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_1321624354100751010637753 | 13216243541007510106377534816863829830610392130981033405816296484822653477747639366518250214133038417391771632462010584238104011549774813222323429953525937 | 2025-04-16T16:10:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.907169 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5047039019290169023770150 | 5047039019290169023770150848205078137739007093412626678612403539601796265261518502647274424307391412646108760388461047696130648237871327650373863898893652 | 521429868772977038464818053210063959963292246508288778337084041710379803326791413654195501279584029534174069115780308615139804176479636156360114775271819 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5905611737,
6.4801245082,
1.4852193342
],
[
1.0414199264,
5.6601386735,
0.4191542891
],
[
0.7587644056,
4.1752568611,
0.6475639677
],
[
1.1826660085,
3.2978718997,
-0.5443129232
],
[
0.9135202437,
1.8374802987,
-0.3332979205
],
[
... | [
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_0077"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9717/MD_6240201232799979640009717.json | null | {"dipole-moment": 0.8178, "electronic-spatial-extent": 1809.9375, "enthalpy": -422.568402, "heat-capacity": 32.623, "homo-energy": -0.22143, "homo-lumo-gap": 0.24222, "internal-energy-298K": -422.569346, "lumo-energy": 0.02079, "polarizability": 77.68, "zpve": 0.157287, "hash": "6240201232799979640009717541303370170882033292136428317728847982622841804664005157992412530047865566192045468785146809064255835670639845910079090993975784", "id": "MD_6240201232799979640009717"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1319760807517381152528211 | 13197608075173811525282113366030461037242903000918429510061216517245020322441020282738878919650743058864949951064589619086167743820486379776351603742448636 | 2025-04-16T20:58:52 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.871931 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1243724290515692486781056 | 12437242905156924867810565805649224423823968345430077428375069100733538346348323904720155496754560866141878300399439762296481519811882783722573365896183048 | 170237285307865331359665605868148032630860476569375031645972896808611760059786111083137168004151349692421818574794042006281782192000681005048206103701732 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.747804534,
4.8288178456,
0.5160469323
],
[
0.9440573205,
3.3895560712,
0.9507931698
],
[
0.4244225253,
2.9397808327,
1.9460699813
],
[
1.8251947448,
2.5209398178,
0.0517422299
],
[
2.229445968,
1.2150183678,
0.6972219755
],
[
3.... | [
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_1151"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9061/MD_6684239957741958411189061.json | null | {"dipole-moment": 4.9715, "electronic-spatial-extent": 1323.4363, "enthalpy": -422.565987, "heat-capacity": 34.915, "homo-energy": -0.24461, "homo-lumo-gap": 0.22252, "internal-energy-298K": -422.566931, "lumo-energy": -0.02209, "polarizability": 76.94, "zpve": 0.153514, "hash": "6684239957741958411189061136988768099184597481769399057212784095021176238848380077141292040661179974659359513221708173198563818415680053608274217655347751", "id": "MD_6684239957741958411189061"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1319814466406517063901102 | 13198144664065170639011028713691463238932811937107551226059154407264827011674342975241614925351696633144656874579914363052359785281203560763090628686154399 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.744146 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064855457847372007385442 | 10648554578473720073854423131889470570846565728626361024783188796263558501892732827427982628892543956004414822424883144194939091788840118004629161609259183 | 11191639488821510825979618312485972567319801885581189448509102173692880966705867831273053801411231965272941809672693212280441765107358161432087459099973408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6080885618,
0.8984796308,
0.2598009004
],
[
-1.8611013154,
0.291779578,
0.4051898404
],
[
-2.9029395149,
0.7020822042,
-0.6492295695
],
[
-3.5015360664,
-0.7235304822,
-0.5325437008
],
[
-4.3779189548,
-0.8862037187,
0.7307179596
],
... | [
