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_6251721240931613244863036 | 6251721240931613244863036930608163017440361977408316702037500404101895548079210959074261774385921277749366886489211432004479771855587744100285107725993659 | 2025-04-16T20:04:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.745134 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7574677790749512002031106 | 757467779074951200203110689412032281393808143420833753913031790105375786735271284541318870553190226549330443574693631067702687391857308183148086488201834 | 5058063585578949722020166069810514505373312081113968518684314358863001151844491488293232961176175931127566943985727088294411694290275549193848029857081144 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3765982493,
0.3938798316,
0.6769747723
],
[
0.1680775336,
0.1933019569,
-0.0438281677
],
[
-0.2915568612,
-1.1953257621,
-0.0410068269
],
[
-0.6629577841,
-2.3403999685,
0.0153016323
],
[
-1.0954441913,
-3.7326461389,
0.0335102593
],
... | [
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_4649"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4493/MD_1089568403385698056674493.json | null | {"dipole-moment": 2.5416, "electronic-spatial-extent": 2652.6249, "enthalpy": -422.519336, "heat-capacity": 36.3, "homo-energy": -0.25121, "homo-lumo-gap": 0.22533999999999998, "internal-energy-298K": -422.520281, "lumo-energy": -0.02587, "polarizability": 83.25, "zpve": 0.153636, "hash": "10895684033856980566744936355643813516566315655525406613246500877059078793809328504627172615575634613367668696401501023146526585747109169864179676408463752", "id": "MD_1089568403385698056674493"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1172618145317884233898864 | 11726181453178842338988645015502939107219755028050418752035131008604901938401592385599685536844962774672629517939686609271800597527798549764125441360518051 | 2025-04-16T17:29:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.617195 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1081839644513628759517612 | 10818396445136287595176128501283654777556250881794995212947803956281045536161405403125915660743712934524141824146337359963291206770342951057426947982282622 | 2305525256129981175497261349552446409267919450327503537766104738002944845457599505797314459683760401889657812764593332720936542929333716446345675000145480 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0819942237,
-2.8519368769,
-1.0238754943
],
[
-0.273078117,
-2.5745920607,
-1.1904270718
],
[
-1.1723426143,
-2.54754516,
0.0206406921
],
[
-2.6366675745,
-2.4329371427,
-0.4079946441
],
[
-2.2930769218,
-1.12065798,
-1.1884583222
],
... | [
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_3342"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9032/MD_1087415207398822863329032.json | null | {"dipole-moment": 2.7157, "electronic-spatial-extent": 1114.4368, "enthalpy": -422.487852, "heat-capacity": 31.445, "homo-energy": -0.23038, "homo-lumo-gap": 0.29877, "internal-energy-298K": -422.488796, "lumo-energy": 0.06839, "polarizability": 75.77, "zpve": 0.157116, "hash": "10874152073988228633290320958649942917317344746416020788987021194503660492619078050188146117416406193646707588783535507465510802359923214200270693061019400", "id": "MD_1087415207398822863329032"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1171216484811668162239691 | 1171216484811668162239691817667401562232104312505815414759952758038229980381404664235581914830341889385230337367214666653905396704147021222836406885970969 | 2025-04-16T16:31:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.771194 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2488133256481360482661999 | 2488133256481360482661999215646511305084546129475799035549408087851867182328415230180645182549794973974640540846499959246109713692328242761902508991380581 | 4007517410521570243821665427989985004386771628307414143867418584302382158010497425227256598614537814863228712339274068635568068992367051101884094474114932 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2228617453,
2.8361462263,
-1.1824738429
],
[
-1.0558976175,
2.3784083101,
-0.5055975632
],
[
-2.3362517036,
2.7587290635,
-1.2246140898
],
[
-1.0864704401,
2.3127859077,
0.9971067087
],
[
-1.0359454656,
1.0343116138,
0.1974729727
],
... | [
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_1521"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7521/MD_2614996548073854807557521.json | null | {"dipole-moment": 4.2958, "electronic-spatial-extent": 1141.663, "enthalpy": -422.565442, "heat-capacity": 33.493, "homo-energy": -0.26639, "homo-lumo-gap": 0.27534000000000003, "internal-energy-298K": -422.566386, "lumo-energy": 0.00895, "polarizability": 76.29, "zpve": 0.155786, "hash": "2614996548073854807557521962989676341705773003758829863113139758273706084297963157692915937020137498278218699691549654090677199310001026206681742206731021", "id": "MD_2614996548073854807557521"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1171457760663945471984922 | 11714577606639454719849228481051869568207594527280078205598929124906818853088569299352423329954691638828589557218408238404517954889193386244860335941937389 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.6029 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1107606934781433548386147 | 11076069347814335483861470920236014814714222156730424565454875103268836807337786959060946435850877114306849627711999314467641310892548059548329248902037055 | 7260899665843055205738679418353616184647445955364975189187614470144696124795501346427968674232129379223656102336579185554026265003523840339205581051077079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1066054668,
0.7545958869,
-1.2944090516
],
[
0.490330877,
0.0263370147,
-0.2402849302
],
[
-0.2166722013,
1.0042378341,
0.660435989
],
[
-0.3462311432,
0.6418951285,
2.1161414009
],
[
-1.206622883,
1.6793421313,
2.8478789788
],
[
... | [
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_5509"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0249/MD_3038560842154051117800249.json | null | {"dipole-moment": 2.9319, "electronic-spatial-extent": 1483.6755, "enthalpy": -422.52142, "heat-capacity": 32.663, "homo-energy": -0.25009, "homo-lumo-gap": 0.22898999999999997, "internal-energy-298K": -422.522364, "lumo-energy": -0.0211, "polarizability": 77.35, "zpve": 0.155732, "hash": "3038560842154051117800249663262043874609862543417110273203183257138266494480498258923702848935993567210330615212789797289985569258884261634939675174662852", "id": "MD_3038560842154051117800249"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1171432409131937392603627 | 11714324091319373926036273758745108513256681862710041014159201737971706630809535719637354887666858547438408526773303343315105892470804294483366515679098751 | 2025-04-16T16:56:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.335295 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1372284896384639961291228 | 1372284896384639961291228428698547701707679558148800317610536228303213891057350274674532199286658746002241408782063893850350003244363457757380710302497080 | 10920231190122064806855975274366164353389479547238780780240376980668178575659699232921093571502680368049431689840656998961681369331735423473447644030900878 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.2156078116,
-1.0734189734,
-0.5944877659
],
[
-0.1617062244,
-0.7701462358,
-1.6223386239
],
[
-0.2402352797,
-1.4511300149,
-3.0108890415
],
[
0.8907170077,
-0.6416217924,
-3.7140726772
],
[
1.2638256446,
0.2429523521,
-2.5089362375
... | [
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_1842"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9998/MD_1091217841020932748939998.json | null | {"dipole-moment": 2.749, "electronic-spatial-extent": 1110.6531, "enthalpy": -422.550706, "heat-capacity": 31.631, "homo-energy": -0.23897, "homo-lumo-gap": 0.21469, "internal-energy-298K": -422.55165, "lumo-energy": -0.02428, "polarizability": 75.89, "zpve": 0.156532, "hash": "10912178410209327489399984979812589485681988060456042455245963427427094756729689678888122199673289530886285141845381581624261018134370460947869575012667395", "id": "MD_1091217841020932748939998"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1171432414501977362719350 | 11714324145019773627193500279638274368525963317125388648264905238262821854462073251949804063410546382286719484630206814532227499367602587197527814318622117 | 2025-04-16T17:30:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.241669 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5252044402530386176635724 | 5252044402530386176635724899222818500357432142932737244667540953773649031814202240824613531507600131138305754048996675461220511027152495515342363728569992 | 9976872943552619923506114293005485278998677211273799647731238516634936695630333765809556490419012545638648923215346497799212030499755285997012682662454237 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.5813796758,
0.3992854618,
-2.3677863782
],
[
3.2479460368,
0.3849028119,
-1.6758063624
],
[
1.931161099,
1.0064307023,
-2.2521343262
],
[
1.6804920653,
1.0406235134,
-0.7209709172
],
[
3.1069655336,
1.3286683159,
-0.5491464957
],
[
... | [
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_5339"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3098/MD_9463724396169425346393098.json | null | {"dipole-moment": 1.822, "electronic-spatial-extent": 1243.9058, "enthalpy": -422.509432, "heat-capacity": 33.014, "homo-energy": -0.22427, "homo-lumo-gap": 0.22532, "internal-energy-298K": -422.510377, "lumo-energy": 0.00105, "polarizability": 77.32, "zpve": 0.155835, "hash": "946372439616942534639309823341894934551125185745009583553187108962880096788791438082196500283226267529342624605360808976282626677883757958743355387886978", "id": "MD_9463724396169425346393098"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1171557361643835917424839 | 1171557361643835917424839779203511520206499415475053996497078407058400886828353223408141195087110491411207520219356319044989423559070926550616016870554190 | 2025-04-16T21:12:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.248545 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9236969213356739474967938 | 9236969213356739474967938326497663231988412722837025420977220240797647901931371769158445621834888927871731224300378755993950051984968019143442887017284857 | 4831076950592194694918727522676499040905986710845381301239795358308478722121584996505957927739043353023918854621963541050007772763790686287279109860000287 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7148216303,
-1.697282393,
-3.8020904472
],
[
2.4883830699,
-0.3821279255,
-3.0968178484
],
[
2.1786433377,
0.8793317138,
-3.8937841081
],
[
1.1442887815,
0.2779858576,
-2.9749940441
],
[
0.9704773796,
0.8485366346,
-1.7028974854
],
... | [
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_2018"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1230/MD_4510026985698068980501230.json | null | {"dipole-moment": 2.4416, "electronic-spatial-extent": 1234.2078, "enthalpy": -422.545835, "heat-capacity": 32.335, "homo-energy": -0.23341, "homo-lumo-gap": 0.20534, "internal-energy-298K": -422.546779, "lumo-energy": -0.02807, "polarizability": 75.29, "zpve": 0.155689, "hash": "4510026985698068980501230741122937120584200567356505073738610162394823345346290262513178584071800399707250153256702607161494041025238338705348429247672930", "id": "MD_4510026985698068980501230"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1171868426931073214212207 | 11718684269310732142122074992184695332254404750533970322846221887847868789079626433502429315815366663897532614919354728771715696185957572200176861588123169 | 2025-04-16T16:32:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.640525 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1630243489022666301788902 | 1630243489022666301788902998964604704823340810089886525333590824576981335368456592425721348455969494691897267086499637688332157406205464585639473262520104 | 3088049250835291612089019121585226614171611690178919360450791691487994597638415261643614701213732375970742173424129654132194883279815635321946582250586418 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3337974974,
1.2981930351,
-0.1538586698
],
[
0.6969749787,
2.1897291988,
-0.5637319382
],
[
1.8755522096,
1.7311666118,
0.0830931366
],
[
3.1874683132,
2.0552211782,
-0.6033908967
],
[
4.2502060078,
1.1631266663,
0.0124269152
],
[
... | [
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_0598"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3557/MD_8672382936116526118983557.json | null | {"dipole-moment": 1.2059, "electronic-spatial-extent": 1091.2333, "enthalpy": -422.563366, "heat-capacity": 28.788, "homo-energy": -0.24786, "homo-lumo-gap": 0.26502, "internal-energy-298K": -422.56431, "lumo-energy": 0.01716, "polarizability": 76.05, "zpve": 0.159779, "hash": "8672382936116526118983557274237786963995607118352613677294143709951203412218107216942494058593566204508955790475760787832414410377358442972753979656665043", "id": "MD_8672382936116526118983557"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1172143403950772897233616 | 11721434039507728972336162032394927758607084809725246329519607994587178420065453282436830957421476527575987211165184562002503561219672249758003397786645462 | 2025-04-16T20:36:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.321907 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1102324519544727278196664 | 11023245195447272781966647063203583359645122634956441505468653926414199296470918854261635612036978599003204513622806436311770775483101345202664098909228918 | 9753453404560175283692485845714929126427659081302096388923328265607162723918598838115702159383165201741237503819284155935028563830160662063042091971460771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3958977452,
-0.3426961401,
1.0193738478
],
[
0.9557426632,
0.0363183595,
-0.3991201604
],
[
1.7752437392,
-0.6116996559,
-1.4806187416
],
[
1.4373500655,
-0.3871653878,
-2.9710715621
],
[
2.4100376165,
-1.4359892054,
-3.6084102608
],
... | [
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_5036"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6370/MD_1620740343498575141666370.json | null | {"dipole-moment": 2.3576, "electronic-spatial-extent": 1077.1424, "enthalpy": -422.549773, "heat-capacity": 31.867, "homo-energy": -0.24304, "homo-lumo-gap": 0.23167000000000001, "internal-energy-298K": -422.550717, "lumo-energy": -0.01137, "polarizability": 74.88, "zpve": 0.156742, "hash": "1620740343498575141666370358086275797792797406310035688305920647812507639684550341595707704118102482592668883071746588204886733905076818847586853179779011", "id": "MD_1620740343498575141666370"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1172058855061931847692803 | 1172058855061931847692803237184022855280261338737305675098194051178489915891925399814401096812508317115790325939969905912476830931671351603412603453286602 | 2025-04-16T17:47:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.615409 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7692199806389611578195610 | 7692199806389611578195610768529079719031468612471054061310955645204186351819058114860444834397894784926617123175964179712806516308189644691150078000461892 | 7980511085470881039708016769520871127495701183350592886663838141407795995937578726106708011616546272376384105405164838769248172334761794418196828911249309 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3852120705,
-0.0900286867,
0.2399909333
],
[
-0.7614680984,
0.7180973037,
0.1979619056
],
[
-2.1356343554,
-0.0234120257,
0.276137442
],
[
-2.0393902478,
-1.00305981,
1.4682078169
],
[
-1.6996233128,
-0.239316973,
2.7651133348
],
[
... | [
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_3421"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5801/MD_1586619068114694230575801.json | null | {"dipole-moment": 2.0211, "electronic-spatial-extent": 908.3808, "enthalpy": -422.564394, "heat-capacity": 29.239, "homo-energy": -0.24359, "homo-lumo-gap": 0.24195, "internal-energy-298K": -422.565338, "lumo-energy": -0.00164, "polarizability": 73.92, "zpve": 0.160645, "hash": "1586619068114694230575801753900220628204599639227527749872632577508230289342785754323002112852060901202888182285470432552040661151473040677164721380398656", "id": "MD_1586619068114694230575801"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1172076972685746255899365 | 11720769726857462558993658717339852491506036651145953767017229183278022866395552617821558358806112582438318097593264671026715388359304440777780900204758797 | 2025-04-16T20:18:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.999153 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3822144460797157774954170 | 3822144460797157774954170248212719503841305512100187706503292003013052388003684960401878560756358128733415388990717666670217870901174034757624283282726524 | 7079446615083274189243991754362836138074785321256964066103579213116697480107356454406866512703478512780065992201285085101040608746758629880273029187284041 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0004510914,
0.048213118,
0.1261243997
],
[
1.5348669655,
-0.077930017,
0.0931871029
],
[
2.0868771962,
-0.4686769156,
1.4776817669
],
[
2.1188156199,
1.1602081446,
-0.333701323
],
[
1.928554444,
-1.0831600451,
-0.9019546695
],
[
... | [
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_1209"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0825/MD_1254240964834406203470825.json | null | {"dipole-moment": 2.9274, "electronic-spatial-extent": 1910.8668, "enthalpy": -422.529467, "heat-capacity": 38.397, "homo-energy": -0.24793, "homo-lumo-gap": 0.2195, "internal-energy-298K": -422.530412, "lumo-energy": -0.02843, "polarizability": 82.25, "zpve": 0.151697, "hash": "12542409648344062034708257953150755675076767497469755414042785793673198899245129056722503101950852460516989948884271039827760963923051122124250609398886415", "id": "MD_1254240964834406203470825"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1172252800129613055474857 | 11722528001296130554748577629999657385584918731676545868560144726093887201773709635217558337639878096094576404883651446071398082941666502061829984951872979 | 2025-04-16T18:08:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.817517 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6378988131958173908567209 | 6378988131958173908567209873912919121379027071557050592845066746169332758930188889716690221938551716533872447977332927764178356147675399842408675101361128 | 9495749652784085516350646659917063718693637197212237016943730182495689980627826949884191798836839580700469096690333253830408096412266967547706513388019509 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.177379047,
3.7043465467,
0.6813310222
],
[
-2.2830866275,
2.4191973,
1.4561400416
],
[
-3.2236076405,
2.4077204531,
2.5498076511
],
[
-3.4490114522,
1.5160633263,
1.4511272497
],
[
-3.043586697,
0.0769884133,
1.7479271207
],
[
... | [
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_3278"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2314/MD_1857691645537430870862314.json | null | {"dipole-moment": 0.5217, "electronic-spatial-extent": 1125.7197, "enthalpy": -422.531546, "heat-capacity": 32.609, "homo-energy": -0.23622, "homo-lumo-gap": 0.31019, "internal-energy-298K": -422.53249, "lumo-energy": 0.07397, "polarizability": 74.23, "zpve": 0.156277, "hash": "1857691645537430870862314020343163802599189022395415293756347745776672782465048410315478418795762504515952070618731915290398956148330121843405810370226748", "id": "MD_1857691645537430870862314"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1172289244044903770371650 | 1172289244044903770371650459863161118951965394319122574609545190247578077294379803536383038494351967712919064550109158630672699165321320292362456571678204 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.787756 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1275389046459669206705764 | 12753890464596692067057646037430137746291787612736365521218279816246454703385936683986139111222830129839730525272916470557013231353315223008689087629672225 | 8526621620013594147005504087542492847786463034097894883884350999079711147285037636067290985503995849855744911593585932806284134732078464887142168811879461 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9788580814,
4.519790627,
-4.728673729
],
