve": 0.157775, "hash": "123181632897198256093455968885561959841975... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8837429730292617704276576 | 883742973029261770427657689059650284887408778803563120537803225215476809982806830044314360191834546801073433850063215816077525386637068532058296117449507 | 2025-04-16T17:10:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.665568 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4154781755230756439823259 | 4154781755230756439823259108077735151029218966169093277608909046072645974974024030775931105531041450207412994046358578748284632868438753691528984206378946 | 7978825831038265810883167554035174916257366508489140295024563781095673500151152706354220288516308425716258292895879975048393178454141779447436832191852988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.592053572,
1.3591943409,
-0.282786143
],
[
1.8631539168,
0.0377331273,
-0.1700620836
],
[
2.2749776614,
-0.7412201595,
0.9911227502
],
[
2.6060990351,
-1.8903518153,
0.189783695
],
[
2.2867396447,
-1.117947079,
-1.0828799903
],
[
... | [
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_4423"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4644/MD_4017068354722500994044644.json | null | {"dipole-moment": 2.7332, "electronic-spatial-extent": 1137.0521, "enthalpy": -422.52426, "heat-capacity": 32.813, "homo-energy": -0.24538, "homo-lumo-gap": 0.21411999999999998, "internal-energy-298K": -422.525204, "lumo-energy": -0.03126, "polarizability": 76.8, "zpve": 0.155184, "hash": "40170683547225009940446441515... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8839031310169560498737586 | 8839031310169560498737586604824793129337560922439231790040963674331784116655944905256939938530237908640699334793081517008841505055049471913233409056134536 | 2025-04-16T17:10:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.361826 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1078966320651463286331561 | 10789663206514632863315613246407391956430619254663879597651745842624348859698866250515758987860860056736499587657814770528811221222948767314085761191078179 | 1150259052080376258750043860414705281624469113890352060472065683039388369656268959438505068899159225927120913506458128529726738522807713602520450317776664 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2096093903,
-0.2363415306,
-0.8565860742
],
[
1.5271036828,
0.0197931653,
-0.1757383587
],
[
2.6792296248,
-1.0066169097,
-0.2422295284
],
[
3.6323086291,
-0.0106406133,
0.4342993379
],
[
3.6850123239,
0.9771017462,
-0.6099751512
],
... | [
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_2225"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2741/MD_6397784935485842451332741.json | null | {"dipole-moment": 0.2689, "electronic-spatial-extent": 883.3316, "enthalpy": -422.555719, "heat-capacity": 28.115, "homo-energy": -0.23283, "homo-lumo-gap": 0.32634, "internal-energy-298K": -422.556664, "lumo-energy": 0.09351, "polarizability": 73.17, "zpve": 0.159812, "hash": "63977849354858424513327414732805829374638... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2225349120191996696241114 | 2225349120191996696241114049252526119829408292882729200266093158572069532758017552452282542732969149812300230434411163691444824592206479724666261514259192 | 2025-04-16T21:57:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.10593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8859328147889714441886198 | 8859328147889714441886198624497914639376032497294136779197696896509225786832689628636202057979845928576238351076474670957922350516047949127238693004581009 | 11794670395698430193346633434962405137446102889382853060443791555888756691133877467975855661123811511789673668076909264344465451532012858335003954448627095 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3117659948,
-1.8998513125,
2.8487666536
],
[
-1.1503344871,
-1.7128249883,
1.6076717047
],
[
-1.6867831057,
-2.5908837056,
0.9837113773
],
[
-1.2206651822,
-0.397112972,
1.2820342459
],
[
-1.9699804944,
-0.0509732467,
0.1420882544
],... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1153"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6583/MD_5310911661064296742186583.json | null | {"dipole-moment": 1.5652, "electronic-spatial-extent": 1231.9071, "enthalpy": -422.540843, "heat-capacity": 31.575, "homo-energy": -0.26622, "homo-lumo-gap": 0.27987, "internal-energy-298K": -422.541788, "lumo-energy": 0.01365, "polarizability": 76.57, "zpve": 0.156382, "hash": "5310911661064296742186583115954166565343... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2225422666869378548308634 | 2225422666869378548308634971428926826141413775095697363859581629475084957065506311167382300854216245407779780297111350637925642404407267142128410536634013 | 2025-04-17T18:16:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.059163 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9687545353038933934503638 | 96875453530389339345036388833965279470602717961129910917182755826431019197205581629781343714978987274978886763016510233855493385654764236251734438861241 | 11682598480840445660283374011541360089562502304370590820683193522045475384016128323067990636333736800665167421969070125201170855479260134460015752567639604 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6027655642,
-0.0293304812,
-0.0584881562
],
[
0.1478449287,
-0.0203485102,
-0.0578807952
],
[
-1.0562575384,
0.0020882874,
-0.0513393875
],
[
-2.5093843289,
0.0011280831,
-0.0647613647
],
[
-3.089472719,
0.9244484654,
-1.1465131052
],... | [
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_4924"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8992/MD_1041926478077648321488992.json | null | {"dipole-moment": 2.4354, "electronic-spatial-extent": 1409.6486, "enthalpy": -422.497877, "heat-capacity": 35.115, "homo-energy": -0.24481, "homo-lumo-gap": 0.27162, "internal-energy-298K": -422.498821, "lumo-energy": 0.02681, "polarizability": 81.1, "zpve": 0.154848, "hash": "10419264780776483214889921957810228010935... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2237805764948596763580067 | 2237805764948596763580067774726956588064211720735510307366898606123832014004259749897745613432607192657342970845070981237843955402571467076068490677918449 | 2025-04-16T18:44:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.776817 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1339468244249998279852262 | 13394682442499982798522629709943476832043959145402504639281763435381258389716711297155366293139969096625468263832288685613158725098636643775545951468303879 | 7105195393479686377141854612145946715786486869394521561650393744221936270929816246407126483879472806654360491830958362106806154216499550657334032199466193 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5834890859,
0.8025336487,
-0.161193088
],
[
-1.8667861162,
0.3535819393,
0.2288692031
],
[
-2.993019903,
0.5100036847,
-0.8502228826
],
[
-3.0581681844,
-1.0348124671,
-1.022300862
],
[
-4.1481596944,
-1.6806986838,
-0.3295800758
],
... | [
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_4255"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8882/MD_3720511935747468616028882.json | null | {"dipole-moment": 1.1068, "electronic-spatial-extent": 1051.2375, "enthalpy": -422.494425, "heat-capacity": 30.789, "homo-energy": -0.23751, "homo-lumo-gap": 0.28429, "internal-energy-298K": -422.495369, "lumo-energy": 0.04678, "polarizability": 74.58, "zpve": 0.157274, "hash": "3720511935747468616028882982634445663936... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2234559515883596435130999 | 2234559515883596435130999479206081434683690508851831400884472999634746970242519741813580724890628377998708299370697337347249754857461692306966391883566088 | 2025-04-16T17:07:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.292636 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1736636412749139655616384 | 173663641274913965561638401973764671945019498530827025342528309512299480393303530380119734210740773606597562994987681742937660183280406960066257352980573 | 12933410660447760869376610990077517470828910379847221200455904311499383977665540533675376433865522600433619125951972369634362321657142670983795597510643638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0154437323,
-0.2594861235,
-0.1325920949
],
[
1.4829175012,
-0.2042513271,
-0.0443043627
],
[
2.4280607744,
-0.2670861863,
-1.2743734842
],
[
3.2785795392,
0.5654990752,
-0.3038024867
],
[
2.0433896601,
1.1378651247,
0.2365365006
],
... | [
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_1800"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0761/MD_1328456641098742932480761.json | null | {"dipole-moment": 1.5381, "electronic-spatial-extent": 965.3408, "enthalpy": -422.515073, "heat-capacity": 29.329, "homo-energy": -0.24172, "homo-lumo-gap": 0.31164, "internal-energy-298K": -422.516017, "lumo-energy": 0.06992, "polarizability": 73.32, "zpve": 0.158352, "hash": "13284566410987429324807613186234229347148... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8843152690518024625409812 | 88431526905180246254098125826084642060929349440300993275060500251519193885514781566304010515277268284794750683163669077598813788613322072473458483489081 | 2025-04-16T18:54:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.771946 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3166380568620833161966079 | 3166380568620833161966079401139588841818823677924965559144903677992433016966269465795045263219737605506245877033005550164766658452737363463243973638165733 | 3131660679792267934560690708001184867807198909162676653359616298479520833535115443062469094758479070914030885983349754928967693306435983544070008594574357 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.5194106117,
-1.2619574687,
-0.625928832
],
[
3.0991787988,
-1.2760317001,
-0.5573294129
],
[
2.5812314568,
0.0561512209,
0.0351522129
],
[
1.1702461665,
0.0649818556,
0.3961702602
],
[
0.0175646444,
0.0731532099,
0.7343552041
],
[
... | [
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_1357"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7899/MD_9118006010125749415557899.json | null | {"dipole-moment": 1.7274, "electronic-spatial-extent": 1318.8296, "enthalpy": -422.488557, "heat-capacity": 35.044, "homo-energy": -0.24079, "homo-lumo-gap": 0.29419, "internal-energy-298K": -422.489501, "lumo-energy": 0.0534, "polarizability": 76.7, "zpve": 0.154481, "hash": "911800601012574941555789980078016209359545... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8843621316921015276387074 | 8843621316921015276387074496654090861148492818780899065352457976746801187970481470908653005079714093021299241385607088618395642096103600276669559394560002 | 2025-04-16T16:32:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.027888 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7705970240569528343452806 | 7705970240569528343452806744736695930571228310416971859281053846658873561228103109725649854813736236169155321570311495087749909822451816498586927371945022 | 3348674538201406117320170120796930001614158979236369009594601561186580142536168514949445716664835156355467823892181249302133568776481228303308312481398898 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6010566376,
-0.7974107449,
-0.687412812
],
[
0.8611190618,
0.2789009142,
0.1276303969
],
[
1.5413482048,
1.6145841077,
0.0991361063
],
[
1.0974349808,
2.7609561504,
-0.4276315726
],
[
2.0541957899,
3.9278390131,
-0.2237957062
],
[
... | [