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_2196"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3948/MD_6996683490098196597063948.json | null | {"dipole-moment": 1.0365, "electronic-spatial-extent": 907.7916, "enthalpy": -422.569578, "heat-capacity": 28.731, "homo-energy": -0.23223, "homo-lumo-gap": 0.31226, "internal-energy-298K": -422.570522, "lumo-energy": 0.08003, "polarizability": 72.65, "zpve": 0.160053, "hash": "6996683490098196597063948346977024478881650836835179523629520746234892933563010128384792867510724906961760486868634834486733117302568688236825995260428044", "id": "MD_6996683490098196597063948"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1321256696378084187618462 | 13212566963780841876184628592483571610723926064172994478511697434542478103569850219448063747771282111004462433381928553075752451752217509675631161687142167 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.333916 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1315541029613817988419958 | 13155410296138179884199585373485392904986259857726575885980577905493987632491456334684098899756529636327547252211139272028396118417739390917187313092219119 | 1019647131202268143588990040748472759829638814897272056176656761876834221020197565004350358502289846181422833314921285306933897451205283549019806081272003 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1740114057,
1.056776695,
0.3870304145
],
[
0.773589699,
-0.3965398943,
0.1010009081
],
[
1.39861781,
-0.9407048855,
-1.1716610919
],
[
0.8326611239,
-0.4356340375,
-2.4513108394
],
[
1.1911193793,
-0.7870988804,
-3.5532414683
],
[
... | [
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_4887"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6114/MD_5631851595035032011676114.json | null | {"dipole-moment": 2.1477, "electronic-spatial-extent": 1139.234, "enthalpy": -422.511971, "heat-capacity": 32.766, "homo-energy": -0.24218, "homo-lumo-gap": 0.21537, "internal-energy-298K": -422.512915, "lumo-energy": -0.02681, "polarizability": 76.47, "zpve": 0.155148, "hash": "5631851595035032011676114195536032014283599178745689345027759800264042229489395367812985813892638976264715983629280717705086996491944836387531136513296614", "id": "MD_5631851595035032011676114"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1321496285294339794729018 | 13214962852943397947290180043425308693259264983125720546458986641345153706051166607662421598159331339630283371278267844394311702004990762774406799511327 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.133359 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2083407763526726720266894 | 2083407763526726720266894993549781039031411979418965046898759570953156319516798687923818097332409751239461338826818608156432792165172245667435301634436070 | 5202307730031657969627657167095063688347726312465951087033648286850986453388529776385861140790585974693959459105985817442908055439988990467524738251064002 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3911438032,
-0.1297783782,
0.8352804336
],
[
0.5168785755,
0.0438458839,
0.0262831359
],
[
0.3254666617,
1.3087637508,
-0.7885531638
],
[
-0.965073027,
2.0426083509,
-0.3582375545
],
[
-1.3323734927,
3.0977603647,
-1.3997723193
],
[... | [
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_0879"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7325/MD_1176316500256882122057325.json | null | {"dipole-moment": 1.6236, "electronic-spatial-extent": 1191.6206, "enthalpy": -422.542904, "heat-capacity": 30.715, "homo-energy": -0.2441, "homo-lumo-gap": 0.221, "internal-energy-298K": -422.543849, "lumo-energy": -0.0231, "polarizability": 75.68, "zpve": 0.157768, "hash": "11763165002568821220573257948000221113780489359013378759123425209957430543251847311762319101280643330493222372406900995439577450375216888130080350473419896", "id": "MD_1176316500256882122057325"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1321570786230464339819307 | 13215707862304643398193078046774014118704344849814972762010343886378589039688912654521563792036245479360923785847217198640615706941531099399721993788126201 | 2025-04-16T21:37:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.757153 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4644524118165827881676273 | 4644524118165827881676273654121266504063801185784192368390874830084014738077866599238510954785557574573974855195344408858337860342491456900270862015402332 | 11384698248336653330736391174150068105540637411047637255623039902315002492655649522541893526171381663977608300912457714065604082060008017517801273679742882 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2925511187,
-0.1722873909,
-0.3424632949
],
[
-0.0765390986,
-0.0795081537,