[
-2.3557864801,
4.1226908476,
-3.5223487271
],
[
-1.7704508277,
2.6985772252,
-3.6144419233
],
[
-1.1662231764,
2.2605920875,
-2.3630136655
],
[
-0.6814369643,
1.9437005743,
-1.3057438182
],
... | [
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_5877"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6123/MD_3638466226561883689406123.json | null | {"dipole-moment": 1.4284, "electronic-spatial-extent": 2138.8564, "enthalpy": -422.486666, "heat-capacity": 34.016, "homo-energy": -0.24821, "homo-lumo-gap": 0.28951, "internal-energy-298K": -422.48761, "lumo-energy": 0.0413, "polarizability": 82.12, "zpve": 0.155865, "hash": "3638466226561883689406123075392742837343320168522424107431983005043167513960981299805555516413634124965132547591417460267781024307491571834700280916192895", "id": "MD_3638466226561883689406123"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6251654651618087165300169 | 625165465161808716530016914664706176347645186477761137442471440990904071668874673000636744283205279308319845531060393957572450421306557527346158943994403 | 2025-04-16T18:34:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.491551 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8398486415197136666893985 | 8398486415197136666893985157980053803690727388040804023171279634191764017269836031181431969397104840303584722069470012489882291033746589941953367855188796 | 208002214226597704174300027952426923276178441663313594455785394586863949897731378912832023808127352588672733690970114678495158598029723847297517345652993 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8619098576,
1.9941463752,
0.3287712987
],
[
-0.5358048807,
0.6953897168,
-0.3241398171
],
[
0.1083947686,
0.3877751105,
-1.464228285
],
[
0.7463539955,
1.2261629548,
-2.5175652472
],
[
0.0059699723,
-1.1357785961,
-1.4667942326
],
... | [
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_3065"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8486/MD_6058600026002022870518486.json | null | {"dipole-moment": 1.8566, "electronic-spatial-extent": 1157.4283, "enthalpy": -422.519101, "heat-capacity": 33.054, "homo-energy": -0.22526, "homo-lumo-gap": 0.23809, "internal-energy-298K": -422.520045, "lumo-energy": 0.01283, "polarizability": 77.95, "zpve": 0.156019, "hash": "6058600026002022870518486962457296462926042628223360147413562287323982415070621846086558656297502285225896686263146088102411977199257757943060834251718253", "id": "MD_6058600026002022870518486"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6270162467542202703009352 | 627016246754220270300935264980969362270723929980142297465199722350910923916773927898345475198018811329724716675674647569629941550662426549182105254274402 | 2025-04-16T19:02:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.128352 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1068624025859338467821802 | 10686240258593384678218022438949204377554040085065836308534638736722932328863029369540198013132504257833688081953698532373682205846673132779587243129996702 | 6743173984913995023969088702130508259586187164988213687127465351426586428698215567467858849112277924811866803037523373771199019125594892425531388158475566 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1228404459,
0.4110411781,
-0.0055305106
],
[
1.3740875912,
0.1440876418,
-0.1130652409
],
[
1.9102488768,
-0.1178333392,
-1.5384599298
],
[
1.4842549875,
1.0951821571,
-2.1794537115
],
[
2.3559884871,
1.9732172117,
-1.4447822745
],
... | [
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_3274"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7237/MD_1261893636507560108007237.json | null | {"dipole-moment": 0.0669, "electronic-spatial-extent": 909.2649, "enthalpy": -422.547093, "heat-capacity": 27.622, "homo-energy": -0.23286, "homo-lumo-gap": 0.32153, "internal-energy-298K": -422.548037, "lumo-energy": 0.08867, "polarizability": 73.06, "zpve": 0.160295, "hash": "12618936365075601080072371027175024226041065738385123351390476430748428241258695215282104533697141315838610729779741398981378955168768634484730596615527822", "id": "MD_1261893636507560108007237"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6264118192237819147905519 | 6264118192237819147905519079192124754131519939090720312375694543129302591212400728052628089485140642141921335795961679940600462006967511593701517257393305 | 2025-04-16T17:45:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.738195 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9490827198361358640705157 | 94908271983613586407051574538228329101026544284255513647424664448758457316517938810271699490195486785873437084293237914025372968291867973001215172335473 | 8744379103425576031911955188387486184294894995129564051096069585709635929903361579299428068391783020264716300330197088359216386127158839890303374997427576 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.5038327032,
-0.668475341,
-1.2194798056
],
[
1.6245755576,
-0.2900867355,
-0.0458114711
],
[
1.6368110318,
1.1568279673,
0.4093684145
],
[
0.582750628,
1.3698919078,
1.5016587652
],
[
1.2750297542,
0.2860470282,
2.3813988226
],
[
... | [
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_2995"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5132/MD_2235842351143602244595132.json | null | {"dipole-moment": 3.666, "electronic-spatial-extent": 1225.8856, "enthalpy": -422.526672, "heat-capacity": 33.953, "homo-energy": -0.24523, "homo-lumo-gap": 0.22555, "internal-energy-298K": -422.527616, "lumo-energy": -0.01968, "polarizability": 76.73, "zpve": 0.154757, "hash": "2235842351143602244595132586933399649842373931421956671398131357086660766703940856461345799399269465507097310785081401868382664587660229601538390292871211", "id": "MD_2235842351143602244595132"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6268660444168114176427737 | 6268660444168114176427737850786219347711543368798971268812353728937845770356172080698700686926095209583456950284507543860023706481143304736439728134849581 | 2025-04-16T18:33:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.775439 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8015813595056750226593096 | 8015813595056750226593096079360358373654638364802432091366772191498999818995082715268665105217252488261338539683712873340898026310298657361850849973255392 | 12123536084680230153315725776180718827045708556342981955823167021478408720477706419735686954625074491892836222313401727910099870767507247301497344313879021 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.5870400637,
1.4248152076,
-2.3260214254
],
[
-2.7372364068,
0.6548412011,
-1.3154059413
],
[
-1.9695112327,
-0.2852486869,
-2.0560639814
],
[
-1.5983719237,
-1.4703704306,
-1.3831978988
],
[
-1.0115061218,
-1.2529247686,
0.023224934
... | [
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_4554"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2912/MD_5884928009115926261512912.json | null | {"dipole-moment": 3.4857, "electronic-spatial-extent": 1208.2172, "enthalpy": -422.566173, "heat-capacity": 32.228, "homo-energy": -0.24102, "homo-lumo-gap": 0.19, "internal-energy-298K": -422.567117, "lumo-energy": -0.05102, "polarizability": 79.33, "zpve": 0.157126, "hash": "5884928009115926261512912831175132584048260209386629917275503569254990538495062401143762732959941460825086283065098309087986350069969862432225085945697729", "id": "MD_5884928009115926261512912"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6272178134785445287743159 | 6272178134785445287743159059507887140566216122718586982082658736385478849049464874743150210083488571279028670763818715971973705130659496648641191224615278 | 2025-04-16T21:12:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.39867 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1085570691654709815212839 | 10855706916547098152128391262230351200359428938036682996282027572531419590206315336281414910837754492696458276687249344463381970806198854132747812112865751 | 11970772497355993298914124771258077821094912570840124857627434476286693867589700445873067476470760583252134046379789250033166280147387571279436420931161986 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8197310829,
1.842924938,
-1.4768591437
],
[
0.1151418438,
0.7206751345,
-1.859043227
],
[
1.3061946104,
1.1099546669,
-2.5618823486
],
[
0.3045509095,
0.3333768523,
-3.2693546324
],
[
0.6445894701,
-1.0697354351,
-3.6114010899
],
[... | [
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_4332"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7538/MD_6653481738334204700347538.json | null | {"dipole-moment": 1.297, "electronic-spatial-extent": 1058.2384, "enthalpy": -422.553096, "heat-capacity": 32.853, "homo-energy": -0.24239, "homo-lumo-gap": 0.2385, "internal-energy-298K": -422.55404, "lumo-energy": -0.00389, "polarizability": 75.74, "zpve": 0.156907, "hash": "6653481738334204700347538009721104573765372065559704264144369633290851114358739880405359995585218412171903051462756253718010899256797533363444142897583163", "id": "MD_6653481738334204700347538"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6261556421841558176183473 | 6261556421841558176183473109962310588389118023713915273042980770356058183663776573930963943948807172670972642631518242959063298883316587729479636824536622 | 2025-04-16T18:57:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.825289 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8898739490945935414059511 | 8898739490945935414059511558670351546304093967931937051531308268830360528162168056727142949608954258964667564313646909626235993556566617791187836978903903 | 3097237214011080370547944045262884339773235023388168153641148480283640440583585722885020972698917263209922438141599694066973528765517146909126601472898813 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4657906074,
1.3810703496,
0.0234311898
],
[
1.2427058863,
-0.1276200155,
0.0498826963
],
[
1.9918076789,
-1.0050493202,
1.0614536494
],
[
1.4060651316,
-2.3224034084,
0.7625213419
],
[
1.3982207001,
-2.3986324195,
-0.7039690816
],
[... | [
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_3332"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6985/MD_8084114008944855759446985.json | null | {"dipole-moment": 1.2299, "electronic-spatial-extent": 944.9013, "enthalpy": -422.461146, "heat-capacity": 29.548, "homo-energy": -0.24506, "homo-lumo-gap": 0.30144, "internal-energy-298K": -422.46209, "lumo-energy": 0.05638, "polarizability": 74.16, "zpve": 0.158413, "hash": "8084114008944855759446985711758341681266925406453962827992266100519595027837125430747326130012921673743599097673192085430612297035567728891236498546002554", "id": "MD_8084114008944855759446985"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6260454216504926349449571 | 6260454216504926349449571497613080003813153666863896518410859838660115463507960888784394495960284583863095167006954795601179811137118514365631511957621094 | 2025-04-16T20:16:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.771276 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1035095384226134315373303 | 10350953842261343153733035546517060696923873538746650871758907516602141004410572454570982547359931007453080147589515231102832033964680937107055385595107861 | 8687456064763505761406994843421187585778715653584800311962357497946101139322001439255494555690478729838878103682341253072772639412340773195914135425756563 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7105743835,
2.8393008567,
-1.7800662694
],
[
-1.0837155581,
2.0093910751,
-0.6506996043
],
[
-0.2256460228,
0.8671619723,
-1.2447000744
],
[
0.4331687181,
0.003275599,
-0.1921769753
],
[
0.4002484393,
-1.2013437495,
-0.1806700546
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1695"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4914/MD_8579357477376331848014914.json | null | {"dipole-moment": 2.7301, "electronic-spatial-extent": 1174.6732, "enthalpy": -422.56396, "heat-capacity": 33.435, "homo-energy": -0.23566, "homo-lumo-gap": 0.21802000000000002, "internal-energy-298K": -422.564904, "lumo-energy": -0.01764, "polarizability": 77.08, "zpve": 0.154578, "hash": "8579357477376331848014914212342189970219551719229760131863130882634118734361822947813302006748410231104595814542723540445744103059979237471242011169979823", "id": "MD_8579357477376331848014914"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1173455055081151766348086 | 11734550550811517663480863733291891868400208356725432899706370804183210954894295917682423382226365416767825403446598122428725701860579832404289356550757281 | 2025-04-16T16:08:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.291412 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3403959532612194175653031 | 3403959532612194175653031999157394789155510716072794748486862715977202140198870648479794777946217051447984840032649967356340871983319454905228117790740734 | 8963260134432703113872966910256510544473384290543394015015595128571007708161993057461260913682200256749973084265020115756204018761791801875156754473280605 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9524035995,
-0.6402371444,
-0.7216862675
],
[
0.800894647,
0.1789348682,
0.5549761543
],
[
1.4925119397,
1.5704324249,
0.5886078649
],
[
1.0966331753,
2.0631735652,
1.8795669901
],
[
1.8100892328,
1.0917341598,
2.6608462887
],
[
... | [
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_3271"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6916/MD_1174813882060816024276916.json | null | {"dipole-moment": 2.3737, "electronic-spatial-extent": 965.0113, "enthalpy": -422.51444, "heat-capacity": 30.825, "homo-energy": -0.23482, "homo-lumo-gap": 0.29586, "internal-energy-298K": -422.515385, "lumo-energy": 0.06104, "polarizability": 74.14, "zpve": 0.157642, "hash": "11748138820608160242769165944244121293900437715867042802008070734192017755893607714118805782208071144762308438466322666427176888849516079962731313449474188", "id": "MD_1174813882060816024276916"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1173877889773634211668983 | 11738778897736342116689831508401255975119184123869324835574685936447253246232593144073025496516756644323869478042100134169961690116225461124908421795896594 | 2025-04-16T16:30:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.606955 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2651539520252002809365172 | 265153952025200280936517211113566715627665051063874393144153256369906138097364646433165856832412823626643655126290722349786748280114095243420715582717436 | 6091627881045856597408539675614376367457640414771640735466805319111265934906093880378923431959964088816995786445645877868195885217211349226013114152534384 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2845211249,
0.311351365,
-0.6079881494
],
[
0.9449200751,
-0.6005729405,
0.4103056606
],
[
1.7019314478,
0.2189035719,
1.2963625993
],
[
2.3477014276,
-0.5272453426,
2.2912849785
],
[
3.2809422453,
-1.4328455649,
1.7641359085
],
[
... | [
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_4583"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5077/MD_7639618188121798050965077.json | null | {"dipole-moment": 1.3306, "electronic-spatial-extent": 1209.4538, "enthalpy": -422.523097, "heat-capacity": 33.247, "homo-energy": -0.25315, "homo-lumo-gap": 0.29768, "internal-energy-298K": -422.524041, "lumo-energy": 0.04453, "polarizability": 77.51, "zpve": 0.156693, "hash": "7639618188121798050965077440638113939128428599152694608010419028753228685704068977080189441594895973610402790546811796912190200669471182479918951050375831", "id": "MD_7639618188121798050965077"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1173668024924635668138088 | 11736680249246356681380884899325393708667892150746164171094689731358842173645731349949089223726761477185204710036817577013715053563000214585557720618590837 | 2025-04-16T17:50:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.17717 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2765332912979427558642906 | 2765332912979427558642906952121903542884677687855033715789432431361778596717409856533264385805108003313833261434760520251854640579602995416951936954840740 | 11079388017229620961418914548374670128669245616531453587216428568832795327966522884699436402901264692441178505665724137731334261046987014450770056320951184 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6096428193,
-1.9283537255,
-1.3406247177
],
[
-0.8148097624,
-1.0460362716,
-0.1123092943
],
[
0.182459966,
0.1379303704,
-0.0724014041
],
[
1.3658067586,
0.1909330995,
-0.2610156751
],
[
-0.8865792122,
1.1842879148,
-0.0302300202
],... | [
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_2751"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8971/MD_2965998593006987233748971.json | null | {"dipole-moment": 4.6491, "electronic-spatial-extent": 1115.9552, "enthalpy": -422.543017, "heat-capacity": 34.797, "homo-energy": -0.23279, "homo-lumo-gap": 0.23083, "internal-energy-298K": -422.543961, "lumo-energy": -0.00196, "polarizability": 76.56, "zpve": 0.154886, "hash": "2965998593006987233748971301097463393105685930691799222590766202788056995903007258612882224137125417676262032453709817849624723934122325455439638907370065", "id": "MD_2965998593006987233748971"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1173645894669531975134457 | 11736458946695319751344573231707107911936505656439883691270466549396913399754858202763004010153263125302040072707345764427758852168843759822279642475567826 | 2025-04-16T16:51:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.964839 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2198679220710421135159470 | 2198679220710421135159470922184133233145457320814438384067255652933537347706608836373161492328508720723319502421160006246686829737649827216817433569419329 | 13246323074284811262965330925945467495180480091823556777795135414976842502920324461924437713924539252339672124222876800834557870988723677402069439315397820 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8540409796,
-0.1027909964,
1.3143553097
],
[
-2.1385088097,
-0.0422717882,
-0.0378788427
],
[
-3.1244408118,
-0.039957308,
-1.2029656372
],
[
-0.9679030235,
-1.0848003672,
-0.1481462685
],
[
0.0450933935,
0.0583769364,
0.0653368508
]... | [
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_1498"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8535/MD_7101076745541063308368535.json | null | {"dipole-moment": 3.4296, "electronic-spatial-extent": 1097.3328, "enthalpy": -422.535088, "heat-capacity": 34.47, "homo-energy": -0.24148, "homo-lumo-gap": 0.20331, "internal-energy-298K": -422.536032, "lumo-energy": -0.03817, "polarizability": 76.23, "zpve": 0.153924, "hash": "7101076745541063308368535560670357418739469722513242432262644807558791508505893100930149620394070389095837896051205311277035543987033994837181973484245537", "id": "MD_7101076745541063308368535"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174090921528947435909793 | 11740909215289474359097932562708924237339097580033404255369966236906734001225456564861588775609690360251954838181119032051682431181433892930560312806903514 | 2025-04-16T16:48:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.044768 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4215632775509970118289324 | 4215632775509970118289324749534224160995840216204238495927137420849354194565382383800718557051166192104280942643599749016352114334418195875967387026832378 | 5685183668286780003249387292797993565740248297579618751653600884120693676506229092727785886033432089318524352383628568229298739956308223827230505587623311 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3988102934,
1.3410652244,
-0.5374764044
],
[
-1.2245576094,
0.147128293,
-0.9503783622
],
[
-0.1289906423,
-0.0124298442,
0.073379242
],
[
-0.4538642467,
-0.277636206,
1.5020914583
],
[
0.6011847185,
-0.5482670492,
2.5659397416
],
... | [