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_5332"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3909/MD_5667233478874518603403909.json | null | {"dipole-moment": 2.482, "electronic-spatial-extent": 1281.1176, "enthalpy": -422.538235, "heat-capacity": 32.549, "homo-energy": -0.24362, "homo-lumo-gap": 0.2374, "internal-energy-298K": -422.539179, "lumo-energy": -0.00622, "polarizability": 76.87, "zpve": 0.156795, "hash": "56672334788745186034039092472814296295803... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8845764659750789337479240 | 8845764659750789337479240343147518961566426198296990820009466845381685136958034722141729876026620905691794716956668970876162608600097587122768856931270066 | 2025-04-16T22:03:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.96571 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9158823185582481584287164 | 9158823185582481584287164312083209559849948662154534279654599143519552703157246542109552071350700505010549773436130159734963385512858440199425426746067579 | 2924640544537019208534188158684143507901124684739672984750508287631445712186307546387257971442144827866885080867705083786050210148138430551404740011121946 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2757963466,
-0.5960669139,
-0.5759843974
],
[
-0.0251095578,
0.759820181,
-0.2794911618
],
[
-0.450772505,
1.0942985097,
1.1571231901
],
[
0.0376539465,
2.4402113502,
1.7758331441
],
[
-0.8987699482,
3.0358443995,
2.8514994939
],
[... | [
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_5603"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5073/MD_2343368542819972010445073.json | null | {"dipole-moment": 3.6542, "electronic-spatial-extent": 1208.0803, "enthalpy": -422.536407, "heat-capacity": 31.498, "homo-energy": -0.24471, "homo-lumo-gap": 0.21533000000000002, "internal-energy-298K": -422.537351, "lumo-energy": -0.02938, "polarizability": 75.75, "zpve": 0.157384, "hash": "234336854281997201044507378... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8845177647008072768968463 | 8845177647008072768968463633918308870236656598389897616545064521895408128488133236582013422139478564913341379683680882699636837231181801749515741456439127 | 2025-04-16T21:22:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.591381 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4164572913854584383845756 | 4164572913854584383845756028690447706934467508594533714092572353514387013458261266242489827665841832154993306361848478327203672765729837939254933655062803 | 13113301967766433289496593272352226898197385390588304729164733490640816457823310572820279300149583806797002323064088880184388371013126794067209252700825854 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4172133494,
0.8290564451,
0.6270934374
],
[
-1.0839706269,
1.2067217169,
0.8311870039
],
[
-0.0335622431,
0.6205919222,
-0.1427992923
],
[
0.9964281326,
0.8511174143,
1.0062581946
],
[
-0.2264731305,
0.4688849776,
1.9002124296
],
[... | [
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_3041"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6472/MD_2687424461342062961226472.json | null | {"dipole-moment": 2.0611, "electronic-spatial-extent": 1034.2019, "enthalpy": -422.560342, "heat-capacity": 31.243, "homo-energy": -0.25027, "homo-lumo-gap": 0.22269, "internal-energy-298K": -422.561286, "lumo-energy": -0.02758, "polarizability": 75.39, "zpve": 0.157903, "hash": "268742446134206296122647285829863416611... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2242336789458055415723954 | 2242336789458055415723954075845672927463992552348117712506179109381334833596078193335085181247531636659702964335074977746150271906863703670055554923400460 | 2025-04-16T18:07:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.618375 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7047345930248529167061333 | 7047345930248529167061333077866767578171521695639380090170824389095650017937475521758154532883317316703947848863658670321182682582624449072170093344961954 | 5207039966637760938975040044768027822271257610364701250717147675867568285764283895112524108253148347012090266167796344170650873468030284405622062738208296 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2346852669,
-1.5446974393,
0.8730967771
],
[
-2.2537107357,
-0.8126525493,
-0.0267637529
],
[
-2.2052792966,
-1.2670915578,
-1.5061815042
],
[
-0.7946245174,
-1.570820234,
-1.4220881066
],
[
-0.7564542155,
-1.2315423385,
-0.0133618538
... | [
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_2338"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8640/MD_1898481144353085037478640.json | null | {"dipole-moment": 3.8972, "electronic-spatial-extent": 1061.4529, "enthalpy": -422.561205, "heat-capacity": 31.305, "homo-energy": -0.2312, "homo-lumo-gap": 0.20067, "internal-energy-298K": -422.562149, "lumo-energy": -0.03053, "polarizability": 74.51, "zpve": 0.15716, "hash": "18984811443530850374786401552149466590947... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2248724653719650080292622 | 2248724653719650080292622084118726455521429213523059729980094125042449831603942856808566313932205534405147864658877305725321381319570513925512693410826566 | 2025-04-16T16:30:10 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.439922 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8109935697864476714115112 | 8109935697864476714115112968190271531384108274810311608247690281990186260469178911649874722687257079995641678304572812834387476094733680946620817363847 | 8230061649707885090636416173429287812498499363245133809151173355313723309176262916458021089772102646849948789139634162652323064388020224798695885851054628 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0790733847,
-0.4553146204,
0.6619421596
],
[
1.0604061939,
-0.0079897752,
-0.4077759234
],
[
1.3549150982,
1.3631179362,
-0.2022164515
],
[
2.2240501466,
1.9048251118,
-1.1585002746
],
[
2.6912012678,
3.326175477,
-0.8311652392
],
[... | [
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_6008"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2046/MD_2295116459220836549152046.json | null | {"dipole-moment": 2.3252, "electronic-spatial-extent": 1399.8361, "enthalpy": -422.443649, "heat-capacity": 30.645, "homo-energy": -0.23049, "homo-lumo-gap": 0.3109, "internal-energy-298K": -422.444594, "lumo-energy": 0.08041, "polarizability": 75.89, "zpve": 0.155686, "hash": "22951164592208365491520461541922818358521... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2257160893405277169465335 | 2257160893405277169465335739233332532207363406280640858704643577067217560718330570348863848723279179459103725565600079118358372102800291730535480780525819 | 2025-04-16T18:59:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.027325 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3110869599722405038291101 | 3110869599722405038291101546692346871832421508673461736871689431079373981592238317477119227093126426529153801616211821226767648623676237590432135575812074 | 8584634622802782001700130919233168406070686024359885297703207370865958434300704425613955415998210028980444078066226593285845831992914783015928004533113141 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3333393244,
0.0062944612,
-0.2379429601
],
[
-0.0544675376,
0.1878728324,
-0.0357297469
],
[
-0.4408347685,
0.6663724159,
1.2496022232
],
[
-0.0271290123,
2.160163598,
1.4752476345
],
[
-1.3728553086,
2.8777274403,
1.6713409265
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4940"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3125/MD_1857901765591538423203125.json | null | {"dipole-moment": 2.1506, "electronic-spatial-extent": 1160.2686, "enthalpy": -422.499733, "heat-capacity": 34.113, "homo-energy": -0.25187, "homo-lumo-gap": 0.28469999999999995, "internal-energy-298K": -422.500678, "lumo-energy": 0.03283, "polarizability": 77.13, "zpve": 0.155359, "hash": "1857901765591538423203125427... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2260195622124419297219179 | 2260195622124419297219179731914994211097834570090425221945532863613043370559480310877850001104403380478294032267683794044048432138329720676053299979760240 | 2025-04-16T16:25:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.828447 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7982502976730744583839959 | 798250297673074458383995976510813010854736974503646619313536628288974335003784852224309155160246311092306424268062033799017144564715778980519907596803314 | 1869956175234936666815715506896545331444078419940870956877216842958707287389002295494913288787839139645770294844996427427560102430136076322132560091685314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.0109835077,
-1.0592105921,
-1.8752218133
],
[
-2.5070750884,
-0.7926651258,
-1.7892101606
],
[
-2.0868667557,
-1.2444379257,
-0.5083831534
],
[
-0.693235217,
-1.2967006706,
-0.3231999649
],
[
-0.060865294,
0.0428869677,
0.0761036614
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4367"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7366/MD_6723248191461328847557366.json | null | {"dipole-moment": 2.5816, "electronic-spatial-extent": 1200.2613, "enthalpy": -422.567795, "heat-capacity": 32.449, "homo-energy": -0.23162, "homo-lumo-gap": 0.21649, "internal-energy-298K": -422.568739, "lumo-energy": -0.01513, "polarizability": 78.16, "zpve": 0.156669, "hash": "672324819146132884755736624868938226951... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2244469219085474102681511 | 2244469219085474102681511893569426908104311032333072275375626446106104589667978346165383772918619337717435865999244921112834841497732239140096848643765393 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.398026 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7283385190960910223783023 | 7283385190960910223783023508466648516861979290531573553969485663578473597072105697242188944525870501952326866155697469594436756355982190096329616273455525 | 7967254334143748205624572947092970441979599277738806579216109858436696784466349586055718213839143715139463043629549769365101376600858535410990589398537452 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3083686421,
1.7076287095,
1.1307311861
],
[
2.1640921716,
0.7506295585,
0.3377204221
],
[
2.5166217018,
1.022209012,
-1.1161538704
],
[
3.5898791843,
1.0090748331,
-0.0572732162
],
[
4.3744153212,
-0.1627608691,
0.0182091748
],
[
... | [
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_2034"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8191/MD_1017933273392968358438191.json | null | {"dipole-moment": 0.7973, "electronic-spatial-extent": 996.0179, "enthalpy": -422.517366, "heat-capacity": 30.211, "homo-energy": -0.23323, "homo-lumo-gap": 0.30651, "internal-energy-298K": -422.51831, "lumo-energy": 0.07328, "polarizability": 74.05, "zpve": 0.157566, "hash": "101793327339296835843819141468061257265076... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2250336431922251163165606 | 225033643192225116316560614835161497561036962382741166463442696022579718853862905731175914580796865240727634783322281996995107931741471337453478249197246 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.038283 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1492065445721245680479651 | 1492065445721245680479651468756861331092870705976892030709495874920782658945027445208169747874460639475765667202125557666669509371264419101877553675707618 | 13275713038272171912018364453432391789990222329759435671544832312775598638624204764254260623033615915115058397689644442365238507091639716434169471242020855 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1323893059,