0.0106520526
],
[
-0.3472907134,
0.6300793603,
1.1970002418
],
[
0.0703531681,
2.0788773035,
1.2495829067
],
[
0.6594592786,
2.4211188108,
2.4014301325
],
[... | [
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_5609"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7805/MD_1807819482053724819997805.json | null | {"dipole-moment": 3.4586, "electronic-spatial-extent": 1243.1752, "enthalpy": -422.563242, "heat-capacity": 33.875, "homo-energy": -0.23027, "homo-lumo-gap": 0.20608, "internal-energy-298K": -422.564186, "lumo-energy": -0.02419, "polarizability": 78.34, "zpve": 0.15493, "hash": "180781948205372481999780536896291263528321800896785141101330257287450160394439171680734012297891913161886907541246343509266201887234855076518118632461407", "id": "MD_1807819482053724819997805"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1321839790104394161173453 | 13218397901043941611734537120528646598773605116318719750319561216149623186850678684011755600467115513749923500467517223635796962049388670805262023689662061 | 2025-04-16T18:46:38 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.996377 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1150522485103174941883289 | 11505224851031749418832891434048310067934723318530262409515726907921501930343757703898254992857535650003827583584332240612037929754408172432312396603015960 | 12860843955438837051148315689284146474405481854649710417240319236338244827291721023552104222053932889346480915358486634731982110368078379929735648765034075 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3098732298,
0.5484591839,
0.3579382532
],
[
1.2526818603,
1.4055485314,
-0.4920391928
],
[
1.4278160627,
2.8568802496,
0.0140745901
],
[
2.268993717,
3.6771702035,
-0.9699031418
],
[
0.1852866078,
3.532477861,
0.1298285031
],
[
... | [
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_4738"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2152/MD_1135076675082366981652152.json | null | {"dipole-moment": 2.1294, "electronic-spatial-extent": 1192.5751, "enthalpy": -422.531875, "heat-capacity": 38.887, "homo-energy": -0.25449, "homo-lumo-gap": 0.18719, "internal-energy-298K": -422.532819, "lumo-energy": -0.0673, "polarizability": 78.17, "zpve": 0.15185, "hash": "11350766750823669816521526903574414422443379523908155119184082788027439765228660669689507627606851868087715834562164455316830746303843158260285267846529245", "id": "MD_1135076675082366981652152"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7738361028086412843386425 | 7738361028086412843386425013358783998362437925842352983973735833564125747241899929708541501855367777558638693985771678388584737643369423562712310930452127 | 2025-04-16T16:07:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.356428 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5693485031483135111235547 | 5693485031483135111235547500205110693028869748693267398254865216715182868755926682223100927678727605718417834103118322715633106618320377762899074244606488 | 620295207843210867331279516668707317977175934516845373282115629124002897455128150180936295422672780882794497957273325573565040345635729212684834556893462 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.054203313,
1.5150809998,
-0.0746429113
],
[
1.501950856,
0.1118003921,
0.0490734621
],
[
2.3350934917,
-0.9814098818,
0.7155574873
],
[
2.0898450465,
-1.0015328665,
-0.7566597655
],
[
3.1724178634,
-0.7803229776,
-1.6880306513
],
[
... | [
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_3704"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6980/MD_8717065627658331016446980.json | null | {"dipole-moment": 2.3872, "electronic-spatial-extent": 1257.6558, "enthalpy": -422.477378, "heat-capacity": 33.385, "homo-energy": -0.22285, "homo-lumo-gap": 0.28568, "internal-energy-298K": -422.478322, "lumo-energy": 0.06283, "polarizability": 76.32, "zpve": 0.15506, "hash": "871706562765833101644698032703570742392714976239058102302901730935031064847987770603296035730277820242276921253226328073092825174241562320754155394448799", "id": "MD_8717065627658331016446980"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7746601788032490961708753 | 7746601788032490961708753386299386469680507533023420827748893178029913927760392670707379397243917570723309471764383110692625776278085231542663520250475628 | 2025-04-16T17:44:15 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.065784 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3078267889179325680803700 | 3078267889179325680803700641627315960440126494664640158329475956580020121635026243651735077317487767275614455921998376206012936319238715536647864011279150 | 4606056861763481499300138817057022094459386857354574735748671080291049022626191381899088209265775423963943345210074798998710547757789504559503428383248317 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2135427894,