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_0433"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0544/MD_1062119888959422318850544.json | null | {"dipole-moment": 0.9789, "electronic-spatial-extent": 1119.4377, "enthalpy": -422.503782, "heat-capacity": 30.567, "homo-energy": -0.22323, "homo-lumo-gap": 0.30664, "internal-energy-298K": -422.504726, "lumo-energy": 0.08341, "polarizability": 74.91, "zpve": 0.157425, "hash": "10621198889594223188505440006444490530344028784818415593574256377293791612529349055394761044849273890556419508133037134239695119781769435511425766620916566", "id": "MD_1062119888959422318850544"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174120851888919875197483 | 11741208518889198751974837711505197855518671098735766871765277290341230728109837112493121964570240925579037155370134418218339188879953497695791767875324911 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.630166 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4606173367163377762203054 | 4606173367163377762203054936902704594227954723297038729690885115616166696659382750020602505849299398776145334741119654461876566472482538733657266151085602 | 2131315642429228147206851531581478339533289897474452463925135901046447762611513892351679545550626944174802793558973114958978794534115021881711689281700767 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1067199327,
-0.0671916641,
-0.0374612592
],
[
1.4156310531,
0.0535774297,
0.0416868759
],
[
2.2107258718,
-0.6858085323,
-1.077374729
],
[
2.7502471826,
0.6672597823,
-1.6055641772
],
[
3.9905124734,
1.2063340397,
-0.8627664779
],
... | [
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_1676"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1447/MD_1089811050752017518331447.json | null | {"dipole-moment": 3.1701, "electronic-spatial-extent": 1043.7475, "enthalpy": -422.523577, "heat-capacity": 31.887, "homo-energy": -0.24245, "homo-lumo-gap": 0.22308, "internal-energy-298K": -422.524521, "lumo-energy": -0.01937, "polarizability": 74.83, "zpve": 0.155692, "hash": "10898110507520175183314479390777426812742127401580170134061430334184593394117124445401489224403614250072904278364343858426970993604489825207887989912908720", "id": "MD_1089811050752017518331447"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6273761556319834002663500 | 6273761556319834002663500034388654995763922001421513673449938072794846967699129077988719643589436124666918144629366315316150676737219385796510800448288763 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.94609 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7794422994890188439220870 | 779442299489018843922087084369860818685663108412771333100970960326996265443993566445901496360704332440342553075192905565941672825660688397878381036788430 | 39075239000200205767247071356649709471259149085638957391467909425462501992459912258024930414340187617447833644423383481061901332813867258528313161577539 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.14033888,
0.0670649234,
-0.5945787689
],
[
1.2012858409,
0.0655061155,
0.4986494721
],
[
1.7046521646,
1.4062133922,
0.721710978
],
[
3.0504003295,
1.4026425782,
0.3222231604
],
[
4.0431600844,
0.530956046,
1.1759479138
],
[
4.7... | [
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_4059"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5322/MD_6139212008254150876245322.json | null | {"dipole-moment": 1.8003, "electronic-spatial-extent": 960.4824, "enthalpy": -422.539754, "heat-capacity": 28.328, "homo-energy": -0.22629, "homo-lumo-gap": 0.31843, "internal-energy-298K": -422.540698, "lumo-energy": 0.09214, "polarizability": 73.67, "zpve": 0.159374, "hash": "6139212008254150876245322515010927824315974851547678075257467816787318990346205100518915255150597958891583986027511827383400276501696282451022986862088988", "id": "MD_6139212008254150876245322"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6275451246448206680197690 | 6275451246448206680197690199478549757675109443451923337900634689122858931634932392918459296831812304144600429743181726956827830953894418783721012497241362 | 2025-04-16T16:06:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.373817 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4229273141785175372382492 | 4229273141785175372382492333408927647476214628408343499221041629490323054712537464515712202851624255288858380623821131659121520088996155946439917167210113 | 8404089146682830988016928910416444599807931179747067879079118359170526210823965432886647773187674693904945841586816128967566286815662505933596237324519507 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0193173979,
1.6704037716,
-2.3271345238
],
[
-2.0586255372,
1.832303608,
-1.2249842013
],
[
-3.1585227021,
2.8649290346,
-1.5433457312
],
[
-2.530558271,
3.8482246312,
-0.6972010488
],
[
-1.664312413,
2.8490615695,
-0.1173687602
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1699"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1154/MD_1294548475068347513591154.json | null | {"dipole-moment": 2.2808, "electronic-spatial-extent": 1223.1673, "enthalpy": -422.475539, "heat-capacity": 34.786, "homo-energy": -0.2444, "homo-lumo-gap": 0.26916, "internal-energy-298K": -422.476483, "lumo-energy": 0.02476, "polarizability": 76.06, "zpve": 0.154098, "hash": "12945484750683475135911542999144085733267866740569653673019220463820809102338850884724060900852175586976079899253642383983569162942740780506858986196463900", "id": "MD_1294548475068347513591154"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6275131803514050943346250 | 6275131803514050943346250186490207088850604926508591537789014435688727523415713005963017661371353688572155581803514295337334381089764449865018433881114404 | 2025-04-16T21:51:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.470526 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6832312672556981389495501 | 6832312672556981389495501941945413793319790906357477366738042278876110168022589129493271525007427474839350192250250691530840166215082888653875167788533754 | 138945509621829974518629820056859790752129784349199732849964470356954348747748651115723678651557830481954131702185498501193163059222835558864354686803935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4685143008,
0.9307437459,
-3.7313721344
],
[
0.5604565046,
1.9063860496,
-3.6776087005
],
[
1.4281510052,
1.6899309202,
-2.4304376179
],
[
0.5373493081,
1.7348542491,
-1.3258707936
],
[
1.1308407657,
1.3960110809,
-0.1081511826
],
... | [
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_1388"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5206/MD_1191703753996078586855206.json | null | {"dipole-moment": 2.4275, "electronic-spatial-extent": 1656.1515, "enthalpy": -422.477706, "heat-capacity": 35.712, "homo-energy": -0.25725, "homo-lumo-gap": 0.29248999999999997, "internal-energy-298K": -422.47865, "lumo-energy": 0.03524, "polarizability": 78.73, "zpve": 0.154061, "hash": "11917037539960785868552060571377511441953525681876644371181943779048130663877821312229963650802086602011046993241887323936684875933607910977695864344051455", "id": "MD_1191703753996078586855206"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6285732788610259030653509 | 628573278861025903065350910561867067969711368003691004933403892202676642660639976168456218442196038474445457473671849778023625093724129624609116680683311 | 2025-04-16T15:45:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.502663 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3693646599610081924623713 | 3693646599610081924623713719321375634336477760209409482042009929742243618394741770262384955978362188355004700438073312288265403808075737533471613352706257 | 9544235687188260187494647276832769132230324837232094242557961162728519354924395437382547411308414585180425162042859684138903449712090616746029856231412827 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3962221537,
0.7683421107,
0.1230109489
],
[
0.048269401,
0.1302394983,
0.1857074915
],
[
-0.2276751261,
-1.1849722233,
0.1952633837
],
[
-1.67972293,
-1.4211237837,
0.2588401997
],
[
-2.2601996993,
-2.4846758086,
0.2767075009
],
[
... | [
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_5668"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1381/MD_8309442496927125750751381.json | null | {"dipole-moment": 3.3235, "electronic-spatial-extent": 1339.9037, "enthalpy": -422.59056, "heat-capacity": 33.756, "homo-energy": -0.23251, "homo-lumo-gap": 0.19219, "internal-energy-298K": -422.591504, "lumo-energy": -0.04032, "polarizability": 79.96, "zpve": 0.156242, "hash": "8309442496927125750751381346191294940264443277055038309734672096265984057413541083562120781560643564465484829548126365483100075755555000848829321008695220", "id": "MD_8309442496927125750751381"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175959066067666082619202 | 1175959066067666082619202359409308413073930409377547557377180602915087584626731563444017351427439988152156005213761712056752986732814236199338529169723252 | 2025-04-16T20:32:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.99128 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2834163735119350717005050 | 2834163735119350717005050975210046407479204378158862965805739395485617971542786689435252929860348879838009317796980860833548427252353199085453767906084941 | 1116726619627038936009390865699774442664952903805106423719959217249967414789019120228567766872093276864921721179727994588584625330231141845088505330843563 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.2354701637,
-1.5031779271,
0.5807019433
],
[
-2.272757246,
-0.7898519398,
-0.155920972
],
[
-2.2737943691,
-1.2655027951,
-1.6310833421
],
[
-0.7891429087,
-1.7034432865,
-1.5051280104
],
[
-0.7603659364,
-1.2058327842,
-0.0198092127
... | [
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_2339"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5841/MD_9874527512582482650575841.json | null | {"dipole-moment": 2.0383, "electronic-spatial-extent": 1063.6889, "enthalpy": -422.574604, "heat-capacity": 31.885, "homo-energy": -0.2323, "homo-lumo-gap": 0.21407, "internal-energy-298K": -422.575548, "lumo-energy": -0.01823, "polarizability": 74.49, "zpve": 0.157149, "hash": "987452751258248265057584104829008491969158264939879181158756865476354414091355620486225356541919382716354305397123944772798862719166847291029708452188403", "id": "MD_9874527512582482650575841"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1176402806781784797607616 | 11764028067817847976076165418639378184494300813421157460691369258148252738876714227740642435046736939386326004514902974038980501714434133750569451770317342 | 2025-04-16T20:10:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.228599 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7622764531503685760392353 | 762276453150368576039235365439869129891752741915046677400108173739168565854928887204089903097011104340486497694114797137823079276020218760517463020581429 | 3749275712945472133001524425024932473567907540414233879546864574647310598552197658873158050965002656306435268253579399591726617214245024081600020253407857 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.58162323,
-0.1253208118,
-0.8983642642
],
[
-0.0319450295,
-0.1235440851,
0.1389228097
],
[
-0.8159453902,
1.0668733808,
0.6299025149
],
[
-1.8493929578,
1.7366467112,
-0.3240686016
],
[
-1.5310898618,
3.0477271221,
0.447488044
],
[... | [
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_0795"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5190/MD_1692677351027640357195190.json | null | {"dipole-moment": 3.0026, "electronic-spatial-extent": 1072.3489, "enthalpy": -422.547478, "heat-capacity": 30.289, "homo-energy": -0.24429, "homo-lumo-gap": 0.21406, "internal-energy-298K": -422.548422, "lumo-energy": -0.03023, "polarizability": 75.04, "zpve": 0.15783, "hash": "16926773510276403571951904477645354922489274753670196399824463958453185177920671418050146379340898391558484392776229678987626797922203120922238392112562", "id": "MD_1692677351027640357195190"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1176634011353956178843406 | 11766340113539561788434066254789410745598252881106605243318934805415815927208191027802915734530070063242771165850001439985146161867974959438234619278713936 | 2025-04-16T20:11:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.486191 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2446007875606926214800450 | 2446007875606926214800450698654931017630762109681389221050950793531768410776159200508492506648095878597937533094671920940341238235366447677791344797223299 | 10887334578482980611562037211379484950266008094887540954790806981631486851591188483755316801908924688642667683030656719876609456515864418824441344118409903 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4994342785,
0.6578238193,
0.126703938
],
[
0.4627813297,
-0.1737012662,
0.6217371375
],
[
-0.4025369373,
0.504896998,
1.6962111664
],
[
-1.5772786767,
-0.4034876228,
2.0897132845
],
[
-2.5891970804,
0.0517173312,
3.1075406271
],
[
... | [
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_5556"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7859/MD_2716745445276075927057859.json | null | {"dipole-moment": 2.1673, "electronic-spatial-extent": 1147.3769, "enthalpy": -422.520059, "heat-capacity": 30.926, "homo-energy": -0.2573, "homo-lumo-gap": 0.31816, "internal-energy-298K": -422.521003, "lumo-energy": 0.06086, "polarizability": 73.57, "zpve": 0.15794, "hash": "2716745445276075927057859580094722851761194548780996620525144992066364827423450293642704453681049251288975849121585254711782934137337488329635147663104671", "id": "MD_2716745445276075927057859"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1176590885082034181797792 | 11765908850820341817977921712664844523402583940852097298710995560648140440420229526682012362941053752596534511212705952060654053289497677449600687074684542 | 2025-04-16T20:58:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.00669 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6644284827554527329080787 | 6644284827554527329080787023836339845283440738463286490860384007187161266668489448810686017083500440960827359259546502711554231728525114730020674679862691 | 8712593710647321792517184226415627240182437561719479268166518362915740338792453663814198196693585467728571819056222442037729614895717763998495124859316730 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1414445191,
-0.1894025779,
1.2673229541
],
[
0.8968104158,
0.198308075,
-0.1943337228
],
[
1.7104225897,
-0.6360854726,
-1.1852132849
],
[
1.2027612435,
-2.0660444061,
-1.4683399314
],
[
2.0030099672,
-2.6926557474,
-2.5529738046
],
... | [
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_5438"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3230/MD_5564909392989591666973230.json | null | {"dipole-moment": 4.3492, "electronic-spatial-extent": 1248.6469, "enthalpy": -422.536558, "heat-capacity": 33.589, "homo-energy": -0.23518, "homo-lumo-gap": 0.22965, "internal-energy-298K": -422.537502, "lumo-energy": -0.00553, "polarizability": 76.45, "zpve": 0.155607, "hash": "556490939298959166697323022421718209992823208895195205139487703476336294757141828179223491402703789165064368581988597684387029475734732121315817540936901", "id": "MD_5564909392989591666973230"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175460892427948246482091 | 11754608924279482464820916734997722947642252306004518360828640163526520890675647444098641105339585689030083588566649237838401678181862134778936542448578934 | 2025-04-16T16:46:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.462063 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9490018659108511092099431 | 9490018659108511092099431772340279555728567809044928396803466062746547198211043009233999599128631473282150660423495769508424133014177141005038208245349633 | 13051707291085180296162016760368214568206837365738010495136182928262306210679822854437884749592726541537881573334899568968215973154260866695161670501056746 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4351474248,
-0.2293662967,
0.0841775268
],
[
0.0204174818,
-0.2289781387,
0.2446660648
],
[
-0.449061105,
0.6130432257,
1.264952147
],
[
-0.1009343382,
2.092137304,
1.1502649275
],
[
-0.6002661989,
2.7126719256,
-0.0729530778
],
[
... | [
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_4891"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7240/MD_4975602007995379649057240.json | null | {"dipole-moment": 1.1665, "electronic-spatial-extent": 1274.4629, "enthalpy": -422.477761, "heat-capacity": 36.891, "homo-energy": -0.23099, "homo-lumo-gap": 0.27716, "internal-energy-298K": -422.478705, "lumo-energy": 0.04617, "polarizability": 77.13, "zpve": 0.153269, "hash": "4975602007995379649057240031896118260834931626889076596716937944114204151371288364389981613485943801832342845061113023189230853704710427064298479135207935", "id": "MD_4975602007995379649057240"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175009651111024068174606 | 11750096511110240681746061407640246263007601070553550006328242460559754625231373796733956675938453300580665035646397120233918273936954828816989006993148068 | 2025-04-16T16:21:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.736263 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3268916412081101413337596 | 3268916412081101413337596159050386412168748584897126533175817391079199057678998186042597410568094171006295211390149049178780338849187873165902115853779376 | 641781886867045533112268557531105682589341443437277847936843744895214246014896200337710022454360628752060832821275794247581512736418491228125140987602051 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0359155046,
0.1617393599,
0.2151932688
],
[
1.4730292663,
-0.1535454484,
-0.1164225536
],
[
1.9623048114,
-1.6452655482,
-0.013685898
],
[
3.2353866564,
-1.1039716676,
0.6357199488
],
[
4.0244708022,
-1.7853447646,
1.5435895758
],
[... | [
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_2114"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2224/MD_3281165791515272485692224.json | null | {"dipole-moment": 1.2515, "electronic-spatial-extent": 1021.0991, "enthalpy": -422.530111, "heat-capacity": 31.952, "homo-energy": -0.23708, "homo-lumo-gap": 0.31541, "internal-energy-298K": -422.531056, "lumo-energy": 0.07833, "polarizability": 74.45, "zpve": 0.156842, "hash": "3281165791515272485692224169777565717447541971900519718461332062799321919556546779958887180237487307839720726421089193209025641717004928071545581980111475", "id": "MD_3281165791515272485692224"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175018024132059369979779 | 11750180241320593699797795343388368044669776266561184558262233291938613895164191297738101325236751672154161232255471400416337750187045228835661577746549405 | 2025-04-16T20:18:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.807974 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1266989191406872796608957 | 12669891914068727966089571596232950605336966847566176220505487286059703812765141338265879103748553828547815918067439275378106106833855774669532661492981396 | 9355752747620323435009541509619823705885330924454227443154988586897887274745084667993867953663883977731938096440495094172439545603427616283814094901146960 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2686684523,
1.1509026999,
0.5991891319
],
[
1.6695526254,
0.6623800575,
0.3442874189
],
[
1.8462936986,
0.2057832031,
-1.0221694584
],
[
3.0051674391,
1.0463367267,
-1.2191768047
],
[
2.9896251511,
1.5146657466,
0.2404871691
],
[
... | [
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_2361"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9048/MD_1332181355749654435569048.json | null | {"dipole-moment": 0.356, "electronic-spatial-extent": 1010.7935, "enthalpy": -422.495945, "heat-capacity": 29.978, "homo-energy": -0.23694, "homo-lumo-gap": 0.29688000000000003, "internal-energy-298K": -422.49689, "lumo-energy": 0.05994, "polarizability": 74.24, "zpve": 0.157313, "hash": "1332181355749654435569048633713657326975904892605865890831461805616373019281035183522384145305569079406750357702809360454127598981794517680939187287595594", "id": "MD_1332181355749654435569048"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175521335050602694292634 | 11755213350506026942926346332966772318430329725179356636153965690696616267173794319976898658263203092489489254961037723220029473173678452003564259848349680 | 2025-04-16T16:03:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.233715 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4316271931088002148524792 | 4316271931088002148524792831254482482647076135406709268897126052597172549250356386269500866707347072837696159190765936232480953416451257866495414566528355 | 7519328865946468243291786227319635041281536248144942227474332876195830216479587452857145730208890365662605620953551995813204191484585492771511493887237680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9538623874,
1.0666510569,
0.0965577105
],
[
0.9441451032,
-0.4436757094,
0.167972009
],
[
1.8461624681,