0.6153322918,
-0.8054977699
],
[
-0.1453016905,
0.0087792693,
-0.3080719961
],
[
-0.2979392295,
-1.2593558188,
0.0865189911
],
[
-1.6670050614,
-1.6599597984,
0.5884450164
],
[
-2.7402048048,
-1.2466369245,
-0.4495472342
]... | [
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_2987"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3072/MD_7442842709376020833023072.json | null | {"dipole-moment": 2.1387, "electronic-spatial-extent": 1045.8809, "enthalpy": -422.540663, "heat-capacity": 31.7, "homo-energy": -0.23035, "homo-lumo-gap": 0.23065, "internal-energy-298K": -422.541607, "lumo-energy": 0.0003, "polarizability": 75.93, "zpve": 0.157707, "hash": "7442842709376020833023072412091135904993874... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2245956580331436821122494 | 2245956580331436821122494625727660279681880215257412170425496750317471839108622137599891336299984712960037301054243278179686293725370256577159299399222894 | 2025-04-16T19:49:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.917655 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1338659680530444491259684 | 1338659680530444491259684490033261253233045734715309801747709242535514858146846432134597646666976067744842208405555441375874610697036116852110982974210914 | 4098946917035880569119274288302386232839212384428548891447422583515718702255734266204702182724379566721271599481505759663360794826738049454905319209705949 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0291433654,
1.5209294537,
-0.145613006
],
[
0.0565796298,
0.111262899,
-0.0410407325
],
[
0.7310454567,
-0.4913055265,
-1.2878034845
],
[
0.0162936063,
-0.1443446405,
-2.6178407039
],
[
-1.484594101,
-0.0166267916,
-2.4983816028
],
... | [
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_4539"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5306/MD_2679007521402982807765306.json | null | {"dipole-moment": 1.7171, "electronic-spatial-extent": 1024.6528, "enthalpy": -422.536804, "heat-capacity": 30.506, "homo-energy": -0.24073, "homo-lumo-gap": 0.25451, "internal-energy-298K": -422.537748, "lumo-energy": 0.01378, "polarizability": 76.98, "zpve": 0.158775, "hash": "2679007521402982807765306012393991579348... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2246764112878765099685616 | 2246764112878765099685616796580322628166612007628135086005692019624529295377997741667659013829375619116348845336047301902838929347172323105851631255481253 | 2025-04-16T16:50:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.961919 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1101465072463903319222246 | 11014650724639033192222463134365748861609791082723446874507499706635662694205879284709957595951338749267895336741963772934863185237270680141714790679708951 | 11172734347653569820114870209063860236174608746018858119300516180706919284697611892798154868348618920348077761819412708963436725592275660251485974296436182 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6185739794,
-1.4306975917,
-2.6083453044
],
[
-1.519486968,
-1.5252143912,
-1.3856217209
],
[
-2.6664828888,
-0.4765832857,
-1.2087412734
],
[
-2.1171598198,
-0.1139335188,
0.1915290994
],
[
-3.0130090169,
0.0270018792,
1.3885664115
... | [
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_3825"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8572/MD_8343378905181444093198572.json | null | {"dipole-moment": 4.2826, "electronic-spatial-extent": 1097.4876, "enthalpy": -422.573083, "heat-capacity": 32.631, "homo-energy": -0.26529, "homo-lumo-gap": 0.27576, "internal-energy-298K": -422.574028, "lumo-energy": 0.01047, "polarizability": 75.06, "zpve": 0.156115, "hash": "8343378905181444093198572484353624150139... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8840081850586468332732193 | 8840081850586468332732193287840881369699859788465714798857783322001944935297098663556430774281063692322495184392789371106133816021437661261498422953418034 | 2025-04-16T15:18:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.035942 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1053198040741865772006153 | 10531980407418657720061536517759952641784665025291473260329094891211806275248388242314354166923279028983187933224259737738884304069297836489132632090340132 | 5715384194096875576054445549660297244007536119406784439940126519662501017962178437597776434052483135742321368587694957614497502547335449892536169702078165 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9615254443,
-1.9957099984,
1.1096338903
],
[
-1.0290083552,
-1.0006243251,
-0.0459813285
],
[
-2.1716599479,
0.0362995868,
-0.0038759907
],
[
-2.0235237752,
0.9978157437,
-1.1247026009
],
[
-3.1026225079,
2.0331055906,
-1.3637509971
... | [
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_5440"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7751/MD_5468129029761821440937751.json | null | {"dipole-moment": 2.6265, "electronic-spatial-extent": 1421.0414, "enthalpy": -422.537497, "heat-capacity": 33.652, "homo-energy": -0.24096, "homo-lumo-gap": 0.22887000000000002, "internal-energy-298K": -422.538441, "lumo-energy": -0.01209, "polarizability": 77.21, "zpve": 0.155721, "hash": "546812902976182144093775149... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8857244600702422660242660 | 8857244600702422660242660541531742558397640763308248111031781579828608487065015537569322142890691855442632310289714689330623392087597367456917931221055115 | 2025-04-16T19:05:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.932748 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6436970575141932595759759 | 6436970575141932595759759322702173033206729369929264156719685704799626097651360573052741980539375539040734356624577990026613757826116830594315784482528362 | 10573995780406348324292556951698143027120083841524401671146616392771193909474568876044337834957879935844765388118727025754586055873956846886182430716922969 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9771722648,
-0.4736940804,
1.7526925213
],
[
1.8521502558,
-0.1284377656,
0.2585513989
],
[
2.1117929922,
1.3267291354,
-0.0398079379
],
[
3.2416879038,
1.7938538006,
-0.5931856931
],
[
3.46243591,
3.2428047418,
-0.9154373331
],
[
... | [
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_5393"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8366/MD_1171457401082630483928366.json | null | {"dipole-moment": 2.9617, "electronic-spatial-extent": 1245.9, "enthalpy": -422.571, "heat-capacity": 32.46, "homo-energy": -0.23417, "homo-lumo-gap": 0.18045, "internal-energy-298K": -422.571944, "lumo-energy": -0.05372, "polarizability": 79.42, "zpve": 0.156837, "hash": "1171457401082630483928366527766258143224935960... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8872096701673395544323600 | 8872096701673395544323600658767105116418789106079245685536963740936161580819705756815823160832178958347707726725437721973729249364239802549453208955607997 | 2025-04-16T16:56:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.631083 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9891527360344798388593845 | 9891527360344798388593845308006149230457569336790176702712520521867857231863610838737248197309093371777848976599422894557553599102997514079461854869185426 | 10729090081460335567372688310843163892190391489053484704840076046863762324648391440815328897874303828832126447625009842579538720410136845894511200982597147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4025134993,
-0.2616988916,
0.0495195216
],
[
0.0144632726,
-0.0320288586,
0.063233201
],
[
-0.4127606128,
0.6768127967,
1.204300822
],
[
-1.9297637382,
0.8606743691,
1.1056770112
],
[
-2.5045780411,
1.5830346065,
2.2730347281
],
[
... | [
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_0072"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2207/MD_9484719227257725217752207.json | null | {"dipole-moment": 0.9755, "electronic-spatial-extent": 1714.4147, "enthalpy": -422.558244, "heat-capacity": 32.134, "homo-energy": -0.21598, "homo-lumo-gap": 0.2359, "internal-energy-298K": -422.559189, "lumo-energy": 0.01992, "polarizability": 79.57, "zpve": 0.156773, "hash": "94847192272577252177522071083882303061342... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8867078795832596406824594 | 88670787958325964068245940410521469677066316962010611427553736444622849108795041141518751619026029049323464821561235024418664790961672962720855015393181 | 2025-04-16T17:26:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.652044 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1067134015774150659268190 | 10671340157741506592681901885981013631812771308658347196926435597417290960507665890718679585308723163322390043628817645162934240715122514528779406336133229 | 6864289199572650718558070216800960685554016504561585399503539043323796828266064285193150247574878352928389947904935469832161287723987003476692835942353145 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8099476295,
-0.7344838596,
2.4391575907
],
[
3.1299586532,
-1.0148049759,
1.0898465408
],
[
2.4679047543,
0.0210136157,
0.1443043069
],
[
1.0281023227,
0.1079117661,
0.3582968896
],
[
-0.1498833154,
0.1452310481,
0.6016001465
],
[
... | [
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_1607"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2020/MD_1087381800188657344482020.json | null | {"dipole-moment": 0.8488, "electronic-spatial-extent": 1219.4124, "enthalpy": -422.523408, "heat-capacity": 34.172, "homo-energy": -0.24878, "homo-lumo-gap": 0.28459, "internal-energy-298K": -422.524352, "lumo-energy": 0.03581, "polarizability": 76.47, "zpve": 0.155965, "hash": "1087381800188657344482020305864085506190... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8878946397473671377656269 | 8878946397473671377656269191342979690643356672532806179207856708221258259289609700433286132388948202468753500138934967568578901290978005437081770277031534 | 2025-04-16T17:29:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.834224 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1232894746244079643205052 | 12328947462440796432050529377554515725305513559910151452905267532350145732346407161612733347243998900217570406316826611879551019728508681285665621569592875 | 4269706281224450992775474546530236134804192822590963188411276470911028625049543274709261212320458992426848515703129088589112023745102647897380534372111589 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5968565724,
0.2623999672,
-0.0990392855
],
[
0.2007031191,
0.0778497444,
-0.0467346813
],
[
-0.3758182412,
0.4437784879,
1.179853752
],
[
-1.8876406651,
0.3337884544,
1.1053465645
],
[
-2.3750575896,
0.0694233708,
2.5322635122
],
[
... | [
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_5465"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7765/MD_3126672496636677170517765.json | null | {"dipole-moment": 1.8655, "electronic-spatial-extent": 1038.4874, "enthalpy": -422.534029, "heat-capacity": 28.926, "homo-energy": -0.22943, "homo-lumo-gap": 0.31658, "internal-energy-298K": -422.534973, "lumo-energy": 0.08715, "polarizability": 73.69, "zpve": 0.158857, "hash": "3126672496636677170517765728922278251878... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8888623633316033952773737 | 8888623633316033952773737460922242379355839373066390533407383203480878731864874411154242639989547740170622221973804496173049694534819556223592943560315448 | 2025-04-16T20:37:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.215529 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7346537729171708096302925 | 7346537729171708096302925505088699526826041652296379349507729990257287778360247887608272832332466065213145913363579809211749822299013041424310620848970241 | 2282827901195477728568351727199522076437275382127621871579379669961899599660689527892806500836652125928610340237826181942839168794705028059502201379360202 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2502007373,