-1.2422681682,
-0.759142442
],
[
2.6707534051,
-0.5564859555,
-1.6467637956
],
[
1.4431035601,
-2.67325022,
-1.1065513012
],
[
... | [
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_2737"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1156/MD_8804076362059717669351156.json | null | {"dipole-moment": 1.823, "electronic-spatial-extent": 1039.5583, "enthalpy": -422.546022, "heat-capacity": 34.707, "homo-energy": -0.22614, "homo-lumo-gap": 0.2422, "internal-energy-298K": -422.546966, "lumo-energy": 0.01606, "polarizability": 76.2, "zpve": 0.155503, "hash": "8804076362059717669351156991013852934118059543497766788140418138591915185304440561064352281972751085425270111847087651749790920986684209218561289304470904", "id": "MD_8804076362059717669351156"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175248316451809763845492 | 11752483164518097638454920203263972568925218593855907239232760794235352790258673818292602765687735612175578714607043190175446861432527028337791711281457907 | 2025-04-16T21:57:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.179202 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6103996961250867809903329 | 6103996961250867809903329559606685350653756782275665115108408371487853887025573038656342748853238509081682965733310549768695140811309402354996442658048280 | 149195455958373263834080813020811302710155411018987378541991047634192114118240441731341513436373196589717884521655464867823666363050947075412342002413179 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1908315403,
-0.0124747214,
0.4276244809
],
[
0.0416578185,
-0.0529321779,
0.0994175599
],
[
-0.7614833275,
-1.2395231504,
-0.4238179689
],
[
-2.2248993353,
-0.798508092,
-0.2604409383
],
[
-2.0772665901,
0.735139769,
-0.362055131
],
... | [
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_0682"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6885/MD_1162900991692654310336885.json | null | {"dipole-moment": 4.4094, "electronic-spatial-extent": 1302.7939, "enthalpy": -422.581024, "heat-capacity": 30.7, "homo-energy": -0.26159, "homo-lumo-gap": 0.27785, "internal-energy-298K": -422.581968, "lumo-energy": 0.01626, "polarizability": 75.05, "zpve": 0.158148, "hash": "11629009916926543103368850974570903526541317365925585244270514659711734377956854011022626039727592351221363926842708121406525770012432915894190865486073793", "id": "MD_1162900991692654310336885"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175970171631109652865800 | 11759701716311096528658007027445193190800397530129571452668490249750232217335554393985570933808607870246088515181952405308563098588245545858094882332874613 | 2025-04-16T21:12:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.924929 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4444410729010284840824110 | 4444410729010284840824110365268362671284234787579034142422590636740181135507683873855588212799911980485703333828309464437810707722084991487553521489126771 | 9260731302984422612510454879413425360193349422523377335664496831806161880462105662308064006481086129564271491997316892043008021956883873389773354475608486 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3682184578,
-0.1668990348,
0.3063983104
],
[
-0.7794894799,
0.4406713542,
0.8504533766
],
[
-2.0433648664,
0.1643280831,
-0.0272699041
],
[
-2.365309988,
1.6458744428,
0.1134852847
],
[
-2.9336050427,
2.8532662722,
-0.6191714958
],
... | [
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_3934"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4324/MD_8147880552544720344124324.json | null | {"dipole-moment": 1.6526, "electronic-spatial-extent": 1053.2903, "enthalpy": -422.501341, "heat-capacity": 30.067, "homo-energy": -0.23824, "homo-lumo-gap": 0.31303000000000003, "internal-energy-298K": -422.502285, "lumo-energy": 0.07479, "polarizability": 75.01, "zpve": 0.158211, "hash": "8147880552544720344124324223307102748999667329735653143438067968761929926809027026285568915015725466558872499622904980918930653221501938332162806260399848", "id": "MD_8147880552544720344124324"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174483377489910788284034 | 1174483377489910788284034202177014860941694435136408997734199370946413328674564320863573066948504569025847861271722592189240055781590904180132317696298708 | 2025-04-17T17:56:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.030636 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7985282056898717278331325 | 7985282056898717278331325476977865105768372333802439227609242454788815061477245042231657547145200104677846295289805478030189702479500631043752526369325042 | 4821009982525212634580926143617372261052606725652430845694651411830057403213375392156271097989838197454456013369912161175680527668926009894111826230875615 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0507718087,
-2.3777983816,
0.9769576734
],
[
-1.0215811775,
-1.0720491099,
0.257294064
],
[
-1.7768972903,
-0.9282866865,
-0.9758830533
],
[
-2.0081966135,
0.0240565854,
0.056633174
],
[
-0.9332096953,
1.1252545704,
-0.0984071506
],
... | [
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_1915"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3832/MD_8350200245174565623173832.json | null | {"dipole-moment": 2.705, "electronic-spatial-extent": 1109.1093, "enthalpy": -422.537022, "heat-capacity": 35.308, "homo-energy": -0.23398, "homo-lumo-gap": 0.21056999999999998, "internal-energy-298K": -422.537966, "lumo-energy": -0.02341, "polarizability": 76.07, "zpve": 0.153417, "hash": "8350200245174565623173832598500711176397988536748718272221568602213728154689181018536249059607677603303249705101155849420722711345570959493985765059138710", "id": "MD_8350200245174565623173832"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174495253053684828076712 | 11744952530536848280767125466577600273109617493084799158105019391900264540560606146697606462633418679770042823011361451174077118072332619672600032706223953 | 2025-04-16T22:04:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.542183 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1282785000473093947440502 | 12827850004730939474405020378944350507246309204765359331607999941387333449340534697335542281128403264436303959612225916651361274503722850901354316949041038 | 10398369094024963837289619175594701442788880776430363006426633531494960368680577215217891288747732634672333211140733365367244483075056240447906827283864243 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.142613632,
-1.9292326417,
1.5894830324
],
[
0.2580018222,
-0.9649451902,
0.6392387344
],
[
-0.2558794525,
0.4292448977,
1.021749324
],
[
0.0028884438,
1.6208932088,
0.0716961951
],
[
-1.0738891835,
1.4294627586,
-1.0391359467
],
[
... | [
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_5506"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6318/MD_1148944884098165874206318.json | null | {"dipole-moment": 3.9371, "electronic-spatial-extent": 1094.1021, "enthalpy": -422.55961, "heat-capacity": 30.252, "homo-energy": -0.24382, "homo-lumo-gap": 0.22502, "internal-energy-298K": -422.560554, "lumo-energy": -0.0188, "polarizability": 74.86, "zpve": 0.159063, "hash": "11489448840981658742063184241567757301129927578441508286436075463122718514702697243338040308314082040276520248960524672335943903837636976980568417812691239", "id": "MD_1148944884098165874206318"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174483861781699516019712 | 11744838617816995160197121232339965725459982905244116837326647514368598618709093768838324489958711826378682266988619802053934180558350303999138372753995957 | 2025-04-16T18:47:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.835939 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9657765148332090374563700 | 9657765148332090374563700855282060724367768949680392616613723242881506356926960437968122718178186287364987413102449972613733023146174645356108220060923211 | 8010383545856993107893130505763367272241971173892578622865041619481095914393671964777067325792513462224298315180765055560855672345147517645279026472702329 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0996280263,
-1.4056514779,
0.9689036344
],
[
0.6783827305,
-2.8164670311,
0.5880252803
],
[
-0.2716676883,
-3.3442488817,
1.130016667
],
[
1.4637608492,
-3.5705454293,
-0.4414898226
],
[
1.8699825542,
-2.8558073764,
-1.7322752333
],
... | [
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_1079"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3498/MD_1111173518804312767313498.json | null | {"dipole-moment": 2.3146, "electronic-spatial-extent": 1187.463, "enthalpy": -422.529695, "heat-capacity": 33.77, "homo-energy": -0.24444, "homo-lumo-gap": 0.23004999999999998, "internal-energy-298K": -422.530639, "lumo-energy": -0.01439, "polarizability": 75.52, "zpve": 0.15486, "hash": "11111735188043127673134983300207772237530263502741197851146018815705557448593565443167433419813960100016109606019823210295500527026859283619853577495102589", "id": "MD_1111173518804312767313498"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174302832610700296048210 | 11743028326107002960482102177850228919426798912520238231809312504638251870293493436712606723711294287008008290850001001278499447892899634221388327045292330 | 2025-04-16T21:27:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.805625 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8333306899420713075200870 | 8333306899420713075200870628837913238514121196692139058362743171352253741510838400783380449981814906701469037529043429834565601304816476960641413369810644 | 7504547633366422430156396242785490727571666543598792203071828936140778609977922549383004659555015714477465861463282730681906739624950290046982816470891826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.482538717,
1.5722435485,
-1.895534593
],
[
2.078159101,
0.391993028,
-1.4803633452
],
[
2.1647594397,
-0.7477215165,
-2.4752531816
],
[
3.4246674826,
-0.0196564182,
-2.1054386803
],
[
4.0873942539,
0.9293956842,
-3.0481869438
],
[
... | [
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_1658"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0892/MD_1256835707274657011720892.json | null | {"dipole-moment": 2.4153, "electronic-spatial-extent": 1373.105, "enthalpy": -422.528751, "heat-capacity": 33.91, "homo-energy": -0.24159, "homo-lumo-gap": 0.21266, "internal-energy-298K": -422.529695, "lumo-energy": -0.02893, "polarizability": 79.85, "zpve": 0.155076, "hash": "12568357072746570117208923928844901662424353232245165800487452277135419421567249436628434887412490996352367209759686035750597897603903245014317959168184971", "id": "MD_1256835707274657011720892"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174241637756880352915296 | 11742416377568803529152962113619090529917893049623540411805555243450344235237014869911886377942663963300654870863933414167162507704470435282829948042346297 | 2025-04-16T17:30:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.420965 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1311693562649588185449692 | 13116935626495881854496929277212531796651429286789457518958741134451232282966764445732152742632388015003636622227273542873036539379849700944391743983295818 | 964318590936763344947094327635883477021785586872860792829062631270041979064136334915828910138158365626264025238207199183317575291938394522887704001758686 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3495214638,
-0.2431094254,
0.0579610966
],
[
-0.0510326555,
-0.1568475068,
0.2558286388
],
[
-0.4334119561,
0.8929735329,
1.106645229
],
[
-1.9748593437,
0.9052905613,
1.1703917561
],
[
-2.297865469,
0.5040288477,
2.6236903908
],
[
... | [
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_5824"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8615/MD_9598962888906274514798615.json | null | {"dipole-moment": 0.7162, "electronic-spatial-extent": 1347.2342, "enthalpy": -422.514246, "heat-capacity": 33.62, "homo-energy": -0.25987, "homo-lumo-gap": 0.29542, "internal-energy-298K": -422.51519, "lumo-energy": 0.03555, "polarizability": 78.42, "zpve": 0.155898, "hash": "9598962888906274514798615173220912138584627752530844568298424259090267162559522593748028068051196890374414630320689274249211619792281021901941143951907729", "id": "MD_9598962888906274514798615"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174570640966447951737837 | 11745706409664479517378375406688772626547088595507425579749224547333890044685054326096673234400603946968528249628726293014602559515124060867199053372839302 | 2025-04-16T21:17:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.497837 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1163897789696119540987711 | 11638977896961195409877113953975806678964936097655897578411379474144950814206243988201292397468047146961077809918854949670379684793154836748255682648782891 | 11677031102485245602481218344877641523752358736828347256982185427758972479973412399955699510601668001353254072275483343120194760992146636842354046477931217 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3406117492,
-0.3325519186,
0.1094448463
],
[
1.2733710332,
0.7855158324,
0.4522493946
],
[
2.0284639947,
0.6682943176,
1.6643079815
],
[
2.3501198417,
2.0786432688,
1.4817868202
],
[
3.3113523944,
2.0188436278,
0.2830842164
],
[
... | [
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_2217"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6406/MD_7656467780699741702596406.json | null | {"dipole-moment": 0.2655, "electronic-spatial-extent": 942.0129, "enthalpy": -422.521443, "heat-capacity": 31.226, "homo-energy": -0.23879, "homo-lumo-gap": 0.32315, "internal-energy-298K": -422.522387, "lumo-energy": 0.08436, "polarizability": 74.26, "zpve": 0.156501, "hash": "7656467780699741702596406757861314055480186197273096970966552486414662560123037479019774325539740179359503445615487415955114406201109245451061971036141315", "id": "MD_7656467780699741702596406"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1174801104495269857938562 | 11748011044952698579385622926354816801585957839393297446772807435251493849289874044222492596222374232765331589125508175870024751672645282396149550775149297 | 2025-04-16T15:40:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.179483 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1550107559306878766202509 | 1550107559306878766202509106989106987562064597479642201758683191130656407072645709591617950617739116194006973795431025387497164220793854282483450632574794 | 12359725715956045929486083245405978337507621804003761855806335575826678455509516547323591391735187048349091044330760626036418923167178794282453266549761307 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2317030501,
-1.4226087436,
-0.2870112
],
[
1.1646615664,
-0.8595629177,
-0.3348509462
],
[
1.7508876402,
-0.2177809668,
-1.5679999824
],
[
2.3407813431,
-1.5071357548,
-1.0532097548
],
[
3.457739858,
-1.3838049768,
-0.0156071736
],
... | [
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_1992"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5929/MD_1238557214284012914985929.json | null | {"dipole-moment": 1.7201, "electronic-spatial-extent": 924.8166, "enthalpy": -422.548016, "heat-capacity": 29.017, "homo-energy": -0.25, "homo-lumo-gap": 0.3413, "internal-energy-298K": -422.548961, "lumo-energy": 0.0913, "polarizability": 73.15, "zpve": 0.159347, "hash": "12385572142840129149859297497013771702724097825359336015571537426505101186624104693263454970704512338271304682706080734711309046403927109383238871654162980", "id": "MD_1238557214284012914985929"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1175458378763761154894063 | 11754583787637611548940631557377216251784973176868188287717315293898210556054397225174734490872810096430169352461572764758382876876997599990524048787488082 | 2025-04-16T15:42:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.469674 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1322866952143684585563352 | 13228669521436845855633526862348980270462631813435054539250109681783189332100733623839850369488701592452424688699357109643160488125375087514976427680626604 | 9414827968132677086464755630376954568072011823145389540584393462324569238222863356338464592937069616775177801056757069273722933137704270887161207183186767 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.2758179879,
0.0583007929,
-1.2188278354
],
[
3.3983601497,
-0.9839460831,
-0.5450291468
],
[
3.9303732216,
-1.6402656601,
0.7029783712
],
[
2.8216390475,
-0.629327617,
0.8250245814
],
[
1.4794447334,
-1.0849738064,
1.3176208488
],
[... | [
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_1659"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4516/MD_2925240636236925939014516.json | null | {"dipole-moment": 4.325, "electronic-spatial-extent": 1132.8811, "enthalpy": -422.516151, "heat-capacity": 33.682, "homo-energy": -0.24334, "homo-lumo-gap": 0.22972, "internal-energy-298K": -422.517095, "lumo-energy": -0.01362, "polarizability": 76.63, "zpve": 0.154285, "hash": "2925240636236925939014516644445008469763564217840006886046720902524782492245656214512222134426372311622629463914791688780491337479388806371857966076835054", "id": "MD_2925240636236925939014516"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6303028437889218378236315 | 6303028437889218378236315267104355907748763523316012846706577113307207649670654374278167845939342827007047284736873842394758317570538223240042245676783330 | 2025-04-16T21:14:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.148008 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8602969420050432125127374 | 8602969420050432125127374963817831615064266614271424350344893462625970369522402870536613934023430197281212191630435556953643351357935950666621851379109465 | 12482160304712299001591108935002264979782307375005700712644372913678747785431249396068894585398349914565808183679093278119143789645565522225201166210006494 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5867455217,
0.0038555694,
-0.0895118175
],
[
0.1332007923,
-0.0571682816,
-0.0822293552
],
[
-1.0704417054,
-0.104274788,
-0.0729285196
],
[
-2.5115087199,
-0.1224783955,
-0.1091542425
],
[
-3.1538991847,
0.5684247406,
-1.3077083276
]... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_4913"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4360/MD_3916964478245974048534360.json | null | {"dipole-moment": 2.1373, "electronic-spatial-extent": 1446.4854, "enthalpy": -422.499252, "heat-capacity": 37.25, "homo-energy": -0.24425, "homo-lumo-gap": 0.27233999999999997, "internal-energy-298K": -422.500196, "lumo-energy": 0.02809, "polarizability": 81.6, "zpve": 0.152994, "hash": "3916964478245974048534360104907592030495755814786759483311558671702701113015393936679048211538255089827307379750437383341784774272037821085973879099803167", "id": "MD_3916964478245974048534360"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6291623387715355378930625 | 6291623387715355378930625291678394499327693109780474329017001350618309131112469522168169236106212815672140078429372478729567357073964359857799234288547401 | 2025-04-16T18:18:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.735311 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4529625081554302725989604 | 4529625081554302725989604047345152450602644645889442307626626518366334295113881355095451245502135994961563792998949648656098792120455650865821449118643067 | 12640407879133203251732169535639588611133347787250362674262572433149030821147297529666171608833861156922150865073401507378478927441401290084748692340583182 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9474133102,
-0.4724695215,
-1.0452468645
],
[
0.9830939409,
0.2576285268,
0.279656659
],
[
1.798162273,
1.4576600895,
0.2529194583
],
[
2.4731308497,
1.0885074214,
1.4632537976
],
[
3.8316015616,
0.3972123461,
1.2258799134
],
[
... | [
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_4266"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1050/MD_3043963477196498555121050.json | null | {"dipole-moment": 1.3623, "electronic-spatial-extent": 1104.1358, "enthalpy": -422.527664, "heat-capacity": 32.017, "homo-energy": -0.25225, "homo-lumo-gap": 0.21769999999999998, "internal-energy-298K": -422.528608, "lumo-energy": -0.03455, "polarizability": 76.24, "zpve": 0.155813, "hash": "304396347719649855512105023553165728340986286676199020784127721464744905349348602668919473345156457635279020412918433159287753665811548232996395848683447", "id": "MD_3043963477196498555121050"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6291229785297571334912033 | 629122978529757133491203368962771790292421175277166444330331058553261312841271944958392093133701181779184142813167217296211934471869471751732240663972109 | 2025-04-16T19:56:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.603618 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1218898731231124921506283 | 12188987312311249215062834034908142917209860945971780914214437924270744608811380613071031585720282855259412640812193102328272127485322051257759098141275513 | 3022040512237884557037533597078187088505396861375791705823929478208022484788832093421325693567312856871530996821701364207412081984846639376070461626404974 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5895598056,
2.4531447326,
0.8478253052
],
[
-1.7137738417,
1.2945472519,
1.330812794
],
[
-0.5712242678,
1.2288329821,
0.4548998368
],
[
-0.163426608,
0.136462681,
-0.227799336
],
[
0.800157179,
0.233028502,
-0.9406054479
],
[
... | [
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_3525"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2807/MD_5605045186501524244962807.json | null | {"dipole-moment": 4.0484, "electronic-spatial-extent": 1184.9558, "enthalpy": -422.5946, "heat-capacity": 33.028, "homo-energy": -0.25838, "homo-lumo-gap": 0.26165, "internal-energy-298K": -422.595545, "lumo-energy": 0.00327, "polarizability": 78.37, "zpve": 0.15648, "hash": "560504518650152424496280724150601725338805953702152888045248674718808149622371571686530375160761660699269197376259502547064069072626026780006727861656996", "id": "MD_5605045186501524244962807"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6296549374596354913277687 | 629654937459635491327768712651806735010369684943607774966876739467121750580828085041865563647945015991111682667103552841216809097572966127359050919240230 | 2025-04-16T15:44:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.482689 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5231797333582360355478601 | 5231797333582360355478601937975315192992877323364007659265320450970738730283679119782991579765814272110296971386776740199719299867308322615950152331651941 | 13379498830545515439260695605939289094850496218833346553955483472469698744178610428458425687131938052069556996214019861838432168971146777981948673576084918 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.118020792,
0.8861012547,
0.2007590374
],
[
0.1752594901,
-0.1440382248,
0.4657775681
],
[
-1.2367688354,
0.2942049264,
0.2188644727
],
[
-2.0794292612,
0.998673474,
1.2478667707
],
[
-2.5778188974,
-0.3059539606,
0.6871933064
],
[
... | [
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_5125"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4750/MD_1093700226196676655094750.json | null | {"dipole-moment": 2.5614, "electronic-spatial-extent": 1125.0275, "enthalpy": -422.483058, "heat-capacity": 30.89, "homo-energy": -0.24319, "homo-lumo-gap": 0.30424, "internal-energy-298K": -422.484003, "lumo-energy": 0.06105, "polarizability": 74.51, "zpve": 0.157535, "hash": "10937002261966766550947507431084250632439228625982955449465669551071070485972061978004006857603133194247972570474958691867459247566751249347913122400041539", "id": "MD_1093700226196676655094750"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6283417321770472919815941 | 6283417321770472919815941551792153835614266529479448745881374062946200186441178858762676590145261083436944412215053071684115382187500152655528498529064963 | 2025-04-16T20:10:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.058754 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8859462173330451223527401 | 8859462173330451223527401414303089616586007295681967436612007240636990549255149343762231744861292140505905524921332607425656482728502935606572758240902520 | 2009275900499714475088686182658985176739943316435077860300810476256355348425094429451038490340862922953970432112731645857556247639753846416459322660871486 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8606540186,
2.81197989,
-0.311339876
],
[
2.5006557272,
1.8215887506,
0.6863733078
],
[
1.4110337466,
0.8752707243,
0.1956906812
],
[
0.8900105554,
1.8256506471,
-0.7372831845
],
[
1.5032775007,
-0.6009205546,
-0.0787360131
],
[
... | [
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_0482"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2499/MD_6361055601158580742892499.json | null | {"dipole-moment": 2.2029, "electronic-spatial-extent": 1069.6706, "enthalpy": -422.504634, "heat-capacity": 29.312, "homo-energy": -0.2122, "homo-lumo-gap": 0.27642, "internal-energy-298K": -422.505579, "lumo-energy": 0.06422, "polarizability": 75.08, "zpve": 0.15847, "hash": "636105560115858074289249986532622007156047828402105917639954850552719621805792329232070621208476887075091232999524844699057969754595388665453680619012681", "id": "MD_6361055601158580742892499"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6283854936174615268738611 | 6283854936174615268738611921068550365997664927999615071754930340593578057893623329950491153484937951065505865094531562640765960800717231135577708027201733 | 2025-04-16T16:52:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.051543 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4425948257298678779720948 | 4425948257298678779720948004994580374480869839329581041017399422544938906883745953876103152608558008170168354603662080483567706383163415830360005917998476 | 5267572441067851552621098571824519784210824252131791665451036047805038012604621767624496611437873158972024872984844797620947067637761563460894821301962884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7520107227,
1.3833945494,
-0.0410650106
],
[
1.5413472929,
0.0856739144,
-0.0364713188
],
[
0.0496518787,
0.0718048418,
0.0273708037
],
[
-0.8302856638,
-0.5751739259,
1.0940015165
],
[
-2.0888563074,
0.2570272301,
1.3177114082
],
[... | [
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_0366"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8900/MD_9449766825396390084348900.json | null | {"dipole-moment": 1.3909, "electronic-spatial-extent": 974.754, "enthalpy": -422.505819, "heat-capacity": 29.372, "homo-energy": -0.23289, "homo-lumo-gap": 0.31231000000000003, "internal-energy-298K": -422.506764, "lumo-energy": 0.07942, "polarizability": 74.72, "zpve": 0.158443, "hash": "9449766825396390084348900750145275203139993911202542750537948745932021727627183987602242148770383421797951952327025492581808325612443636003817718309914262", "id": "MD_9449766825396390084348900"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6282703796376978190865644 | 6282703796376978190865644255941060382926709766405172052492597266950490112154244153983304864383833888859849239502798212164898750008146857635577694866751690 | 2025-04-16T17:55:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.646648 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8806431331014375170798029 | 8806431331014375170798029778805075419810526518447495993584522357907927497910793114500715139124178379952103931596297160888156803811404042659998126803492964 | 9259251123394860759092764734125025685164021618444291374862632671105710514684140580149824247539229966686255912628649900836903703971030533136909884733368126 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4377704754,
4.5554546907,
-1.6416942045
],
[
3.0280610748,
3.3716494313,
-0.8747971006
],
[
2.3737828842,
3.0841936956,
0.5006655108
],
[
1.5483859692,
1.9219747975,
-0.1338808337
],
[
2.4903387356,
1.98125393,
-1.3766261403
],
[
... | [
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_1612"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5113/MD_1193587058379473741765113.json | null | {"dipole-moment": 3.3129, "electronic-spatial-extent": 1381.7391, "enthalpy": -422.558153, "heat-capacity": 34.046, "homo-energy": -0.24802, "homo-lumo-gap": 0.21105, "internal-energy-298K": -422.559097, "lumo-energy": -0.03697, "polarizability": 77.55, "zpve": 0.153959, "hash": "11935870583794737417651137755187035157543326289453994967068347838187608519945201949379529697902174713259372978575318495770429981500882967734694064144582082", "id": "MD_1193587058379473741765113"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6281808089536912384939786 | 628180808953691238493978693720487293037493442083774255889008954568319181546836671743824464170269889257460817513918345898171069616462517448133491854877509 | 2025-04-16T18:07:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.546609 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1216881925274626481770598 | 12168819252746264817705982424056972618170675522330339171991849420237419580024885638691425560748961577394733125066369446037331352366258534245366104093908570 | 3915498889491576202721523586978024047846161161011740100987838407473622813698940701290709041241362930652625349348870369981169179976641076816704232899529817 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3759996674,
0.2359668189,
-0.1640845164
],
[
-0.0161417861,
0.4017581995,
-0.001152384
],
[
-0.3873170238,
0.6635919113,
1.347179705
],
[
-1.9026002962,
0.6941118292,
1.4132131562
],
[
-2.5742797571,
1.8887964412,
2.1006909081
],
[
... | [
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_5938"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2082/MD_9233348899312381559022082.json | null | {"dipole-moment": 1.7113, "electronic-spatial-extent": 1286.5095, "enthalpy": -422.481279, "heat-capacity": 36.436, "homo-energy": -0.23756, "homo-lumo-gap": 0.28453, "internal-energy-298K": -422.482223, "lumo-energy": 0.04697, "polarizability": 79.25, "zpve": 0.15404, "hash": "9233348899312381559022082839366763717254798467406428067133341192097086857196299893871675197487929615549529996350574964069293245536398246679432038998115680", "id": "MD_9233348899312381559022082"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6281257361989058934080318 | 6281257361989058934080318816547231519520129057236674775858002902962577566697556067774583585786445582739304151201894012061813880541046027796069288359045388 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.826151 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4978212813832001120039411 | 4978212813832001120039411283032440821625691561963782182988818975854982029402392670732792123169448711242599518112076122181869042915077179957154195769265476 | 13346020801740113939307801052241808406045356421633488831354162912565659492939172584214956280918368266058977525052004255458098917293209583271117694589593034 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9392312612,
1.1878143286,
-3.0330546697
],
[
-1.0886651446,
1.3644232986,
-1.5158859357
],
[
-1.8771661436,
0.2535286688,
-1.0788590857
],
[
-1.7736468485,
2.6280787259,
-1.2007220322
],
[
-2.3249787628,
3.6537823466,
-0.900809233
],... | [
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_1207"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9125/MD_3795130954169146482609125.json | null | {"dipole-moment": 2.0528, "electronic-spatial-extent": 1194.5881, "enthalpy": -422.49161, "heat-capacity": 35.969, "homo-energy": -0.24638, "homo-lumo-gap": 0.27559, "internal-energy-298K": -422.492554, "lumo-energy": 0.02921, "polarizability": 76.58, "zpve": 0.153873, "hash": "379513095416914648260912566463887170775463064906936978229381998801968394543192580203175763868908337023796490309963607676781038899608008597327594750635992", "id": "MD_3795130954169146482609125"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6281543487515806959650933 | 628154348751580695965093346698509087107820115878959923839497789840262591962081525187779194116910502184838102872775936526081763681673553401509347370337403 | 2025-04-16T19:05:33 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.048967 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2933312602393886425348632 | 2933312602393886425348632119615234258377599676855869300146616246254214856966844759518638773966588770523300754754137087816816982182644221555797058819641809 | 4717550259332926813578551485468974270329975540437615796623602123722126813122706560199893325710367844837973267790758511520676612957812388549184631717707759 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3851903823,
-0.0012248228,
-0.0580090357
],
[
0.0100576943,
-0.019982722,
0.2574416765
],
[
-0.3707350129,
0.6997593996,
1.4183558681
],
[
0.1041551027,
0.0448674391,
2.7042820768
],
[
-0.2331206389,
2.222177652,
1.2480328428
],
[
... | [
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_4827"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2542/MD_1648512481258886912782542.json | null | {"dipole-moment": 1.9919, "electronic-spatial-extent": 1036.8908, "enthalpy": -422.466619, "heat-capacity": 32.009, "homo-energy": -0.23104, "homo-lumo-gap": 0.30931, "internal-energy-298K": -422.467563, "lumo-energy": 0.07827, "polarizability": 73.89, "zpve": 0.155278, "hash": "1648512481258886912782542463988500362065616959989742702707006678216453340151911425449372006350061355612895484960091919252285199982222746079650116863107988", "id": "MD_1648512481258886912782542"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6281474630523789638431231 | 6281474630523789638431231942120718824486399428729303077042184017816483154557647353794715380101984746321442899893174408584793866080186437003021231844820008 | 2025-04-16T17:29:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.73961 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1167846486358107855981735 | 11678464863581078559817358602052866471030352901949558591510719486821420025690369014427502842778892071717464603273692810828322255143113292117954548036696 | 10671213041539374532377665789716370364595291572374594017275930625283181091854122170895404080072364651603317747120518336328619908050536798412854264681974253 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2901433512,
-0.0829853608,
0.3953702607
],
[
-0.5695962284,
0.5029189522,
1.3131628856
],
[
-1.9295048504,
-0.074476279,
1.4898910307
],
[
-1.7861498409,
1.3372726825,
0.937430315
],
[
-1.9598873323,
2.4786597046,
1.936431817
],
[
... | [
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_2037"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2406/MD_1182300395425013729802406.json | null | {"dipole-moment": 2.3752, "electronic-spatial-extent": 991.0022, "enthalpy": -422.53072, "heat-capacity": 29.867, "homo-energy": -0.23417, "homo-lumo-gap": 0.29757, "internal-energy-298K": -422.531665, "lumo-energy": 0.0634, "polarizability": 73.59, "zpve": 0.158819, "hash": "11823003954250137298024067733192163202117871395204246588170648109790553269590031404809916925920535496889810599720216937060357387390680992554678999324915774", "id": "MD_1182300395425013729802406"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6287122722677417466600939 | 6287122722677417466600939238770217720568971960085309229050639216245447193367042338003783391454721390970432805198755650315726542651880418269945675157508881 | 2025-04-16T17:29:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.816175 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2183208625520633769296098 | 2183208625520633769296098175572313437558778648823235128946195929073441067259441734673640812381753085322827277425474357307715553326153394664870330201750547 | 330757097950344898680436823632069606105978442207776942278296628953701849491147597777434188446151005743076887898012718889991027996878517894540118502156240 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.876042253,
-0.7730876352,
1.3377299424
],
[
2.0563210347,
-0.0218852323,
0.281574283
],
[
2.2599984966,
-0.5885681618,
-1.1194611509
],
[
1.3766792339,
-0.0795730269,
-2.2903037598
],
[
0.2588637276,
-1.0366801209,
-1.8274465572
],
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5522"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6383/MD_1315175487498135442666383.json | null | {"dipole-moment": 4.6153, "electronic-spatial-extent": 1212.2117, "enthalpy": -422.568697, "heat-capacity": 30.526, "homo-energy": -0.25931, "homo-lumo-gap": 0.27503, "internal-energy-298K": -422.569642, "lumo-energy": 0.01572, "polarizability": 75.04, "zpve": 0.158195, "hash": "13151754874981354426663835944194719266166683586607262739256440279909759358626260259153137220419578939532738963097850618421110896188910559315465473945356963", "id": "MD_1315175487498135442666383"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6287654815197207319743686 | 628765481519720731974368618236276413571429418897791954356485999102012349346657705564794389994868540422230430187933177379261585144467298256890807804473055 | 2025-04-16T21:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.630284 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1413708430328922878137336 | 1413708430328922878137336387624388253306382327577947365209637223559507994429067154031009384718973796352472819469558502992267445785076297007830445561743021 | 9535607642798942220292789016670874387349635887952904525138708053196490074280504470660427538021047760231356810583295628405296666314601547525856333425395533 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8194873073,
2.8436399989,
1.3589243424
],
[
-1.4345162895,
3.0580742436,
1.4265102469
],
[
-0.8136898951,
4.2283769537,
0.6104912953
],
[
0.3094765885,
3.2629182078,
0.1373884569
],
[
-0.5202628722,
2.0586740854,
0.6356151389
],
[
... | [
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_4442"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6974/MD_5357692487550282654326974.json | null | {"dipole-moment": 0.932, "electronic-spatial-extent": 1378.617, "enthalpy": -422.484621, "heat-capacity": 34.668, "homo-energy": -0.24641, "homo-lumo-gap": 0.27212, "internal-energy-298K": -422.485565, "lumo-energy": 0.02571, "polarizability": 77.31, "zpve": 0.155021, "hash": "5357692487550282654326974449574512131996609092338475932160907228294918747443440918950962267364373143425465893716994712611180448734488285041001568697992859", "id": "MD_5357692487550282654326974"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1176782188993602764972776 | 1176782188993602764972776380979393326408800414975896570127471394937808290148232927386492469225243419605341741826709584042069400311955699375154262713242415 | 2025-04-16T21:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.590691 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6273819395993979486858884 | 6273819395993979486858884141833655746801403106826632926833212218129351097638014640470674322960765572333335370015137774833335842472327705233075539108853695 | 7285761249555027493107912905558197782040838711908424320619111444089716111853027504389981268936316532053669521981222094822217692789940767996371069037488835 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8116261892,
0.8640361295,
0.7577597513
],
[
0.2164451913,
0.3001405206,
-0.2300117837
],
[
1.1595547053,
-0.6579910082,
0.2191145452
],
[
1.9324450144,
-0.3230088652,
1.3643877592
],
[
1.1187969812,
-0.5029467222,
2.5694764095
],
[... | [
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_0639"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5104/MD_6594617171552750476135104.json | null | {"dipole-moment": 2.026, "electronic-spatial-extent": 1141.9191, "enthalpy": -422.486487, "heat-capacity": 31.789, "homo-energy": -0.23888, "homo-lumo-gap": 0.26124, "internal-energy-298K": -422.487431, "lumo-energy": 0.02236, "polarizability": 78.66, "zpve": 0.158014, "hash": "659461717155275047613510433516982611683089670224603039076525016129924997234889366741933570910093633191039625099413223268908643892791000274148445466118232", "id": "MD_6594617171552750476135104"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1176815696003591198355482 | 11768156960035911983554822307101366924154270039311297684586838198538574013259831021532499000290429407927271477720711690354256321778474953295510825232231578 | 2025-04-16T17:15:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.831304 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5346155649337597149993251 | 5346155649337597149993251163109333707808429537452065383237410891747576166217287188778810937072961609221411225676591311503211920999889146603335999591105260 | 3658631451036784278187652375462799048525042695617708926650107446103633448473068707489081066557446533994544687214341086508306151031486391911195886296565935 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.279534543,
0.4937119722,
-0.8796011769
],
[
-0.0714741891,
-0.0370572769,
-0.5179531926
],
[
-0.3640506658,