0.9831508174,
-2.2551031799
],
[
-0.2569640006,
2.0195209399,
-1.2894659216
],
[
-0.1530131547,
1.4943655017,
0.1448381601
],
[
-0.094070778,
2.6155232596,
1.1985951548
],
[
1.2142677893,
3.4385613069,
1.2020671009
],
[... | [
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_6038"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2029/MD_1090487617334562247602029.json | null | {"dipole-moment": 4.1918, "electronic-spatial-extent": 1594.8497, "enthalpy": -422.580335, "heat-capacity": 32.856, "homo-energy": -0.23878, "homo-lumo-gap": 0.19283, "internal-energy-298K": -422.581279, "lumo-energy": -0.04595, "polarizability": 79.09, "zpve": 0.156828, "hash": "109048761733456224760202943886462978442... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8886333610196238238103755 | 8886333610196238238103755395302469361634904803079382575025163560415968919071957977587881226523747894474033639111538589850996028603099631539906124032725589 | 2025-04-16T15:45:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.262296 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3926974911108139439079599 | 3926974911108139439079599935238616331727678217579798553883430043256604019093279208131131695577453985492597742476883004914831768209276964991622834131219346 | 495634306883760869227480287307381019103373036531782658286693815301902454932175246710100814200192085382439112276273820981053553600588481256628842292323026 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1598112132,
1.3085629525,
-0.1368085751
],
[
0.2299651882,
-0.10403261,
-0.0566123154
],
[
0.6191904967,
-0.5760467496,
1.199943199
],
[
1.9852129903,
-0.2298967979,
1.4950589347
],
[
2.709264033,
-1.4165373764,
1.7425008666
],
[
... | [
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_5793"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6733/MD_1182540543394822419476733.json | null | {"dipole-moment": 0.8932, "electronic-spatial-extent": 1221.9369, "enthalpy": -422.510864, "heat-capacity": 31.015, "homo-energy": -0.23855, "homo-lumo-gap": 0.24265, "internal-energy-298K": -422.511808, "lumo-energy": 0.0041, "polarizability": 79.44, "zpve": 0.157022, "hash": "11825405433948224194767330871624258319966... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8881007187431933696528088 | 8881007187431933696528088333234813749151005389599458265153917689461094388077889009572146743388344145974154645876216138675362950170075314207894065617836352 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.82841 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6180970042292339721792263 | 6180970042292339721792263664533082734423196600701636678454172410466705098171869494091971710095530521356925280163497205709373688964112831587885654894432005 | 7052291545009223921717139094687387817610195342437926164343270363586044119534885838416925357763439429650533020232173949137915448338609114835380926378240297 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3429567225,
0.3602462303,
0.1581956419
],
[
1.0795529092,
-0.8729649241,
-0.3274580068
],
[
2.4433778445,
-0.5607882836,
-0.7201050247
],
[
2.9946621168,
-1.4323922877,
0.2801950582
],
[
3.2531956686,
-2.8430198728,
-0.2184454644
],
... | [
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_2804"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7307/MD_9911044473229372015907307.json | null | {"dipole-moment": 1.2667, "electronic-spatial-extent": 1287.6953, "enthalpy": -422.495444, "heat-capacity": 31.899, "homo-energy": -0.23274, "homo-lumo-gap": 0.30335, "internal-energy-298K": -422.496388, "lumo-energy": 0.07061, "polarizability": 75.41, "zpve": 0.156342, "hash": "9911044473229372015907307940158921208418... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8877439856954806440415264 | 8877439856954806440415264924525202587288893683093460462416460769835689131707390463968431141976973271339742393503740012420580953774924592249792456860272155 | 2025-04-16T15:44:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.24664 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5808233701431774357218565 | 5808233701431774357218565400153272872460326094040511034164968461495919985292737032855010328203648856138398519539671557911352492887292530732749448457882596 | 8621060647150689096983107633414227259308301807824332923337035930084287250660587889837697820213522646070522591280134148239979644333448169805273817733612564 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.2453402591,
-2.2534474724,
-0.6210535022
],
[
1.7365162766,
-2.4444893359,
-0.417049344
],
[
1.4363911169,
-3.6427335284,
0.4922323508
],
[
1.1321792296,
-1.1570392862,
0.132426429
],
[
-0.3027962748,
-1.3183994864,
0.183736158
],
[... | [
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_1321"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1108/MD_1139400575581234737931108.json | null | {"dipole-moment": 2.1112, "electronic-spatial-extent": 1690.2874, "enthalpy": -422.5414, "heat-capacity": 36.727, "homo-energy": -0.27761, "homo-lumo-gap": 0.2378, "internal-energy-298K": -422.542344, "lumo-energy": -0.03981, "polarizability": 80.44, "zpve": 0.153336, "hash": "113940057558123473793110832774928373737892... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8896018586388531500311421 | 8896018586388531500311421165426110743167434369926712570333944624065292369436623359744407473477814714954328950447830887622119631873278878653685659608506526 | 2025-04-16T16:07:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.738504 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7116962886258364667859063 | 7116962886258364667859063575352651206771237208272710842908302705045406669748768853368365541819225716374712919319692348294493156358820195424779860123181735 | 13040762378586368616860706382824692394468556177422392070960385779510051538414765614942730484584313821730043183714322498425915775026940569069301516165939973 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0133154309,
0.0995544076,
0.3645612104
],
[
1.2955250144,
-0.5276183836,
-0.1508798075
],
[
2.2151452098,
-0.766755746,
0.9205132595
],
[
1.2329369761,
-1.6513181485,
-1.2125700352
],
[
1.0874876525,
-0.6296984413,
-2.3889739393
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1415"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8558/MD_8259548080715068949818558.json | null | {"dipole-moment": 2.5546, "electronic-spatial-extent": 1027.4127, "enthalpy": -422.493267, "heat-capacity": 33.005, "homo-energy": -0.24053, "homo-lumo-gap": 0.30723, "internal-energy-298K": -422.494211, "lumo-energy": 0.0667, "polarizability": 75.45, "zpve": 0.155844, "hash": "82595480807150689498185585423768892858180... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8883317715963247583068528 | 8883317715963247583068528265390440536269712669616058735172151525957599371501832799440551726016956521329260379120805581283912318388546007763478596607278458 | 2025-04-16T20:46:05 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.860882 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1317972105645019909508864 | 13179721056450199095088645820493595448899968093399579902680322585004906751982007301577134301354191388105427382235876547232484256353597030044233725554018345 | 3093404077377697325905850592371925825352383720788137205192433557015369500422900228956406818290270797203988559081794885354364224694646264832082499963558684 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8901337836,
-0.372212431,
1.1231752305
],
[
0.4708209786,
0.2468816154,
0.9012905867
],
[
0.7190110069,
1.2230405298,
-0.1645918877
],
[
1.1504978278,
-0.1325209989,
-0.3003412504
],
[
-0.7864619927,
-1.7790904732,
1.6409544263
],
... | [
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_0097"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8919/MD_3325692842251538247298919.json | null | {"dipole-moment": 1.777, "electronic-spatial-extent": 1272.9895, "enthalpy": -422.459298, "heat-capacity": 30.596, "homo-energy": -0.23426, "homo-lumo-gap": 0.32231, "internal-energy-298K": -422.460242, "lumo-energy": 0.08805, "polarizability": 76.01, "zpve": 0.156286, "hash": "33256928422515382472989192838246677173565... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8890071179234427111015863 | 8890071179234427111015863384568700292993146338359481545567456418951636986056746056801099053396828754549956026481167787781436553667915328443310801054292406 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.127046 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1550704692204359878482784 | 1550704692204359878482784793909821659036223429788695760047215413842817173215015628515715774444002916126158045410230166187076290547257273020512336062213705 | 249860285344657123735292861266417039035989552572971379563037740513378487462231507737673471961615675945275229734938801094275834102204793189955720019596937 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5728770363,
0.1174656382,
0.5758086759
],
[
-0.7500104072,
0.5024198047,
0.8910488069
],
[
-1.0094028494,
0.8721512919,
2.3819774704
],
[
-2.4843315883,
1.3022241705,
2.3042091189
],
[
-2.3283669097,
2.3993920114,
1.1978221143
],
[
... | [
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_3295"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2541/MD_3073859206828603229952541.json | null | {"dipole-moment": 2.1063, "electronic-spatial-extent": 967.7354, "enthalpy": -422.546662, "heat-capacity": 28.311, "homo-energy": -0.23277, "homo-lumo-gap": 0.30793000000000004, "internal-energy-298K": -422.547606, "lumo-energy": 0.07516, "polarizability": 73.32, "zpve": 0.160378, "hash": "30738592068286032299525410567... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8887816561001656614579172 | 8887816561001656614579172791708110045851607803525585461074332972594981763471131972434957324762569630257128455118150708908500629726512478587492063947211122 | 2025-04-16T19:01:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.265597 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7584803232372579636530495 | 7584803232372579636530495529047648683267342014154265447650678593228438756556002104568854026046599703934708701886342264708138703199678007473353020062302013 | 12348833571834860678339203454598530364064337078880709757469222507355407484963624999503691669058295982066379999835384925623617462816063564402549602005938599 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2658251146,
0.1444645757,
0.0780357049
],
[
1.202359086,
-0.092038506,
-0.2077314819
],
[
2.0420698519,
-0.6533484563,
0.9359072714
],
[
3.5299322505,
-0.8963246518,
0.5078098615
],
[
4.4738518469,
-1.872780459,
1.1265281742
],
[
... | [