-1.2535512292,
-0.0501732804
],
[
-1.8349782977,
-1.4493263617,
0.2048932125
],
[
-2.1690428071,
-1.7016120445,
1.5739338396
]... | [
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_2564"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0908/MD_2280423541902742052770908.json | null | {"dipole-moment": 2.0329, "electronic-spatial-extent": 1116.3521, "enthalpy": -422.569466, "heat-capacity": 29.882, "homo-energy": -0.24766, "homo-lumo-gap": 0.26241, "internal-energy-298K": -422.570411, "lumo-energy": 0.01475, "polarizability": 76.49, "zpve": 0.158638, "hash": "2280423541902742052770908435858453090676227513158117651543089501928960565985716088819740494296723247980214968775100732655690435884451785085795624916029553", "id": "MD_2280423541902742052770908"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1177363034647476938630633 | 11773630346474769386306336090138282627918922450667991675433405408048928719490169109315162154733500198237797483626534931240289850151041948827825165464540585 | 2025-04-16T19:02:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.34412 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5940244897164216944894794 | 5940244897164216944894794521418829193542387402290628950269839467124616164546438033680463746650178321810543455252393220307642040637919058523395059011373851 | 4491079306188752604334275850436004113109569947780732278089269547115396329710719875345846038690739612184272097196014200003104866056763272889558241266178649 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7649059683,
-0.5987403126,
-0.2320021771
],
[
0.5382070974,
0.785575686,
-0.0378325855
],
[
0.0219639145,
1.0945536536,
1.227619473
],
[
-1.3053050493,
0.6040454892,
1.4124235895
],
[
-2.1839737664,
1.7164576749,
1.2728739253
],
[
... | [
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_5788"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9648/MD_7678963770094579291729648.json | null | {"dipole-moment": 0.8548, "electronic-spatial-extent": 1029.4677, "enthalpy": -422.515892, "heat-capacity": 29.368, "homo-energy": -0.25083, "homo-lumo-gap": 0.33799999999999997, "internal-energy-298K": -422.516836, "lumo-energy": 0.08717, "polarizability": 74.34, "zpve": 0.158415, "hash": "7678963770094579291729648873449976228672721962071591981484517971908354192819201082379027724620115223212327830501618019107550511540175269080181011173534926", "id": "MD_7678963770094579291729648"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6308139377803271049747095 | 6308139377803271049747095431554482292429019618793290883993831815832927177205534288840098954217856295757212978985065788055261089881670298521924773167907660 | 2025-04-16T21:51:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.302251 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6475195379888769755570828 | 6475195379888769755570828376222737065384784419367047304027054983546603128578964238408110272698643233825207608609017945522252203417552704475804590274739260 | 2406987853194585652169402510784836310503606110998113262209941669237269824532162360009469446866333434805765074700244939262406670360457863496762515889259784 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.4778229081,
1.7642622704,
0.5219962518
],
[
-1.1589924112,
2.1010472976,
-0.9159290635
],
[
-1.9339653699,
1.8547301139,
-2.2046808323
],
[
-1.4351212736,
3.0893837188,
-2.7621609693
],
[
-0.754462189,
3.434418532,
-1.5317009137
],
... | [
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_0113"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0656/MD_5304750949206819668680656.json | null | {"dipole-moment": 2.5597, "electronic-spatial-extent": 1167.5762, "enthalpy": -422.475379, "heat-capacity": 30.639, "homo-energy": -0.22816, "homo-lumo-gap": 0.29426, "internal-energy-298K": -422.476324, "lumo-energy": 0.0661, "polarizability": 76.04, "zpve": 0.156598, "hash": "5304750949206819668680656622882318230182981558636108685326008184878817841953830062271399933075782232279061846856982123716307024426048463659987234659842819", "id": "MD_5304750949206819668680656"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6315265603957406617408023 | 6315265603957406617408023509123217234751239737718422563055546312077739165479337557381700853187389446125514772673502564956000626723518010907317882044313802 | 2025-04-16T15:44:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.863232 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1168955987728058227536550 | 1168955987728058227536550767837214124874836555256252787954072150623246787708651446151450750102877693941640392905734463516195868677612856489270406612849926 | 6146953698160065796384055364402182469863144850688531354067408768114141499228089149951507139625403463459889051567204961456799658803512366057226776655686312 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7403779508,
0.2942466397,
2.5916820011
],
[
3.1080585592,
-0.5505843722,
1.3742608547
],
[
4.5134211135,
-0.5373566324,
1.1431857403
],
[
2.4735241446,
-0.0238955076,
0.0655524292
],
[
2.9093322742,
-0.8742052927,
-1.1511941792
],
[... | [
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_1252"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8138/MD_9067491649217201938708138.json | null | {"dipole-moment": 3.9525, "electronic-spatial-extent": 1472.8501, "enthalpy": -422.527035, "heat-capacity": 37.85, "homo-energy": -0.24665, "homo-lumo-gap": 0.22899, "internal-energy-298K": -422.527979, "lumo-energy": -0.01766, "polarizability": 78.36, "zpve": 0.152143, "hash": "9067491649217201938708138118954421926727328929948538834185805723795338025387542529605866344856482357303313607302953444790922096930821957227611764567556541", "id": "MD_9067491649217201938708138"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6315032128445870331516237 | 6315032128445870331516237369707765485443213601734372873988395393005428303597612748958381475959359445591685676767103932271816734405225778893371404245344645 | 2025-04-16T20:27:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.080442 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1063462004456970672827366 | 10634620044569706728273668400764100736228724983608005365590578913640636782449590784877695574547334030372519322418046981549141048404591156358167139042312846 | 2157867614326680582909625979723168543199798047660627938691791955463693437144364721676149338243498021212203985445464984076711661345956646997416093698839913 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7550662858,
-3.4145787873,
0.8693608035
],
[
-1.4236316596,
-2.2887853919,
1.6264781441
],
[
-1.6871612388,
-2.5999355051,
2.9669996025
],
[
-2.3791860823,
-1.3390484852,
0.9512454694
],
[
-1.0093919858,
-0.8387139526,
1.4215655584
]... | [
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_4905"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5896/MD_8993412215710861382915896.json | null | {"dipole-moment": 2.0154, "electronic-spatial-extent": 1165.993, "enthalpy": -422.500316, "heat-capacity": 38.366, "homo-energy": -0.24593, "homo-lumo-gap": 0.28942, "internal-energy-298K": -422.50126, "lumo-energy": 0.04349, "polarizability": 78.95, "zpve": 0.152897, "hash": "8993412215710861382915896944949466349230284427668462917175398575272913209950681713213979320443273707027884747775493460015330606520795469809687379192932036", "id": "MD_8993412215710861382915896"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6305337929385943669344687 | 6305337929385943669344687535692643865044946523550748260711751857658155882857238867686831216722411669456613818938225026172312558636246530354293826688251844 | 2025-04-16T15:41:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.070782 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1009108380102048691871290 | 10091083801020486918712903177296429665932494734941913726877319518160493000238952230947138422822344308307377022019220886645761298885311948807048792444411556 | 8827385773376825050834639365796590302115382453084802255982870047622166837732325240699767931649637414551171771689957866935422623058495190570915750007078316 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0202743664,
1.0103945718,
-0.0385963432
],
[
1.014251048,
-0.5175402538,
-0.1387188045
],
[
1.7693595361,
-1.0554268718,
-1.3314725554
],
[
1.8487844061,
-2.5713425953,
-1.4982224367
],
[
2.4676850272,
-2.7663508571,
-2.7750436298
],
... | [
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_5190"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7857/MD_6002107549440295380987857.json | null | {"dipole-moment": 2.1968, "electronic-spatial-extent": 1033.5411, "enthalpy": -422.505408, "heat-capacity": 30.412, "homo-energy": -0.21526, "homo-lumo-gap": 0.29119, "internal-energy-298K": -422.506352, "lumo-energy": 0.07593, "polarizability": 73.29, "zpve": 0.15709, "hash": "6002107549440295380987857092744258942176999222482671446998119888467308413423357753319063933404720819495474003107446693189459223596758344722940175600609631", "id": "MD_6002107549440295380987857"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1177729739543656511500361 | 11777297395436565115003615161923706223981769232131888607034724772734656242700000326339144904392665393043841357764458806109159501482345888295194680943646006 | 2025-04-16T19:57:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.782894 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1069639330298339674718775 | 10696393302983396747187756854262370708518007929553492975180402014941593258439230201442034992065134529541678385314038104195204189933722605635986726945045109 | 12293553669238330405945414940487027241162077798551074430892285036223219678404053600701408467815995524119520594024012613177922384398387282808057355307478090 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4117504421,
-0.0512707601,
0.0249976104
],
[
-0.0096835938,
-0.0772622322,
0.0682197974
],
[
-0.559793539,
0.5550331111,
1.1450155423
],
[
-2.059530195,
0.575600474,
1.4576802847
],
[
-1.4422781836,
1.395341189,
2.6119919904
],
[
... | [
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_5218"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3351/MD_1281057636589948536013351.json | null | {"dipole-moment": 0.6907, "electronic-spatial-extent": 1015.2372, "enthalpy": -422.456331, "heat-capacity": 32.528, "homo-energy": -0.22777, "homo-lumo-gap": 0.31466, "internal-energy-298K": -422.457276, "lumo-energy": 0.08689, "polarizability": 75.27, "zpve": 0.154892, "hash": "12810576365899485360133514835415050787676278521319143760429362247907278313639096308852678007027810226477405441285475480485766991753010800958770901395819346", "id": "MD_1281057636589948536013351"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1177723329527187756623434 | 11777233295271877566234340144397759296813282037143977099902765420512799103884011180448866975686988441956764226858226168339442655257799311116875228391755028 | 2025-04-16T20:09:39 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.228817 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1720715077252993880438935 | 1720715077252993880438935744750447712998467585470511612033917384578782542993525834925743979297623798792216336786582669525316798109891605967138738026976356 | 111984599400903051496871342756181692535700340912533368375302284273905976621609916519133267719291282669161521598957627403221537627581555495219721109797760 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6764287295,
0.0139675059,
0.572359573
],
[
0.6824091253,
0.5928579823,
1.0874495874
],
[
1.8592709092,
0.191060222,
0.4205936562
],
[
1.886556834,
0.8163810295,
-0.8567273503
],
[
1.13195169,
2.1673064032,
-0.7339663999
],
[
0.... | [
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_0295"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1601/MD_1334218273144741619131601.json | null | {"dipole-moment": 1.5782, "electronic-spatial-extent": 912.4582, "enthalpy": -422.550486, "heat-capacity": 27.012, "homo-energy": -0.24338, "homo-lumo-gap": 0.31399, "internal-energy-298K": -422.551431, "lumo-energy": 0.07061, "polarizability": 72.86, "zpve": 0.160796, "hash": "13342182731447416191316016470192461657404486522423975071954083891369772064956897183755882486861160622052921562239448119750496794105575850160540668130573951", "id": "MD_1334218273144741619131601"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1177509532156877500923594 | 11775095321568775009235949340103489465660417534757981862384877452763773426001345170092366721995248794668057113947113949108097722429426563679325082839197941 | 2025-04-16T15:45:10 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.738649 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6171946023071172959630346 | 6171946023071172959630346490746465956385089347625377529084991329949220934651952222105393160722354589833750043017356409759423493079919419833251257330688204 | 5685668600350358178253128336849805870364401075711027710752301239620909106261645851592844812910385928352610919251775142555868945475222238063970139293408505 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3529173361,
-0.030239604,
0.602966709
],
[
-0.7569686325,
0.72831881,
0.1873530372
],
[
-2.1456732992,
0.0521033043,
0.3134660006
],
[
-3.0042547418,
1.0187080914,
-0.5271392648
],
[
-2.1079655627,
1.7001759142,
-1.4274151043
],
[
... | [
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_3364"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7558/MD_1323360341229214018457558.json | null | {"dipole-moment": 1.7968, "electronic-spatial-extent": 928.4044, "enthalpy": -422.568008, "heat-capacity": 29.682, "homo-energy": -0.23978, "homo-lumo-gap": 0.2395, "internal-energy-298K": -422.568952, "lumo-energy": -0.00028, "polarizability": 73.98, "zpve": 0.159997, "hash": "13233603412292140184575585976432131491040935810428939708997999425964380189049002470936947166575673696177536597399662742801772404882032255372723488974965811", "id": "MD_1323360341229214018457558"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1178445017630675567690284 | 11784450176306755676902845340242422391661388335238571813229382806598779609240931153561699699170519325895112031916930103572844482551907319768238145827357013 | 2025-04-16T20:28:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.313281 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5825091140494930163762179 | 5825091140494930163762179485707526432783788988736636535853406480845224138624225260321926695431821123704786540865694261938553293668009879525922960826948149 | 11469603491617477604925027175189321917966477740354518779896293846262876159688836628472330395332185745485490746214262524255535196722439241048985973082217802 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5410750898,
2.3936465817,
-0.1297059502
],
[
0.6086059724,
1.9912007457,
0.6230881602
],
[
1.443345722,
1.0208201627,
0.0306281551
],
[
0.9782652458,
-0.3057016732,
0.2793587156
],
[
-0.4340920703,
-0.4529218916,
0.3113548511
],
[
... | [
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_0615"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1439/MD_8438159406956974529751439.json | null | {"dipole-moment": 2.1579, "electronic-spatial-extent": 900.9766, "enthalpy": -422.553296, "heat-capacity": 28.484, "homo-energy": -0.23808, "homo-lumo-gap": 0.24276, "internal-energy-298K": -422.55424, "lumo-energy": 0.00468, "polarizability": 73.99, "zpve": 0.160764, "hash": "8438159406956974529751439581236788839655099058189306040611379874799658406423170311003712918963982856852907508953210334899799904172294664667961964518102914", "id": "MD_8438159406956974529751439"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1178494408725686408897094 | 11784944087256864088970942807564359617215999108164735841064430579926207762173633151589810812575273970693887685262831764557196655315912499529155197822754305 | 2025-04-16T17:25:18 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.026274 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9580046577414780495127167 | 9580046577414780495127167041348516188191421230027620772368774129329471721594903124944287213081568104813760076388955283885234715998622739082880979366443265 | 391848218381272814007073114427586767596946392782832368100074532388622051177875877177273990895568102117007566367729240699122070115002917352271663974240718 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.075040167,
-2.7661030341,
2.32742361
],
[
-2.1919027205,
-2.6246506377,
1.0877703392
],
[
-1.7146294162,
-1.2721840608,
0.9727776542
],
[
-0.2942386633,
-1.2328617984,
0.9460944882
],
[
0.1363667225,
-2.6746324781,
1.0564989166
],
... | [
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_3633"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7256/MD_9093744207991399603957256.json | null | {"dipole-moment": 2.972, "electronic-spatial-extent": 1278.6799, "enthalpy": -422.572815, "heat-capacity": 33.725, "homo-energy": -0.22646, "homo-lumo-gap": 0.20728, "internal-energy-298K": -422.573759, "lumo-energy": -0.01918, "polarizability": 77.87, "zpve": 0.154705, "hash": "9093744207991399603957256689848632088970222222614471047678863290958007983060080244193004037099101470445264929127712945033084793097692154681479903447278220", "id": "MD_9093744207991399603957256"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1178000414746531194874468 | 11780004147465311948744686812176545499559506022799774541866905677399237763032658792773941688172429024586282976675661714597778929082544477244955602425819694 | 2025-04-16T20:56:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.317063 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1745112983152666755948471 | 1745112983152666755948471763420175008210934133515423536224940415811029405321869736040052142513276944468391323993484661225317596564484593828686540218585284 | 4213937706574548602572131062123086128048602548652331556655967857873762420227122157183891834021248850283218406019573346822287470888151156369516849452097618 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1130206986,
0.5450288802,
0.4639839028
],
[
1.2144622477,
-0.0736189157,
0.0339541304
],
[
1.6342126212,
-1.3401857201,
0.8107051943
],
[
2.2250220164,
-2.245853222,
-0.2655861614
],
[
1.2553246476,
-2.91583554,
-1.2219126712
],
[
... | [
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_1673"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4164/MD_7352442539694810098754164.json | null | {"dipole-moment": 1.7028, "electronic-spatial-extent": 1090.6587, "enthalpy": -422.548956, "heat-capacity": 32.335, "homo-energy": -0.23407, "homo-lumo-gap": 0.2071, "internal-energy-298K": -422.5499, "lumo-energy": -0.02697, "polarizability": 74.87, "zpve": 0.155652, "hash": "7352442539694810098754164990004330491585170713912456702377325547275432677622790254034156272495182284267399031729685610701069988950630825231883421353382653", "id": "MD_7352442539694810098754164"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1178182726469398027318933 | 11781827264693980273189335025011433892659079900584680411601310877982719389610998317531553578915578030623517366528313382526308644315477130224908988622519343 | 2025-04-16T20:18:09 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.672834 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7240877549767698833598875 | 7240877549767698833598875830324383303548457049732832845505910279380518837966297757858114000082545883641765988013616733346945344657289003365702015116672749 | 820225851194176805512303729776619054263968806499884444658017054436780083974234939899965802129715235285452573104526827330799415135328621687909356666697617 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4251378245,
-0.113174775,
-0.1513438677
],
[
0.0190786353,
-0.0717287443,
0.0319058362
],
[
-0.4290216892,
0.6564362166,
1.1428274965
],
[
0.0800891789,
0.126912106,
2.3680825261
],
[
0.760530058,
1.1340113315,
3.0875019509
],
[
... | [