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_2827"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8104/MD_3671324842582959823148104.json | null | {"dipole-moment": 2.6516, "electronic-spatial-extent": 1155.8035, "enthalpy": -422.473845, "heat-capacity": 34.703, "homo-energy": -0.21907, "homo-lumo-gap": 0.2834, "internal-energy-298K": -422.474789, "lumo-energy": 0.06433, "polarizability": 75.51, "zpve": 0.153999, "hash": "36713248425829598231481047673710807854196... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8897953041389204121867708 | 8897953041389204121867708558012839716715189988815110936341582192786320118508367369596430208898542288151568663034462945368810978152250845923784415635361610 | 2025-04-16T16:09:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.497601 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3389680998425641418045783 | 338968099842564141804578344833830301867805709708217411158196698652495241989896607300466400476399246990862397211196751402915061520236718307607763423897462 | 5755070782799944399979462542952160690007887263457487327558469475344750804918223408848759030311876573241192446649424638485520385244342327935773433049902241 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1209353164,
-0.0415357516,
0.0054100044
],
[
1.386135627,
-0.0433924438,
-0.0400005401
],
[
2.0157063105,
-0.7504971979,
1.0011826257
],
[
2.1828836485,
-0.0619334222,
-1.3195592978
],
[
1.5364288523,
0.6756800266,
-2.3647541244
],
... | [
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_1467"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1129/MD_1936250131922202223211129.json | null | {"dipole-moment": 0.5512, "electronic-spatial-extent": 1136.594, "enthalpy": -422.482976, "heat-capacity": 33.909, "homo-energy": -0.21837, "homo-lumo-gap": 0.2868, "internal-energy-298K": -422.483921, "lumo-energy": 0.06843, "polarizability": 76.04, "zpve": 0.154559, "hash": "193625013192220222321112956938279612996156... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2270747100387620945966107 | 2270747100387620945966107142818037980888168660951756850978282050527500814481708354220510947737926079835581339241053659822725212207130280674048108348949783 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.828854 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3285594033974864156220025 | 3285594033974864156220025040976377885876771176293657045123420742052521488930636221238923358231214904059246316320758683195394468699086053578239569669715860 | 9510277775692112166126308174963436336817983353201638105516362835397738886454437491083614997459289273168234500443066450176277515762964437602674744913369634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1390312104,
-1.8475901017,
3.1068023173
],
[
2.2908427949,
-1.4143563175,
2.2111747328
],
[
1.975474217,
-0.8535129209,
0.7998543468
],
[
1.8146402361,
-2.2769315473,
0.1869310296
],
[
2.758110221,
-2.0473292551,
-0.9150664661
],
[
... | [
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_4952"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3133/MD_3517785459766551328323133.json | null | {"dipole-moment": 3.1341, "electronic-spatial-extent": 1076.9299, "enthalpy": -422.458287, "heat-capacity": 31.86, "homo-energy": -0.24331, "homo-lumo-gap": 0.30344, "internal-energy-298K": -422.459231, "lumo-energy": 0.06013, "polarizability": 74.48, "zpve": 0.155999, "hash": "35177854597665513283231330393490170901651... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2267938607877518315655989 | 2267938607877518315655989060347024712395759416630527292609347506816230569496730377063944868003516024488719529022734629670237125585029214053417756079053673 | 2025-04-16T21:37:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.50035 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1121334486652151907660998 | 11213344866521519076609985496177700053512155287022287560932671077084801530700533349624823724259465691686198058569190896496424810519928486179329132735126319 | 10394508903110596374628656009692973540688930602116136718098956945693100824915824248815206432687902546398213846237107336242403640742411140944705057317692256 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.408424238,
-0.0185063007,
-0.0816095089
],
[
0.0047292106,
-0.0569594215,
0.0667339626
],
[
-0.4676894639,
0.7244306449,
1.1211505747
],
[
-1.9975323304,
0.9233697983,
1.1565371241
],
[
-2.5481375293,
1.3997516428,
-0.2130709583
],
... | [
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_5575"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4643/MD_1205504916927707295844643.json | null | {"dipole-moment": 1.6345, "electronic-spatial-extent": 1011.7386, "enthalpy": -422.484489, "heat-capacity": 29.239, "homo-energy": -0.22801, "homo-lumo-gap": 0.29530999999999996, "internal-energy-298K": -422.485433, "lumo-energy": 0.0673, "polarizability": 74.46, "zpve": 0.157823, "hash": "12055049169277072958446430766... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8880164014226014008743957 | 8880164014226014008743957753334264494990191362804402559270532162810541270759455425536138797566868655219142432803792639418562064450264974990138876432767448 | 2025-04-16T16:33:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.594011 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5351902507377895985671684 | 5351902507377895985671684397803225878837269351771450921317178151135898371850696111367844447060167231844794436384449250044889831899017345555128579260670229 | 5389128195528665759095367292359517056404605760645985659164672227163411703889107196297517577254686610237450645933749147071773696040510130971681567531785921 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6102058321,
-1.0655415921,
-0.679481227
],
[
-0.8227458501,
-0.9189360305,
-1.1169152135
],
[
-0.266595634,
-0.00019367,
-0.0580444248
],
[
-0.6888684493,
-0.1397796522,
1.3644134848
],
[
0.0139897005,
0.6617051672,
2.4795400282
],
... | [
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_0439"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4762/MD_9576480681262664741914762.json | null | {"dipole-moment": 1.4685, "electronic-spatial-extent": 1099.0691, "enthalpy": -422.487226, "heat-capacity": 30.211, "homo-energy": -0.24332, "homo-lumo-gap": 0.30197, "internal-energy-298K": -422.48817, "lumo-energy": 0.05865, "polarizability": 74.91, "zpve": 0.157297, "hash": "95764806812626647419147621446537409731160... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8898449220286185590213567 | 8898449220286185590213567073376237108918882245515003577574555378925602027497680312062617722679577951599255347349005970786052817307269042286502218018287461 | 2025-04-16T17:55:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.036976 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5244657018399925748870833 | 5244657018399925748870833502981807679676027023182156815881442120579232727433971508510922047984733731506431122194758788383317146182788599186905162342351116 | 1461588167666674989024813167603979959334435618738705429372878046608559666370912665692347057057523072369558835341648807705092172146186356939848614681162997 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3083194664,
-1.427060942,
0.274366107
],
[
0.6805710612,
-0.2854312824,
0.9833097062
],
[
-0.2243022353,
0.8920549142,
0.6338966997
],
[
-1.138673525,
0.7081347816,
-0.153645744
],
[
0.0357280107,
2.1923913422,
1.267696614
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4671"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7247/MD_5449490853224033663387247.json | null | {"dipole-moment": 3.6242, "electronic-spatial-extent": 1294.6179, "enthalpy": -422.538323, "heat-capacity": 32.479, "homo-energy": -0.25778, "homo-lumo-gap": 0.23206000000000002, "internal-energy-298K": -422.539268, "lumo-energy": -0.02572, "polarizability": 77.68, "zpve": 0.15643, "hash": "5449490853224033663387247901... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8899665090601578885593736 | 8899665090601578885593736266223583096725245307643797752858894560378825718778141287144243312546173257497578410486669438256280885251623166818239179435032245 | 2025-04-16T17:55:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.573775 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1137341184148309887527960 | 11373411841483098875279609825666318933284028637223477971255266364498720054722514519663765005136964544593480416990230190105549640937423434630984478352366677 | 6103253915850323888070487510256520487392331808701115963465678120001646339868644156269340955257181198014848543187051131183663892496623040392680470378376967 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4793597211,
0.0788642764,
0.0287475564
],
[
0.0635115621,
-0.0529452718,
0.0462372909
],
[
-0.5246535921,
0.6037511668,
1.101709759
],
[
-0.8738384866,
2.0736043809,
1.1215979695
],
[
-0.7904648281,
2.8276955836,
-0.1892817132
],
[
... | [
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_4945"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4289/MD_1894856262309939098084289.json | null | {"dipole-moment": 1.0875, "electronic-spatial-extent": 1108.6054, "enthalpy": -422.448309, "heat-capacity": 33.115, "homo-energy": -0.2267, "homo-lumo-gap": 0.28988, "internal-energy-298K": -422.449253, "lumo-energy": 0.06318, "polarizability": 74.9, "zpve": 0.154532, "hash": "189485626230993909808428989280064892432143... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2301617081823560509703628 | 2301617081823560509703628055791032796515146710809294687038528206040868482864720605538754030179700050711512076187060804740325323845043734687281527965539167 | 2025-04-16T17:11:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.155436 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7951080836979900428123644 | 7951080836979900428123644013628290060198248953329709787944365817613360400100178183549709852464548443451303660281161634583794656864775348849220304266730077 | 7597656970401173880607793757092812225558206195519710307960189133620599465883790133373813246126341898151997500636523542492478816418132187616219339570621186 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.2198499557,
3.1265892872,
-0.0674481067
],
[
-3.1515705177,
2.1103966262,
0.2226761689
],
[
-3.5080656629,
0.7112961782,
0.7904486123
],
[
-2.2759889313,
0.1115997155,
0.0646634227
],
[
-0.9447391827,
0.4709528502,
0.7643734112
],
... | [
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_3197"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6781/MD_7269242302714422095276781.json | null | {"dipole-moment": 0.4693, "electronic-spatial-extent": 1059.5513, "enthalpy": -422.508836, "heat-capacity": 31.291, "homo-energy": -0.23158, "homo-lumo-gap": 0.2949, "internal-energy-298K": -422.50978, "lumo-energy": 0.06332, "polarizability": 74.69, "zpve": 0.156759, "hash": "726924230271442209527678127511855389830090... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2301202888337627560949440 | 2301202888337627560949440161835081418438804586763346503518556002618889112076282882707880232337233401108829179866346406220001482047688126793646721248500970 | 2025-04-16T21:51:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.333317 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2606176506799408869186353 | 2606176506799408869186353683018110898676024332645176540936417892374447766460419804357881350736694970254044557222557780324209471011008066874729756544231467 | 8379428646877760827740645053128918841170699304560383956144758016022950223266710097593464171775907411114855034377171687185923617105291186447811706020899772 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7230242256,
0.2445269249,
-0.4983483123
],
[
0.3914654539,
0.2039348488,
-0.0145432346
],
[
-0.5940911584,
0.4509364223,
-1.1234399195
],
[
-0.557817391,
1.7394375034,
-1.9726217743
],
[
-1.8872573418,
1.4243900629,
-2.6879751511
],
... | [