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_5732"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2566/MD_2476605414934588197222566.json | null | {"dipole-moment": 2.2526, "electronic-spatial-extent": 1150.825, "enthalpy": -422.5253, "heat-capacity": 32.357, "homo-energy": -0.22796, "homo-lumo-gap": 0.23204, "internal-energy-298K": -422.526244, "lumo-energy": 0.00408, "polarizability": 78.52, "zpve": 0.156021, "hash": "2476605414934588197222566603474364227491081699308377926252915020596647555754009256048341999855367850994868583360718884441341360703483606942704502118297620", "id": "MD_2476605414934588197222566"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1179269380581972162791019 | 11792693805819721627910195621403929124239853725941549747435016988401561220159855073803049280226169504854691055862325263672275979239511539007075743193161181 | 2025-04-16T15:43:10 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.293816 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1214072914685087277153259 | 12140729146850872771532597655587780722456607123307843213281592436012260557041808137176552522697909218943132756870711750775522340994485057823949582227813830 | 11657225750693813585854469308609186302391568549031992169734887485950953896617355229882846719994481416057884818397849235636238818263918935777802567962209313 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1851128269,
0.3778232068,
0.7155947299
],
[
0.0422162677,
0.1898004157,
0.4078121481
],
[
-0.816291978,
1.2104296555,
0.1345393003
],
[
-2.10356236,
0.6962128791,
-0.2508401213
],
[
-2.1442324754,
-0.7459550106,
0.2745682839
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0733"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2384/MD_1317117721418424272552384.json | null | {"dipole-moment": 4.1765, "electronic-spatial-extent": 1085.0977, "enthalpy": -422.586318, "heat-capacity": 30.079, "homo-energy": -0.26017, "homo-lumo-gap": 0.27106, "internal-energy-298K": -422.587262, "lumo-energy": 0.01089, "polarizability": 74.57, "zpve": 0.158817, "hash": "13171177214184242725523847525993293476114554084789840633662144709905788711150357692877888297903566941583442127328213403460139377644482837817579189990649393", "id": "MD_1317117721418424272552384"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1179776973268647666768904 | 11797769732686476667689041542376412981491229661534274136166140990870229094169964099065841621955103949196573935244612445192429052432348891055442531971676266 | 2025-04-16T19:03:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.088152 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2897680731521277354733454 | 2897680731521277354733454411331364580653121995649048348241064281396932464309653051120716062746141667246493751764077810471629955206174949845280448831025605 | 1905329712458057864814724942113734746903908320824463130666873007975012412756561433831871889761987415323780839721897797584541565212321654994489673129912694 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.4131618825,
-1.367989267,
3.2488881487
],
[
-2.1634056472,
-0.7575170054,
2.1911467434
],
[
-1.842355321,
-1.4052230341,
0.8372111509
],
[
-0.3910338493,
-1.2493747258,
0.3763542497
],
[
0.088192391,
0.1658267716,
0.0513091199
],
[... | [
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_4368"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7122/MD_5656042577502627665677122.json | null | {"dipole-moment": 2.1503, "electronic-spatial-extent": 1144.7288, "enthalpy": -422.577181, "heat-capacity": 32.655, "homo-energy": -0.23948, "homo-lumo-gap": 0.2212, "internal-energy-298K": -422.578125, "lumo-energy": -0.01828, "polarizability": 77.05, "zpve": 0.157496, "hash": "5656042577502627665677122150028823997038412372378222877394859992614201273190711089450510874998357565891503751942485624114026549673615616078716219174125708", "id": "MD_5656042577502627665677122"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1179638947400635997741300 | 11796389474006359977413003932437917768803392359214844616662494884960493007867750200225703217245040517288830982402798259889481090705989736207438268430415317 | 2025-04-17T18:48:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.429918 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1189408270558667089917939 | 11894082705586670899179393613680344463286756649151748514112377175103593603786085141334247103208035358208753537133556173997185140798318997006399831856215078 | 9228935036693170668210208679232862615597545419864908956248211331110003344953762067855161427445082941745537276239178938576738707983406524893700956569636521 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2626811058,
-0.3813681612,
0.0960182114
],
[
-0.7583979398,
0.5876542682,
0.1502488614
],
[
-2.2077600989,
0.0287104293,
0.279792986
],
[
-2.4635340592,
0.3268617838,
-1.2259563585
],
[
-2.2132637844,
-0.8470581615,
-2.1600988841
],
... | [
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_4079"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1878/MD_1271175674640593831091878.json | null | {"dipole-moment": 2.4831, "electronic-spatial-extent": 997.1181, "enthalpy": -422.518712, "heat-capacity": 30.19, "homo-energy": -0.22486, "homo-lumo-gap": 0.29289, "internal-energy-298K": -422.519656, "lumo-energy": 0.06803, "polarizability": 74.03, "zpve": 0.15804, "hash": "12711756746405938310918785410177933195951366251000809205326808869737176079918465479390209148422332839166239819788016964142571197587746302475418763337731350", "id": "MD_1271175674640593831091878"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1178684554544208850858597 | 11786845545442088508585976975638825630851394523573010670552684484966565482423657460108735733197001874959092327612263107345972329756124416416378083302151777 | 2025-04-16T16:05:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.123055 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1832553333274016553741313 | 1832553333274016553741313662111454876314909946218776461410369341634492337855451334294862770888622060923519376066897166267598098451434968446820312060238139 | 11756085573792380271202490678784976937138658393711242227400737717471738343483527163137288705427324143598337492368557824512032044532362338186945988000010975 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.4390859849,
0.7787510899,
3.2347732617
],
[
2.2105115779,
0.0454867585,
2.7011505525
],
[
1.1999444109,
0.9573339912,
2.3023723931
],
[
1.2070228602,
1.2719752038,
0.9340035006
],
[
2.5499228497,
1.1898040943,
0.1367885295
],
[
... | [
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_4063"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3439/MD_3977936917289113955443439.json | null | {"dipole-moment": 1.214, "electronic-spatial-extent": 986.2016, "enthalpy": -422.508851, "heat-capacity": 29.018, "homo-energy": -0.2393, "homo-lumo-gap": 0.34325, "internal-energy-298K": -422.509795, "lumo-energy": 0.10395, "polarizability": 74.6, "zpve": 0.158659, "hash": "3977936917289113955443439026499083754399647218099762416999064274448563010450630639318328184171833063044949423654811113577987151057341179269979403134101948", "id": "MD_3977936917289113955443439"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1179135767433167016008525 | 11791357674331670160085258291454622088551846319695000640096937181723051531797198792106425582608498168895188338006495178312359627869483592622258377501987036 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.433491 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1055943148919933905970580 | 10559431489199339059705804055281400041079991026056580239264558702982758735085062241071412947211292981596009021660939191618623422534139977142456505366299447 | 4904482140724659941198800785959268580735435187396536336948677337883042095209363485690680617346442329138595041542799915022061114211817569452442963227600753 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1368413048,
1.3803957045,
0.1991665691
],
[
0.1335046171,
-0.1277062132,
0.0853815046
],
[
1.5374561558,
0.1792028484,
-0.3366144416
],
[
1.2606509408,
1.0713387143,
0.816327672
],
[
2.1727765769,
1.9646525717,
1.592927288
],
[
... | [
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_0168"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4732/MD_5047578671069430956824732.json | null | {"dipole-moment": 1.9742, "electronic-spatial-extent": 972.5697, "enthalpy": -422.484195, "heat-capacity": 28.67, "homo-energy": -0.23283, "homo-lumo-gap": 0.30864, "internal-energy-298K": -422.485139, "lumo-energy": 0.07581, "polarizability": 74.6, "zpve": 0.15906, "hash": "5047578671069430956824732737021416277237372846197039245160874423936447558678362855345793609228188394069875100099539361247017540596560501671575497132078434", "id": "MD_5047578671069430956824732"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6321422274457371121720189 | 632142227445737112172018960630127862784007369897043543350137654579676982364561275426716410511461298435598246000760524113721182847444061284220245573224733 | 2025-04-16T21:43:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.342941 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1715554085268902821599854 | 1715554085268902821599854973259257698197734620639715853332696429689310871519449601280262657553168148975116786249285442497566435099017044365539547009537670 | 1194159022252715328244310496166179342096378079657299795876557671877019754285737385997194877387228692935851372805797052901213023363860333440972292917626947 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.0640332068,
1.2190007248,
0.4766884462
],
[
1.4600163047,
-0.1403116516,
0.1150622045
],
[
2.0314995369,
-0.7325567983,
-1.1485804728
],
[
1.7838177281,
0.1463750039,
-2.2907120781
],
[
2.8078573115,
-0.1908785235,
-3.2255816366
],
... | [
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_5260"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6692/MD_4216003006533094980926692.json | null | {"dipole-moment": 1.3851, "electronic-spatial-extent": 1022.3612, "enthalpy": -422.55218, "heat-capacity": 30.767, "homo-energy": -0.24256, "homo-lumo-gap": 0.24552, "internal-energy-298K": -422.553124, "lumo-energy": 0.00296, "polarizability": 74.59, "zpve": 0.157554, "hash": "4216003006533094980926692939470732040434247947236895022191536208261356037581410742678426827709048098924942009476171159728637541232986473824700454634953460", "id": "MD_4216003006533094980926692"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6324346106962429794425136 | 6324346106962429794425136242860973164096866151486195537218906321035575986742680321909978250512435948416520134176014175534838922903676172833380748261270721 | 2025-04-16T21:37:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.696272 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7941126392999983860365557 | 7941126392999983860365557127702929985099494578031465343406383893769710246002600322139763900973180869454212230506973377706971214569369441951427163920138546 | 6137055171044655365723541352003794735824470032535101501933701292127222176380664900833378389418128143149656924288113957412202202757632853287073715471511590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3579993622,
0.7359692277,
0.4466099405
],
[
-0.0541289157,
0.2643019204,
0.3223968258
],
[
-1.1773201919,
0.9680791447,
0.1017770649
],
[
-2.4373048914,
0.1391242697,
0.098382591
],
[
-1.930528521,
-1.3147172098,
0.175283031
],
[
... | [
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_2568"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6552/MD_8317441631374411343796552.json | null | {"dipole-moment": 2.743, "electronic-spatial-extent": 1141.3707, "enthalpy": -422.598259, "heat-capacity": 34.843, "homo-energy": -0.23892, "homo-lumo-gap": 0.19050999999999998, "internal-energy-298K": -422.599203, "lumo-energy": -0.04841, "polarizability": 78.32, "zpve": 0.155301, "hash": "8317441631374411343796552231743863616548297363604464910186466725757718135949268602370591195327795431765399165144556988003534084086967975658707876944533079", "id": "MD_8317441631374411343796552"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6323248836543506743531506 | 6323248836543506743531506683036574356541500972578198292305378255085220701156591751526790742091803345384926331404975053585113019213911366168369476276262113 | 2025-04-16T16:04:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.325109 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2277792968626471474399992 | 227779296862647147439999272497311703613727270506358229426678181069810309506688080910812295319955179601256538472305604516225211024168687911751473470737007 | 1446060178853596342293874263239704310048864615312344924269868576441944829274102183019674652787989654381049316242758315871358985962143723475719919080241962 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1005392772,
-2.2840473115,
0.6322740147
],
[
-0.7575858821,
-1.1674450477,
0.0326503228
],
[
-2.2281191199,
-1.2852207429,
0.4908709381
],
[
-3.2073955693,
-0.3613708835,
-0.1769309094
],
[
-2.9323994692,
0.6717483696,
-0.9707976213
]... | [
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_4344"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6876/MD_8347518356432255342346876.json | null | {"dipole-moment": 4.1047, "electronic-spatial-extent": 1131.5304, "enthalpy": -422.586638, "heat-capacity": 31.968, "homo-energy": -0.25861, "homo-lumo-gap": 0.25656, "internal-energy-298K": -422.587583, "lumo-energy": -0.00205, "polarizability": 76.68, "zpve": 0.1578, "hash": "8347518356432255342346876987664984768884426629956920106049200473684291222203979012235096857890208964778676201137888382990926066623775638184303970936767714", "id": "MD_8347518356432255342346876"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6313967227221236493364715 | 631396722722123649336471593711827516324980417373135328425821815913753748800424938303487449354639511341436792958529031678475622337933998503400906623118388 | 2025-04-16T19:04:44 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.222594 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1226052494968059627175752 | 12260524949680596271757521208176041073025882701698910114696718243547564424681607773614283665782134448029081316433561717431587533504752868647323820614423200 | 5214120866974057394398399287317975464261142136125348626605647620060429218606945442903023793925531989017530604284138612041656160969030546427692787458446125 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3514627318,
-3.5829666551,
-3.7388956399
],
[
0.1575234559,
-2.4944036371,
-3.7140914087
],
[
0.1431639028,
-1.5848910275,
-2.4978442113
],
[
0.7638824796,
-0.3750204136,
-2.8497326793
],
[
0.8854673149,
0.5369236896,
-1.7806816703
]... | [
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_0976"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3246/MD_1401874733579207148993246.json | null | {"dipole-moment": 2.8836, "electronic-spatial-extent": 1666.0906, "enthalpy": -422.506691, "heat-capacity": 31.989, "homo-energy": -0.25422, "homo-lumo-gap": 0.22669, "internal-energy-298K": -422.507636, "lumo-energy": -0.02753, "polarizability": 77.07, "zpve": 0.154865, "hash": "1401874733579207148993246680094788787964017175881342684679699741351884522634097682842793219390023115610889398689800735035501897105400087166850508268930862", "id": "MD_1401874733579207148993246"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6313882265108433015604334 | 631388226510843301560433428490243034828371329473492266834787230404062898388219115890819877536170864664795583484847429286115010172036989157806674519006776 | 2025-04-16T21:22:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.727465 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1063028914558696338583034 | 10630289145586963385830349559616049539343646155763926593087550146395358124713318168122777787563258633768883123261108315275132261030278361205991239417053747 | 13380882056551532057098200400091036358100672375233215662093507507607653140007212370172195777715668947936928015108876283908735111844019304989999149035781925 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8949582889,
2.0492682554,
-2.2966754366
],
[
-1.1708969357,
2.8144984285,
-1.0019130896
],
[
-2.5361764868,
3.2420219659,
-0.9781265225
],
[
-3.1710008551,
2.8305791885,
0.2272867954
],
[
-2.1354080072,
2.0305765343,
0.9610703234
],
... | [
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_4536"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5841/MD_9131483047145004360575841.json | null | {"dipole-moment": 2.5659, "electronic-spatial-extent": 1303.8418, "enthalpy": -422.561375, "heat-capacity": 32.973, "homo-energy": -0.23548, "homo-lumo-gap": 0.20138, "internal-energy-298K": -422.562319, "lumo-energy": -0.0341, "polarizability": 79.06, "zpve": 0.155078, "hash": "9131483047145004360575841330844964744048160309028169413772019455048282934240698927285735976436582585076367884621836963139462994435003499126928976156300902", "id": "MD_9131483047145004360575841"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6317546583077455225995870 | 6317546583077455225995870194083025178905000144565097560726480793790384757447981123875923404707680871022732343147152045387688317047038936140713110325930219 | 2025-04-16T20:52:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.694159 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7637347261167377328624841 | 7637347261167377328624841379490418999934239529969767797408777430345181659113779459453683092731066480696808054829068867643479224506598725863837884972347143 | 1540420894011864390098912929805761423283614113754574254998504099017192230582700778761434511278522162442942507183174548020652691585787430957056816375639680 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.846233655,
-1.066832038,
-0.3546806591
],
[
1.67152814,
-0.1012263999,
-0.3374772153
],
[
0.9201067262,
-0.0611961194,
-1.6549222935
],
[
0.9393238223,
0.1267559378,
0.9265937645
],
[
1.8514106094,
1.2628837732,
0.4508698554
],
[
... | [
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_1512"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5267/MD_7190941494480536799725267.json | null | {"dipole-moment": 3.5222, "electronic-spatial-extent": 1179.0226, "enthalpy": -422.56071, "heat-capacity": 35.731, "homo-energy": -0.24438, "homo-lumo-gap": 0.20889999999999997, "internal-energy-298K": -422.561655, "lumo-energy": -0.03548, "polarizability": 78.49, "zpve": 0.153363, "hash": "7190941494480536799725267935812120927210588320057681880615513185531544656266822491710263419381949531000285558012344507825078223408413283824685752959459279", "id": "MD_7190941494480536799725267"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6341622812493605770048140 | 6341622812493605770048140734979558054626737105809375223756439639697239647989956941320500653430497528782901499351921185824378281513722567415438429681082227 | 2025-04-16T15:43:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.469003 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8667167387236508859193224 | 8667167387236508859193224447960200675941578544286291479262993624314766730978241607577137771589818244369547921749335768123261404291532818431092769006909296 | 1020899863661275286030817288657784687801123793975362189107826082965934986875589170718745330661151449236954139624124087207179468108245283571270649609403248 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1805943981,
-0.053464535,
-0.2351281514
],
[
-0.0153097731,
-0.0232460718,
-0.1204388286
],
[
-0.9278022848,
1.210037459,
-0.1151351831
],
[
-2.3286506478,
0.5717313933,
-0.1464969258
],
[
-2.8274216279,
0.2204203236,
-1.5559613446
],... | [
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_0666"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8206/MD_5330765402164126182368206.json | null | {"dipole-moment": 2.3804, "electronic-spatial-extent": 967.2261, "enthalpy": -422.594872, "heat-capacity": 29.063, "homo-energy": -0.23345, "homo-lumo-gap": 0.21311, "internal-energy-298K": -422.595816, "lumo-energy": -0.02034, "polarizability": 73.34, "zpve": 0.159821, "hash": "5330765402164126182368206571135266766124222426718616039889670540844530793984286822086932587187090582289660065818925149226812209718434543065582112374894972", "id": "MD_5330765402164126182368206"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6341150366740522155122409 | 6341150366740522155122409087288184597622317873940055039511824212069201552764810649707151022550248360759086355990267307840417883929712189324435054440434573 | 2025-04-16T15:43:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.261144 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8806715602916536500372490 | 8806715602916536500372490270032746211111469024845945430402269483003925844373639677626005116504084431553944666427675008941449723005487578263483568958487248 | 5448680525155218942542829871472959470872388634704031089220289443401132191030748095126313618482191350787497166903725882469431751764267569577385773865506302 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6081927935,
0.241744593,
-0.6886283563
],
[
0.1202825009,
-0.2197098598,
0.3188795559
],
[
-1.0519956034,
0.3475450759,
1.0191585657
],
[
-1.3117258653,
1.8464894765,
0.9009180207
],
[
-2.2265977351,
0.9134235908,
0.2005348439
],
[
... | [
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_0824"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5405/MD_7036927986415842120135405.json | null | {"dipole-moment": 1.8274, "electronic-spatial-extent": 1192.9808, "enthalpy": -422.546025, "heat-capacity": 31.105, "homo-energy": -0.25086, "homo-lumo-gap": 0.22292000000000003, "internal-energy-298K": -422.546969, "lumo-energy": -0.02794, "polarizability": 76.56, "zpve": 0.157117, "hash": "7036927986415842120135405725911491030162285395754662460980294804085150144243043976791608814689958447630810680590429599313545081174136934240498699718685257", "id": "MD_7036927986415842120135405"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6336442203716404823145373 | 6336442203716404823145373753277893902040015587795717399102649505005103838991622941649883625418710283875702121586106492641226303525896332156663065059296877 | 2025-04-16T20:04:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.813208 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1029633332881851637526493 | 1029633332881851637526493570311306438754117861745588575506258799974525050768988177214467720329160144118078999364416295679407088085864718333883199561205662 | 12853936522396051755769235116348251675261299409701054788360816839195996657354672130579960421208999113940280734162211457770367486604776889243990817489153858 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.958669383,
-2.3517141261,
-2.1148240355
],
[
-1.6007866953,
-1.2881378238,
-1.4380554083
],
[
-1.5215661348,
0.0293131657,
-2.2443369623
],
[
-1.7161283356,
1.3016137216,
-1.3862336779
],
[
-1.1374198467,
1.0964716648,
0.0334438647
]... | [
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_4505"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9149/MD_5820328309597253874669149.json | null | {"dipole-moment": 2.4625, "electronic-spatial-extent": 1024.7892, "enthalpy": -422.569361, "heat-capacity": 30.866, "homo-energy": -0.23711, "homo-lumo-gap": 0.22288, "internal-energy-298K": -422.570305, "lumo-energy": -0.01423, "polarizability": 74.33, "zpve": 0.158821, "hash": "5820328309597253874669149858526296295708969275082139623156530565489015443572471165458394390572799360143807861638323352599991113990194329240801071665220456", "id": "MD_5820328309597253874669149"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1180450897342699440897831 | 11804508973426994408978315449151447404284622934785508118973736948429791292514133488965819650984964866939769629935546990893675167834280334501656398474702747 | 2025-04-16T16:02:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.559997 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1081606739235878582089190 | 10816067392358785820891907665271628005299298020099997699254636294862629818983743313312965127403357592447158115403242963608391817541444021964167576013179603 | 5633298524532001760447447379165984978679592927308258967441176339400547042930505387342007035089465569472474182168704609312159298001483502467545626436393266 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7850677502,
0.906531109,
0.0943403938
],
[
1.5166118715,
0.0564067406,
-0.0562803592
],
[
1.5285835052,
-0.8417607762,
-1.2986734771
],
[
1.2722731543,
-0.0411957157,
-2.5699804043
],
[
2.0359609175,
0.785853188,
-3.0011891596
],
[
... | [
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_4884"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4503/MD_1206887959475354580374503.json | null | {"dipole-moment": 3.3231, "electronic-spatial-extent": 1083.7913, "enthalpy": -422.48352, "heat-capacity": 32.599, "homo-energy": -0.24196, "homo-lumo-gap": 0.22067, "internal-energy-298K": -422.484464, "lumo-energy": -0.02129, "polarizability": 75.31, "zpve": 0.154781, "hash": "12068879594753545803745037324533600089640393567955406269405500230579427031307147932874121007230639200459040489397778263931717108249388106557728557152304705", "id": "MD_1206887959475354580374503"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1180524783692019961360779 | 11805247836920199613607794032648800326028252497066115427443374406858183762218900804896241560133157279399653575906033715640870013422287254143792604650135080 | 2025-04-16T15:42:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.576759 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9771854308337235976010267 | 9771854308337235976010267405984116889128514963108060923155405821360164298822539685803968800790517322342974980606669523275539932541640910915158106628605577 | 2428617720448648734689585662007380929569290483397986777166591239178869854007688400943079238122973263161118176367924411436056041370794755095773197648026507 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.411711421,
-0.0113087738,
-0.0876938149
],
[
0.0220270177,
-0.1023825297,
0.203694136
],
[
-0.3961917375,
0.6968920342,
1.2641237768
],
[
-0.0083293201,
0.2244515527,
2.647131331
],
[
-0.5607697313,
2.169985324,
0.9745366556
],
[
... | [
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_4824"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8830/MD_5666671815861980640628830.json | null | {"dipole-moment": 1.0154, "electronic-spatial-extent": 1161.775, "enthalpy": -422.482038, "heat-capacity": 37.753, "homo-energy": -0.2306, "homo-lumo-gap": 0.2695, "internal-energy-298K": -422.482982, "lumo-energy": 0.0389, "polarizability": 79.07, "zpve": 0.152692, "hash": "5666671815861980640628830757590297914091293888592041512889486306509349274522541183118836776614171605795592496831957372647828012402646384352483944304370375", "id": "MD_5666671815861980640628830"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6336052623294482792457127 | 6336052623294482792457127201942257110133799675763874556247470495279900482708714035659321972938149074460611666048578379552626737455134031444734170864802106 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.4863 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8032628516667472272786137 | 8032628516667472272786137880793963608746690483735234447471733689788106916973418102612659819936789706726006368139430550602327022072138320370530752839496209 | 6422575369590913602204549124231726698275064560741853706755934056285084364226618982500230986020777621819540799686677521438546430963574918122814643730972430 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8342353454,
1.1078555019,
-1.5420354132
],
[
1.854082746,
2.1446184275,
-1.5734655473
],
[
0.4401142604,
1.5527696943,
-1.6283849189
],
[
-0.0338719036,
1.1365052864,
-0.3529314881
],
[
0.0294961209,
2.1606809493,
0.6243717964
],
[
... | [
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_4519"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8011/MD_5567869097676238899198011.json | null | {"dipole-moment": 1.8929, "electronic-spatial-extent": 967.2853, "enthalpy": -422.52217, "heat-capacity": 29.339, "homo-energy": -0.23794, "homo-lumo-gap": 0.31963, "internal-energy-298K": -422.523115, "lumo-energy": 0.08169, "polarizability": 73.22, "zpve": 0.159842, "hash": "5567869097676238899198011909465057704103443459789946748448089394301694066921099431975508300442857165628867715739511779746875125060769257946762770259422024", "id": "MD_5567869097676238899198011"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6335684244444700656906663 | 6335684244444700656906663776752208441808536022902847525682642583998728379999728932995721600462188609520386640082784146662624499689514967352254137229345172 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.551643 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1076241772432456193312649 | 10762417724324561933126491918411161443071328493942856715000146446888477497802339886555416938374318128611845259728226625503801120295167540868020907220118209 | 9336574312016485483664176739090801378795946005660690797546471775952689280052640350557982647376987237652162845016480675353254455670522494618103019987893618 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.7564427201,
-0.0850630524,
0.2671510605
],
[
3.2768446715,
0.0929712824,
0.1668200275
],
[
2.4131631938,
-1.0913163472,
0.1363751916
],
[
1.4659129934,
0.0254213741,
0.0654918595
],
[
0.0016813746,
-0.2624221644,
0.0011112216
],
[
... | [
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_2096"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0477/MD_9791891913751382995690477.json | null | {"dipole-moment": 0.5997, "electronic-spatial-extent": 1018.7498, "enthalpy": -422.484704, "heat-capacity": 34.157, "homo-energy": -0.22837, "homo-lumo-gap": 0.30127, "internal-energy-298K": -422.485649, "lumo-energy": 0.0729, "polarizability": 75.65, "zpve": 0.154313, "hash": "9791891913751382995690477295431130826890848850259565288059675459716301661356336479398467082987478249577404921401308804755695377696115304881555104780968175", "id": "MD_9791891913751382995690477"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6354384928741622471338542 | 6354384928741622471338542922815071474903380260667056611226812499115689063047855149939296885318539822511580455189929135501163245729087304069189462939349665 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.401645 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2684378741552356933873758 | 2684378741552356933873758124702102794645357277844937165262992601888517219473836600885990935868629075736804802465430205632279450953375030888924114883116026 | 1521239572192173643004229016209392914525491765515589516899928966185982197073670506457863325435831999474394763585465817973706811118971128465520441651138969 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9915087694,
2.6296604878,
1.0283087725
],
[
-1.4038682923,
1.3458775906,
1.719397032
],
[
-2.8205026382,
1.2311709245,
1.8147582193
],
[
-0.7829906708,
0.9810761946,
3.1136860637
],
[
-1.5552954532,
1.2981723613,
4.2341975224
],
[
... | [
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_3578"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1511/MD_4599159275396244352701511.json | null | {"dipole-moment": 1.5571, "electronic-spatial-extent": 1185.7863, "enthalpy": -422.513304, "heat-capacity": 37.071, "homo-energy": -0.24765, "homo-lumo-gap": 0.29283000000000003, "internal-energy-298K": -422.514248, "lumo-energy": 0.04518, "polarizability": 77.79, "zpve": 0.153872, "hash": "4599159275396244352701511821183511124810161421202815428100091683476201545695066436804150422851919735655461943904457639567658262029008120998926421071486594", "id": "MD_4599159275396244352701511"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6348707354231766590412803 | 6348707354231766590412803344368041165589335085776976223399210896818307819183444882117979644781493790907115852835740632046499895575409684277176058665717902 | 2025-04-16T16:08:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.298487 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1095802898313273958273333 | 10958028983132739582733330424532697058702881694233180178295288792357177025636523557382827538886006151519427953044758511169600018869310875472428821289637186 | 7397005851084024230273103632814821323339075188249482182550881098857797854153440587384902326840074895175051191955416804921309735714403915409711678353590647 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0047164737,
1.4514901867,
0.0132661528
],
[
1.3393182204,
0.7330287059,
-0.0269353441
],
[
2.1306002034,
0.5074857922,
-1.1561158186
],
[
2.3758878429,
-0.9121925929,
-1.2427673434
],
[
1.090712555,
-1.7597992379,
-0.9776065429
],
... | [
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_0290"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3178/MD_5128110183301029999603178.json | null | {"dipole-moment": 1.2977, "electronic-spatial-extent": 906.5191, "enthalpy": -422.51639, "heat-capacity": 28.301, "homo-energy": -0.22609, "homo-lumo-gap": 0.30683000000000005, "internal-energy-298K": -422.517334, "lumo-energy": 0.08074, "polarizability": 73.66, "zpve": 0.159877, "hash": "5128110183301029999603178130127027525316192186561695210712179604393727816678654030111547611058005054892706528429880418431158594380236868628456359364415739", "id": "MD_5128110183301029999603178"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_6351745919191476485609980 | 6351745919191476485609980137014000308541073295734754255316515276297618220476943424330330218222369906463049018154575512298105501775101605346042854621683619 | 2025-04-16T18:40:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.089059 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2711415581085473017380833 | 2711415581085473017380833218926334495685557242899194111464750782012580691467752188343714808542076552775540460980450086445059367622210355181226035027276445 | 6932886318000835792786843183699076683348256659874239619683501239886991633043804537190487965164464939210926076757042102816575509013743958517050856892665063 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1257395786,
0.0591150317,
-1.2212511315
],
[
-2.1939232567,
0.1724239272,
-0.0396613968
],
[
-2.6840363051,
0.7301575363,
1.3160634444
],
[
-1.3448802318,
1.5043688496,
1.4831364381
],
[
-0.9457202395,
1.1797480626,
0.0084278181
],
... | [
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_2607"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3872/MD_2756513263355993512553872.json | null | {"dipole-moment": 2.5865, "electronic-spatial-extent": 1071.5923, "enthalpy": -422.540465, "heat-capacity": 33.398, "homo-energy": -0.24713, "homo-lumo-gap": 0.22093, "internal-energy-298K": -422.541409, "lumo-energy": -0.0262, "polarizability": 75.58, "zpve": 0.155705, "hash": "2756513263355993512553872672299526297978566749986042224334051989153098406314678876431789193925377580551258519380576609820634237989030176514194876959867817", "id": "MD_2756513263355993512553872"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1181588366479256333279982 | 11815883664792563332799827861241172066402303016912503896578827611015325509228006616800905634337519201169931420132835552066363740628703860028340599325587213 | 2025-04-16T16:45:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.251285 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1307097692374149932773943 | 13070976923741499327739435956187607925966130422300926330142360979997392603192104908330656608490708654388122276439669201255746442494157838125770802854311291 | 11424614953816913864335241665167764386004769717184478386923002827690427521739906990179567876813556507610326224615652835816695774608349115219202162633254189 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.2205366757,
0.3190896445,
2.9163527176
],
[
2.8174856755,
0.3126508036,
2.4242988222
],
[
2.2313851797,
-0.040344758,
1.2458166408
],
[
2.8809855419,
-0.5648542897,
0.0018514327
],
[
0.8137841429,
0.1938820151,
1.420325462
],
[
... | [
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_0045"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8636/MD_6102832775402191236958636.json | null | {"dipole-moment": 1.0033, "electronic-spatial-extent": 1292.6157, "enthalpy": -422.58107, "heat-capacity": 34.679, "homo-energy": -0.2113, "homo-lumo-gap": 0.23293999999999998, "internal-energy-298K": -422.582014, "lumo-energy": 0.02164, "polarizability": 79.51, "zpve": 0.155941, "hash": "6102832775402191236958636695206817502518799429435780918823936695160363472123462149720215859051850809568270222085957489649640058417079516516669536850865597", "id": "MD_6102832775402191236958636"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1181550454528642182487340 | 11815504545286421824873403694345291390135682875417062907155959245084624709793900809477050130887610961594378333450395137721121739128591107132835321615146804 | 2025-04-16T20:53:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.533729 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1306471117919807647853178 | 13064711179198076478531780261392223969168013605476695597160905609235466263877049027268013411298287418964585347801188070037794900278651733119381484329949754 | 45260956493240803902037269011362292374341725793772036380921661222785373392571128146867654187907096677721220103795067720281274591112930157442088906395645 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0138519416,
-0.3382552997,
-0.9508765276
],
[
0.7899400568,
0.2039460433,
0.4624320416
],
[
1.6695129994,
-0.5007803977,
1.4894755312
],
[
1.4590666361,
0.154473681,
2.7968570648
],
[
2.6771627096,
0.8847087112,
2.5964974699
],
[
... | [
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_2858"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4471/MD_9657454810105049681114471.json | null | {"dipole-moment": 2.4643, "electronic-spatial-extent": 959.1883, "enthalpy": -422.523314, "heat-capacity": 30.329, "homo-energy": -0.23594, "homo-lumo-gap": 0.308, "internal-energy-298K": -422.524258, "lumo-energy": 0.07206, "polarizability": 72.48, "zpve": 0.158291, "hash": "9657454810105049681114471640987996166244914047231977674248686120672432603589355238346738288522591398231024969727210995086370425768716097003073637644357487", "id": "MD_9657454810105049681114471"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1181733997753298865029713 | 11817339977532988650297137154701354602848133096225341355324576303261286646878426208482002632166357385735914355644470454613138450962750032194278143168031377 | 2025-04-16T19:01:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.618212 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1107264684382457010465481 | 11072646843824570104654813754091708406891248044989280722577759692226045692128850543387412784785856789840638313328274329345174785454143107259946892903279489 | 5098388412725044448773064458452440562787506829830476830476240732487122367409361919017423624138303495550345933924320303755074039205218843288838060879890276 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5875814628,
0.5806443768,
0.750178472
],
[
-0.7289556032,
0.8761637303,
1.0887301162
],
[
-1.3020578162,
2.1479487536,
0.479424293
],
[
-2.6928238181,
2.0033169061,
1.139448801
],
[
-2.3025826815,
1.9010612023,
2.6383913008
],
[
... | [
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_2223"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0228/MD_1048261385777602122250228.json | null | {"dipole-moment": 0.7548, "electronic-spatial-extent": 892.6378, "enthalpy": -422.565083, "heat-capacity": 28.685, "homo-energy": -0.23909, "homo-lumo-gap": 0.31884999999999997, "internal-energy-298K": -422.566027, "lumo-energy": 0.07976, "polarizability": 72.68, "zpve": 0.160036, "hash": "10482613857776021222502285036963429486449814855392357583361751395291979035776060338655730356560107122618315841030468204318790257342063819849222444841386396", "id": "MD_1048261385777602122250228"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1181700299206817656792867 | 11817002992068176567928675679207813136927300243679753956327455466718749482899570832400280520569755412559115094760211104318007459643854166072334732300507993 | 2025-04-16T15:40:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.866805 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1261882844427247405149039 | 12618828444272474051490392567322397489084097437720142611055797774223405284297796441084887255303617223695803928312968640532834116356348458584207324501453949 | 10939956904083595138871008912109877320651697589521133845987239091715842300153689186807194068509117309674376127276533212461679052430375854259118094528079125 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3177692584,
0.0159297966,
1.0513762552
],
[
-1.0532203311,
0.272904891,
1.1323471312
],
[
-2.0450302341,
-0.4712289137,
0.1697470338
],
[
-2.6761174218,
0.8920560791,
-0.1690416112
],
[
-3.4208774755,
1.3306409013,
-1.3923536911
],
... | [
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_3877"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8001/MD_8277605737358644445088001.json | null | {"dipole-moment": 2.2081, "electronic-spatial-extent": 1102.886, "enthalpy": -422.496245, "heat-capacity": 32.727, "homo-energy": -0.2548, "homo-lumo-gap": 0.31465000000000004, "internal-energy-298K": -422.497189, "lumo-energy": 0.05985, "polarizability": 75.7, "zpve": 0.155931, "hash": "8277605737358644445088001626918123315188572588664957477618327272065775083056037842060536820958090335631188908277614561705041778492626748556269752471034108", "id": "MD_8277605737358644445088001"} | {"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.