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_5199"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5264/MD_1063345864982165257405264.json | null | {"dipole-moment": 2.0947, "electronic-spatial-extent": 1033.1608, "enthalpy": -422.515946, "heat-capacity": 29.577, "homo-energy": -0.24469, "homo-lumo-gap": 0.31389, "internal-energy-298K": -422.51689, "lumo-energy": 0.0692, "polarizability": 73.84, "zpve": 0.158736, "hash": "106334586498216525740526484046938101207896... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2302466847450724392229625 | 230246684745072439222962505765214205806527912589822588196160762250117430821842161504888126733772629275283155504673314921398163299102096177126992327771267 | 2025-04-16T15:44:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.191347 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1706803344068166893791755 | 1706803344068166893791755859746960485437992352443543109901297678104477358230093409238227232646117542877391019474203398004042981622858793859776170334379022 | 12071912403798017541299040408276520958407664370050248083598149077724390161884535499013891699788601463179735431184475788752532191951096887120596362980744006 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6588721087,
-1.4550004519,
-2.5821077711
],
[
-1.5237945701,
-1.4680232074,
-1.3390581215
],
[
-2.4718598089,
-0.3713376303,
-1.2761940227
],
[
-2.0904011388,
-0.0350599153,
0.0808370666
],
[
-3.2535236678,
-0.0184602695,
1.036392641
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_3827"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8501/MD_9272218172018013589638501.json | null | {"dipole-moment": 2.1492, "electronic-spatial-extent": 1099.7618, "enthalpy": -422.544263, "heat-capacity": 33.413, "homo-energy": -0.2435, "homo-lumo-gap": 0.21614, "internal-energy-298K": -422.545208, "lumo-energy": -0.02736, "polarizability": 75.73, "zpve": 0.154608, "hash": "9272218172018013589638501011269317434988... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2305369817230233256561079 | 2305369817230233256561079335706224200819819876573765209825398340507311706038759471668947711721143215525392516879857653320506508160756432003848481021353311 | 2025-04-16T18:27:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.669596 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1174426722059805492764208 | 11744267220598054927642082655688803534542684655564992767153922782857610453954189655662671530655358310041038781025010558834509417062784005545308847075848673 | 10798255822699811687752856644230232122108411065298834095842525365493378520616012837264858642176083559396874528570492936732726637450259164404013828143027447 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.3028147032,
0.5999483715,
4.7702266899
],
[
-3.5219362639,
0.9996383299,
3.4381453092
],
[
-2.9019731256,
0.1465142744,
2.5032408631
],
[
-3.2346460542,
0.6666687755,
1.1035258881
],
[
-2.5477406208,
-0.132331605,
0.0075098519
],
[... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_6070"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1216/MD_8626202701139404117131216.json | null | {"dipole-moment": 3.9446, "electronic-spatial-extent": 1899.1341, "enthalpy": -422.514931, "heat-capacity": 36.51, "homo-energy": -0.25423, "homo-lumo-gap": 0.20449, "internal-energy-298K": -422.515875, "lumo-energy": -0.04974, "polarizability": 83.55, "zpve": 0.152955, "hash": "8626202701139404117131216732853464657520... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2305687305628539537712301 | 2305687305628539537712301219626905447280777430021384009859787084141346673241630085066985867427960348630578912353293475926312521333589744699615624153952748 | 2025-04-16T18:16:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.741588 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9817059235709136532971594 | 9817059235709136532971594742598734530146613527327332976955984614006781364387314655301343498975495426043749839964809338912595659936447981779779233035184228 | 10286747434618255140696177274487692627795308786744068892017957148733066242997949000429287610107107075144287348098460358334363304647682512948379901750937472 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5285615376,
5.2543282716,
0.3947589289
],
[
-0.1411857486,
4.1697415685,
-0.6108514313
],
[
-0.2175440983,
2.8760095677,
0.0085589685
],
[
-1.0864855455,
2.0083844916,
-0.7220335052
],
[
-0.3153383113,
0.7549013266,
-1.1905662517
],
... | [
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_3644"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1206/MD_9973678511494417715271206.json | null | {"dipole-moment": 3.8436, "electronic-spatial-extent": 1477.2314, "enthalpy": -422.562128, "heat-capacity": 32.949, "homo-energy": -0.23792, "homo-lumo-gap": 0.21975999999999998, "internal-energy-298K": -422.563072, "lumo-energy": -0.01816, "polarizability": 79.03, "zpve": 0.155056, "hash": "997367851149441771527120689... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2288103890244240484025163 | 2288103890244240484025163368837465342666726428971201046183714143759609311986147467646854922913461339313062282753606293195363525855240475893306676746461479 | 2025-04-16T16:30:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.48542 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3223018269590202319616543 | 3223018269590202319616543297925019417838307165112532017023774071976864515443670597942701019825306924474282477567086621613217517640232371104882625301494076 | 7604458359090922473968885068894281567010375094018757405942483480009113008583548166027064721281152212354682958026065376249157568589919375748609547507595868 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1633664107,
0.0158932093,
0.0569337778
],
[
1.1588784515,
0.4106787339,
0.6276717094
],
[
1.1592361217,
0.716781977,
2.0176541481
],
[
2.5481068048,
0.9741140884,
2.172350212
],
[
2.8233743148,
2.0812966228,
1.1317479438
],
[
2... | [
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_2204"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2452/MD_3838777260940157769612452.json | null | {"dipole-moment": 1.7484, "electronic-spatial-extent": 956.3405, "enthalpy": -422.557906, "heat-capacity": 30.801, "homo-energy": -0.23049, "homo-lumo-gap": 0.31962999999999997, "internal-energy-298K": -422.55885, "lumo-energy": 0.08914, "polarizability": 73.73, "zpve": 0.157546, "hash": "383877726094015776961245297124... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2272095120487351514214455 | 2272095120487351514214455566513601286020130915499941957041485898123352265823559605606430412206783930138415169637005203284926857286356222703417197153251267 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.476694 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7960322191928196553230828 | 7960322191928196553230828100985810366871528384103521694405201966671614261834554814979383206658270777556440362953055770423703048679773213772338182934237641 | 6909166736935996517164663518719756439523531623112172066813043174536241191399555541069242447181261468736246513960692782989865251215142429439596961935683940 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2782224179,
-0.0914869281,
0.3129446739
],
[
-0.9078968402,
0.322271062,
0.8897153211
],
[
-1.0102597222,
1.2778927173,
2.0774975659
],
[
-2.3720984117,
0.5975085165,
2.4606395639
],
[
-3.5878400666,
1.4679424652,
2.1486269288
],
[
... | [
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_2261"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9391/MD_1177843155049882142309391.json | null | {"dipole-moment": 2.0895, "electronic-spatial-extent": 999.6629, "enthalpy": -422.521814, "heat-capacity": 29.863, "homo-energy": -0.22399, "homo-lumo-gap": 0.2995, "internal-energy-298K": -422.522758, "lumo-energy": 0.07551, "polarizability": 74.51, "zpve": 0.159194, "hash": "117784315504988214230939122186557333543403... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2272496996094944183941988 | 2272496996094944183941988511278224148692489874139250292039366996185516943623010501930002469225209708981495436954248793497872153878723704518839735442613833 | 2025-04-16T18:58:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.885736 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8887012842598158382061295 | 888701284259815838206129515315142364269368210052327332022769124344077204839948142078650834031836495899453518266449669347540035228371557702442608626214730 | 13060248113636023101229215921672186009503132855767548704710030404903012650854072306852930826375333249051383552320970506560347065266633259982273594452826582 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0761115517,
-0.0443845707,
-0.3286083196
],
[
1.5254024496,
0.0439201414,
0.0984690254
],
[
1.8371267996,
-0.1645292028,
1.5782997587
],
[
3.0361446538,
0.5916735361,
1.8162254937
],
[
3.5829228643,
0.8748063703,
0.5322636224
],
[
... | [
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_2451"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1523/MD_2572814921404343564511523.json | null | {"dipole-moment": 1.2551, "electronic-spatial-extent": 913.6814, "enthalpy": -422.537659, "heat-capacity": 28.643, "homo-energy": -0.23278, "homo-lumo-gap": 0.31967999999999996, "internal-energy-298K": -422.538604, "lumo-energy": 0.0869, "polarizability": 73.0, "zpve": 0.15935, "hash": "25728149214043435645115235720815... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2272107825008978247648692 | 2272107825008978247648692518676203248765037086990807928848682232426413181316408026183121704668668708838654339388114374192142931433548885194331195638013973 | 2025-04-16T15:45:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.808763 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5353321332603603348206790 | 5353321332603603348206790690975641895242192978998168720213652407465497939538223994223885144269674822135281835950847412470547273524612910832532890024804814 | 5436042221232266470632414108922077435694062713696997529813556235026381822795599956958797548668908639599312756668233977536283486598104988624754256708637269 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.1864662101,
2.4567986541,
0.9907738472
],
[
5.3158419059,
1.4838902426,
2.0176030205
],
[
4.6088741627,
0.2351171031,
1.5360786599
],
[
4.3548132488,
-0.9004785404,
2.5477531543
],
[
2.9377028151,
-0.8767267315,
2.2855046953
],
[
... | [
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_5842"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9662/MD_1366588892463113853119662.json | null | {"dipole-moment": 3.0728, "electronic-spatial-extent": 1471.1408, "enthalpy": -422.489852, "heat-capacity": 34.966, "homo-energy": -0.24312, "homo-lumo-gap": 0.29683, "internal-energy-298K": -422.490796, "lumo-energy": 0.05371, "polarizability": 78.05, "zpve": 0.154633, "hash": "1366588892463113853119662688909742404982... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2292308727063356135587597 | 2292308727063356135587597440153465518780771596723834859982968317924796944504065718766306235620350459027068177737692630699120965756067576623089477073688625 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.499352 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4080451742934830910043075 | 4080451742934830910043075778625933094211876767610668674173336636456116254349763870893443087438350775005864417859726995543426906841658992295581456487205468 | 4845302794998766951558878995745264590592208750323603082971497357368367401410213490642411848576055109113522599941417113355888755509221051629400361620958639 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1404654358,
0.0208553356,
0.6908881423
],
[
0.0176876836,
0.0035853534,
0.2773477768
],
[
-1.0123609989,
-1.1117930871,
0.0235505087
],
[
-2.1101963667,
-0.0009453949,
0.0663151485
],
[
-3.2488775108,
0.0231585779,
-0.955157267
],
[... | [
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_0678"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8369/MD_2947516009272583085098369.json | null | {"dipole-moment": 2.7089, "electronic-spatial-extent": 1118.7296, "enthalpy": -422.557971, "heat-capacity": 29.807, "homo-energy": -0.23921, "homo-lumo-gap": 0.22009, "internal-energy-298K": -422.558915, "lumo-energy": -0.01912, "polarizability": 74.97, "zpve": 0.158876, "hash": "294751600927258308509836991072223635038... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2281157362761799217588790 | 2281157362761799217588790066636296635447552275534711823610672345316640802883215076406978734052149814537357617323407907253265708304813327172070315037574129 | 2025-04-16T17:09:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.26967 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1255421529334441984822410 | 12554215293344419848224102410655917971143234077836884821152157132762976061496044535945350128017143560427998388372952366800769520770607467023599642451778176 | 581738845007931382736609022920504015618873784374273319947425447736997056296515075471909987922925733305737707187417754279606614229285444087989715719130098 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0140590856,
-1.2727501754,
0.3993683879
],
[
-0.9267639792,
-0.2127850439,
-0.6607452864
],
[
-2.1241835031,
0.5284939981,
-0.8334459867
],
[
-2.4182698267,
0.6954577718,
-2.2005313039
],
[
-1.6122155254,
1.6869782952,
-2.997671758
]... | [
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_2911"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7813/MD_1206802697457853142317813.json | null | {"dipole-moment": 0.1037, "electronic-spatial-extent": 1071.4706, "enthalpy": -422.512357, "heat-capacity": 32.527, "homo-energy": -0.22364, "homo-lumo-gap": 0.29614, "internal-energy-298K": -422.513301, "lumo-energy": 0.0725, "polarizability": 74.37, "zpve": 0.156371, "hash": "12068026974578531423178131731807425118525... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2281744955114331827298617 | 2281744955114331827298617557742346741928220679431801879850068949709837418888309171870870562755524973450259766018637601497019634755307498482559231358645396 | 2025-04-16T20:12:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.479197 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1122534966761209072789813 | 11225349667612090727898132629445747082280832287792753509010769958562589144913207494828348656337957596368182702453025275145755895039346328474297774644766665 | 11113012902159268178565132602952616150985605806248385494630714823851411480929620937995454362703249024440759971019129426505929284264815104492433583748547516 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.607084575,
0.2343398225,
-0.8288524206
],
[
0.3143581279,
-0.2365684709,
-0.4267112757
],
[
-0.7671005406,
0.4300823161,
-1.2796946732
],
[
-0.3652106046,
0.3425197902,
-2.6218573182
],
[
-1.3606844094,
1.8673948199,
-0.8682338453
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4848"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2544/MD_8776608541815584054372544.json | null | {"dipole-moment": 1.8504, "electronic-spatial-extent": 1037.2608, "enthalpy": -422.520565, "heat-capacity": 31.97, "homo-energy": -0.22383, "homo-lumo-gap": 0.23324, "internal-energy-298K": -422.52151, "lumo-energy": 0.00941, "polarizability": 75.28, "zpve": 0.157895, "hash": "877660854181558405437254466901040098350735... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2289444188518240611166013 | 2289444188518240611166013381741752824397417448464786808754394680484440227083712655657921135576019443227977932148881732367199199571832886912827319984150873 | 2025-04-16T20:56:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.971198 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1038918428222494908089942 | 10389184282224949080899421445654117774682122914797531775431317726196538781645219484863184623992202116876601175960753896395605496689906757920262097075955318 | 3836226462918445640222297907601171670648111066142799709514973759899987509264902350934551954473654375630628493575301418519686357937605621268304193370949906 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.2125791549,
1.7737218385,
-1.485099427
],
[
-1.183697467,
1.0943104155,
-0.1128318221
],
[
-2.1803285734,
-0.0907909848,
0.1074502529
],
[
-1.0153962009,
-1.1204005197,
0.1634631229
],
[
-0.8330118937,
-1.9828740959,
1.4140084926
],
... | [
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_3586"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1475/MD_2410442197777920288771475.json | null | {"dipole-moment": 2.3216, "electronic-spatial-extent": 1134.8719, "enthalpy": -422.570129, "heat-capacity": 34.971, "homo-energy": -0.24268, "homo-lumo-gap": 0.19388, "internal-energy-298K": -422.571073, "lumo-energy": -0.0488, "polarizability": 77.2, "zpve": 0.153742, "hash": "24104421977779202887714757494579157285097... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_2283796776110397847358751 | 2283796776110397847358751414428012817207416105489535335737224785811805033274920202494534781969320880227717725308671710611253764207988691412186657604861324 | 2025-04-16T22:03:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.688426 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1109316303901387454633475 | 11093163039013874546334752766126793917222108162833831682778073994407936619085689327665593534517035411176504592365457197698355838586868168029388752586660005 | 5957425199935784664518928163693617977452919946921837828295432647470688916564425527462333911614203976051161829994380163556448231013289836588989035075333934 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3274016622,
-0.146844811,
-0.1251232598
],
[
1.1728421439,
-0.0014193873,
-0.1822896684
],
[
1.6964395948,
1.3235860195,
-0.4120504137
],
[
1.9080654584,
0.7527177191,
0.8724014715
],
[
3.306305998,
0.5056599219,
1.3268372583
],
[
... | [
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_1657"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8921/MD_7805910214912554437788921.json | null | {"dipole-moment": 2.6272, "electronic-spatial-extent": 1371.1759, "enthalpy": -422.523685, "heat-capacity": 34.109, "homo-energy": -0.25465, "homo-lumo-gap": 0.21913, "internal-energy-298K": -422.524629, "lumo-energy": -0.03552, "polarizability": 77.87, "zpve": 0.154118, "hash": "780591021491255443778892156183518298031... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8933440007501650836902297 | 8933440007501650836902297564895833104211192107675937593507186320375433023604573595775725397194004047531890970442154495752099901717534753261269734309027612 | 2025-04-16T21:12:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.427151 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6507903719966587933370269 | 6507903719966587933370269897104509969382752969485554700455119777339641060961101878321563470367338475598335820285872265552629811319153877977560943788591789 | 13263845902657455913448181286436851223766334235164706104506763573910086638125112307489230814251592443862827108030261696559031830172172006329692445082013141 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4565057585,
-0.0189212315,
-0.1103064024
],
[
0.0685028972,
-0.1066618863,
0.1179293398
],
[
-0.3651428696,
0.6560391597,
1.2181695533
],
[
-1.8521132081,
0.4437102188,
1.4385876479
],
[
-1.6025330964,
-0.6953224774,
2.4163854648
],
... | [
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_5450"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1643/MD_6280359066812809618681643.json | null | {"dipole-moment": 2.0052, "electronic-spatial-extent": 1222.9822, "enthalpy": -422.480778, "heat-capacity": 32.009, "homo-energy": -0.23195, "homo-lumo-gap": 0.30715, "internal-energy-298K": -422.481723, "lumo-energy": 0.0752, "polarizability": 75.67, "zpve": 0.156255, "hash": "62803590668128096186816437786827730596496... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8934573314212357875904645 | 8934573314212357875904645810003060574313608092404395976905162743091234055223521730419805026092564336369152430401143304396338340473258928364175521495409524 | 2025-04-16T16:29:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.478155 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3108250040000303984735484 | 3108250040000303984735484877848728629705122731463114959063811830954222027174768397955963680467329637382537639569137941208854285368200645363147881327086895 | 3033164549380384425949792392967432652179510550166926904872910083628416990599357392117691054381151266654134841465007260682534920159406803901334392861389218 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5706782501,
-1.9035874109,
-2.3060729155
],
[
-1.6155353106,
-1.337044525,
-1.3458712768
],
[
-2.2268608667,
-0.1497558849,
-1.8544493563
],
[
-1.6123740374,
1.0809153469,
-1.5110189134
],
[
-1.0796552903,
1.0574767628,
-0.0550077759
... | [
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_4504"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5869/MD_5938726939027327883265869.json | null | {"dipole-moment": 1.9594, "electronic-spatial-extent": 988.8971, "enthalpy": -422.557016, "heat-capacity": 30.628, "homo-energy": -0.23771, "homo-lumo-gap": 0.22302, "internal-energy-298K": -422.557961, "lumo-energy": -0.01469, "polarizability": 74.76, "zpve": 0.158078, "hash": "5938726939027327883265869879661262610905... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8964102351646611583236180 | 8964102351646611583236180068531006272765553406434078234230233282378136171070024549662891092512226552049719589756474382821985303177026116173554445214221108 | 2025-04-16T17:48:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.546655 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3225817122574124838255554 | 3225817122574124838255554304295656981152166027672218138452324095347175514693738024930483926527202314822463181186595679919017621758418762718874121517556108 | 4191434799057032416446352227709892433857832173650293258382436286067945654887995247152765036758793929013534234159217674667441291030642484960298773503498138 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2575086546,
-0.3384023388,
4.483273885
],
[
1.3791513361,
-0.63424592,
3.0073796936
],
[
0.570417155,
-1.5147206031,
2.4116180611
],
[
0.5732574173,
-1.9571118263,
0.9709602125
],
[
1.8534520934,
-2.1053304848,
0.3859687564
],
[
... | [
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_2594"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3827/MD_6859725753472120750163827.json | null | {"dipole-moment": 2.5511, "electronic-spatial-extent": 1128.3879, "enthalpy": -422.521414, "heat-capacity": 31.259, "homo-energy": -0.23865, "homo-lumo-gap": 0.23847, "internal-energy-298K": -422.522359, "lumo-energy": -0.00018, "polarizability": 78.36, "zpve": 0.157344, "hash": "685972575347212075016382749697373634915... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8953405819479135398316806 | 8953405819479135398316806543993185250235154547184114250365098578221790455898748269158536003818198228329144065418494888341664338438493923299198175336757714 | 2025-04-16T21:51:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.790496 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1264384316004444535757901 | 12643843160044445357579013325824054798198653406003217047222330386381972621708703033828817554590017014389031774968269226659147720969790420005452551264417139 | 4947944194073967870890169725310382662220019023232206090696415986303593422806323332624535752131599601749054406491619391830777466901156850061090123554159027 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5995698967,
1.9478234857,
-0.5537847087
],
[
1.5507199537,
0.4446631505,
-0.2660212631
],
[
2.0643959239,
-0.3851733316,
-1.4300165079
],
[
1.235726577,
-0.2065986463,
-2.6207018792
],
[
0.8027015385,
-1.5821365809,
-2.5892747676
],
... | [
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_5744"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1066/MD_1336088920827241484681066.json | null | {"dipole-moment": 3.6974, "electronic-spatial-extent": 1344.4557, "enthalpy": -422.529314, "heat-capacity": 31.963, "homo-energy": -0.23371, "homo-lumo-gap": 0.19945000000000002, "internal-energy-298K": -422.530258, "lumo-energy": -0.03426, "polarizability": 76.49, "zpve": 0.155813, "hash": "133608892082724148468106693... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8962681892649683249842619 | 8962681892649683249842619241389755577155208794711471968390363051377948910581568300208730077676414992987089110423179957428410156244870001657654055552261514 | 2025-04-16T16:30:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.548015 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6275297618397521168038661 | 6275297618397521168038661707862432001230074221435110573940469657536361002883276031057865418387001608927690882822411372600997686583259297469160670916946330 | 11436486527292449611782185632765208571862044397786670570672183076440563890048253719751791415659860890627908470485215221864703926876016957691789640307122745 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.7858191299,
2.7904100445,
-0.1843151235
],
[
-2.5699535059,
1.5815730948,
0.6745438287
],
[
-2.1253189924,
1.5084682966,
2.1330136644
],
[
-0.9345688771,
0.5644245356,
2.3015468419
],
[
-0.778343604,
-0.0998118792,
0.9036053564
],
... | [
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_4038"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3145/MD_8662722091142089523003145.json | null | {"dipole-moment": 2.5401, "electronic-spatial-extent": 991.1442, "enthalpy": -422.522725, "heat-capacity": 31.341, "homo-energy": -0.22898, "homo-lumo-gap": 0.28625999999999996, "internal-energy-298K": -422.523669, "lumo-energy": 0.05728, "polarizability": 73.39, "zpve": 0.157447, "hash": "86627220911420895230031459027... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8962944473637402753123995 | 8962944473637402753123995502539223499298744435252299737089077457064046643363915053311937871657820009146564853410679767568906933994607598962552120503696685 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.839439 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1200894617010968299260429 | 12008946170109682992604293312659610030139485444850636032928678722002583824160772915736000877885112582053661751654811107957271799333544724593808630895177801 | 12341364754140133645811258762107903601697502293280141049813064298381684530621242000676177724868184839665802419518268589404455505167935127851928165112028656 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5071965538,
0.8748693149,
-0.0593832622
],
[
0.9122211709,
-0.5876011409,
0.0246464065
],
[
2.021567904,
-1.2216212693,
-0.8636365367
],
[
2.098728469,
-2.3348813809,
0.1116507066
],
[
2.0532726363,
-1.1054150066,
0.9619273431
],
[
... | [
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_3016"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4157/MD_3001008542399235149074157.json | null | {"dipole-moment": 3.2408, "electronic-spatial-extent": 1049.0943, "enthalpy": -422.458402, "heat-capacity": 33.31, "homo-energy": -0.23875, "homo-lumo-gap": 0.31206, "internal-energy-298K": -422.459346, "lumo-energy": 0.07331, "polarizability": 75.75, "zpve": 0.154367, "hash": "30010085423992351490741573812625590623367... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8909583822019543705766802 | 8909583822019543705766802370582586415215243067518442260408389126227189285040577013979988391034514674136554643705560275381940535943308547314161229918064038 | 2025-04-16T21:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.564505 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6175420472523345106180046 | 6175420472523345106180046913538972285857850171738254935762650667596922943085323960931957506479453214765858056267085780123960657111858377422971560038381780 | 8263247434990559222569953811476523056234314181695328910110517794418264342521610995889896268444799373375089024402011803723502121811153942245752493787007121 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2999015068,
1.7798955193,
-2.5977568259
],
[
0.5382892371,
2.4875636258,
-1.6783774812
],
[
0.6324355108,
1.7666851629,
-0.3115594351
],
[
1.6349167521,
0.7792707279,
-0.1856852595
],
[
1.687119123,
-0.1709059528,
-1.2071835036
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4516"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4444/MD_5561037015712559990594444.json | null | {"dipole-moment": 1.1297, "electronic-spatial-extent": 1020.6531, "enthalpy": -422.523452, "heat-capacity": 31.557, "homo-energy": -0.2357, "homo-lumo-gap": 0.24592, "internal-energy-298K": -422.524396, "lumo-energy": 0.01022, "polarizability": 76.98, "zpve": 0.157754, "hash": "55610370157125599905944444682647349587147... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8911092227614158242804401 | 8911092227614158242804401094198037656755660183237548111798089320537338676054988176322551765480183951743193542328362478269312248426466313827793047417367073 | 2025-04-16T20:36:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.63247 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1312443155889969968396733 | 13124431558899699683967338270361410106007847548199953381549287653548538466496476369116687853980379725167213789511846591698475062626246263169708591386261220 | 5482968562076020870528171021330451466372429149692232949014183393506515362978446549337045968746847187300225066520578815427184209154756030813623381808516824 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.7570912284,
1.0248076489,
-0.4076637726
],
[
3.5638948545,
0.1975764796,
-0.0057986741
],
[
3.0810997591,
-0.914842376,
-1.0004974499
],
[
1.7150036625,
-1.0848063231,
-0.6322110183
],
[
1.5059613957,
-0.0996402878,
0.4259402274
],
... | [
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_2264"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4232/MD_6020595047591182323644232.json | null | {"dipole-moment": 1.4729, "electronic-spatial-extent": 996.0631, "enthalpy": -422.562843, "heat-capacity": 32.31, "homo-energy": -0.24089, "homo-lumo-gap": 0.24613, "internal-energy-298K": -422.563787, "lumo-energy": 0.00524, "polarizability": 75.1, "zpve": 0.156164, "hash": "6020595047591182323644232110306694628924678... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8914231478540899428813045 | 8914231478540899428813045106506376338924336111805294547341594007647855908898806585152261492055544429478354116079440413163564674273299671022139749856462916 | 2025-04-16T18:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.988513 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5616852724855704679766710 | 5616852724855704679766710456868467401924003159185160989970355552219483088149856065052114244035261635373772815915880150853006534975039028865434765887639079 | 7281620522636259974855010989315103799576259958349131568679017653745856019675677054625656871095930225700162618560776674444287041617022440278966986759641572 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.2933192581,
-1.9041613867,
-0.5854183048
],
[
3.2437974525,
-0.9446102992,
-0.6375001755
],
[
3.7491602708,
0.3598815212,
-1.3230723726
],
[
4.1967607275,
1.2072019913,
-0.1559732772
],
[
3.7179589605,
0.7470633104,
1.000820082
],
[... | [
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_1698"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3421/MD_3417992613956688796553421.json | null | {"dipole-moment": 2.4868, "electronic-spatial-extent": 1156.4597, "enthalpy": -422.537489, "heat-capacity": 32.296, "homo-energy": -0.25079, "homo-lumo-gap": 0.26611, "internal-energy-298K": -422.538433, "lumo-energy": 0.01532, "polarizability": 76.0, "zpve": 0.156484, "hash": "34179926139566887965534213180626590878155... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8918861333582255434041264 | 8918861333582255434041264691233226447512721308575809208791174048533729599044293099079322399051199516451948218166915259709331857389912364775094951733976574 | 2025-04-16T18:57:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.150421 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1245025111468460079656394 | 12450251114684600796563948619997718259405501068485153129233089634744147976934298069059425914921243022770320070799826728215163250155890140095093756589479124 | 3262253534249470945475625820198104234227638440389888780840469875556306215850896924017716371211509144696007655189173761891355275581445005848087459822625888 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.6875957294,
-0.3289924656,
-0.8330198029
],
[
2.2782023196,
-0.7233885436,
0.5576198095
],
[
2.5901087044,
-2.0882744196,
0.948464599
],
[
3.1911892557,
-1.016454266,
1.6796962623
],
[
2.4850823426,
-0.6849770076,
2.9883372862
],
[
... | [
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_5378"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5944/MD_1232387313063627415525944.json | null | {"dipole-moment": 2.4784, "electronic-spatial-extent": 1149.5434, "enthalpy": -422.542757, "heat-capacity": 33.245, "homo-energy": -0.24203, "homo-lumo-gap": 0.24048999999999998, "internal-energy-298K": -422.543701, "lumo-energy": -0.00154, "polarizability": 77.01, "zpve": 0.156155, "hash": "123238731306362741552594416... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_8917341530119787729429910 | 8917341530119787729429910637574315022576270454158931155218522978274452161619215590440437136230492165141259011502076435007209626474922428770795527432732797 | 2025-04-16T17:08:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.691601 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3692993307847891864564831 | 3692993307847891864564831276906875949745756543598993299043939906718175125275204835935510716863658106875026357558743464476790507043139895255172932849659130 | 8005635881941618293362271032545400358538602183772138034314500046515220199744263648598887867631505376880528169862983924868760049029074438070666630401968779 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0692692512,
0.0691198064,
0.0476104724
],
[
1.4584588519,
-0.0211719212,
-0.005756979
],
[
2.0176004553,
-0.8257652565,
1.1886945375
],
[
3.3996642968,
-1.0931339449,
1.0459022333
],
[
3.6878625361,
-1.9399890402,
-0.0498661585
],
... | [
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_1723"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7180/MD_9432194449189548040247180.json | null | {"dipole-moment": 2.9844, "electronic-spatial-extent": 1134.4857, "enthalpy": -422.562672, "heat-capacity": 32.726, "homo-energy": -0.23852, "homo-lumo-gap": 0.20831, "internal-energy-298K": -422.563616, "lumo-energy": -0.03021, "polarizability": 78.35, "zpve": 0.156259, "hash": "943219444918954804024718070912971321166... | {"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.