0.1058802475,
0.1901370869
],
[
-0.9793539838,
0.8326194584,
0.3312622734
],
[
-0.831877916,
2.3551873832,
0.5647922177
],
[
-2.0217629663,
2.5880859961,
-0.4155265332
],
[
-1.7873094093,
1.1555727876,
-0.9394577737
],
[... | [
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_4411"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2674/MD_1175512412051729801702674.json | null | {"dipole-moment": 2.5593, "electronic-spatial-extent": 1033.8506, "enthalpy": -422.46888, "heat-capacity": 30.572, "homo-energy": -0.24214, "homo-lumo-gap": 0.31233, "internal-energy-298K": -422.469825, "lumo-energy": 0.07019, "polarizability": 74.99, "zpve": 0.157277, "hash": "11755124120517298017026741658474787284349830730418566583643649730947221140796799262097741135865798865668152986646313710470498281044558374696997383217945509", "id": "MD_1175512412051729801702674"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7746823030156542127939740 | 7746823030156542127939740991324274269053534603588736361488532163001723112930618259204713902959549495286158533285336665028908440308034253300139035362410418 | 2025-04-16T15:43:39 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.915695 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064360166776582553682015 | 10643601667765825536820151956295936043707334468876849344499121878011623937407983249618465207879065094344170821430279843678967521218374727414409836228169711 | 760981542721393367639781204302596164510144698411212129172971811416614605560068101154481317086157739540734071573495449638484493051938697778646149787490302 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4782309482,
0.4110275358,
0.2423813657
],
[
-0.7298883943,
-0.1872365301,
0.6907386255
],
[
-0.9928439799,
0.0715533083,
2.2019689916
],
[
-2.0043938816,
1.2161877246,
2.205981252
],
[
-2.2476569702,
1.7383130069,
0.7992603887
],
[
... | [
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_4022"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5836/MD_4743456331469224576505836.json | null | {"dipole-moment": 1.5419, "electronic-spatial-extent": 1065.0948, "enthalpy": -422.536771, "heat-capacity": 31.587, "homo-energy": -0.24707, "homo-lumo-gap": 0.32246, "internal-energy-298K": -422.537715, "lumo-energy": 0.07539, "polarizability": 73.71, "zpve": 0.15796, "hash": "4743456331469224576505836488862984545570901612505013627275877932888431490801985668609190612623299941620220700919104847184825552428068967909485399174403529", "id": "MD_4743456331469224576505836"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7727430064151659481537041 | 7727430064151659481537041049416404432911645812947500599703405637526969052623134173624500649844713977068009019002076785171534548966205347991389443021685156 | 2025-04-16T20:17:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.63559 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2715611632407522527911307 | 2715611632407522527911307479424243758994302507545934638940605499155212090829743741590768737027094723473652514027348670169664566559336164632920077932051728 | 11594024277731005958950473445427039910964461308439985455512146120162075892749331853459916542966226119979373635354891445865302749688885961144484110892424030 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1477729905,
0.2038317974,
-0.0607029339
],
[
1.3608244133,
0.0456026304,
0.0435436634
],
[
2.1984529974,
1.3305447638,
0.2301129266
],
[
1.8205845349,
1.9262179435,
1.4774111289
],
[
2.7662127387,
0.8432820346,
1.4968891388
],
[
... | [
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_3674"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3028/MD_3257067091850012508703028.json | null | {"dipole-moment": 2.0377, "electronic-spatial-extent": 1108.5937, "enthalpy": -422.487727, "heat-capacity": 33.174, "homo-energy": -0.24593, "homo-lumo-gap": 0.32028, "internal-energy-298K": -422.488671, "lumo-energy": 0.07435, "polarizability": 75.47, "zpve": 0.155289, "hash": "3257067091850012508703028922954065824665170394940819867047380272199773324489392723957108358733655793679460275116231190862733614480353952776155208175839256", "id": "MD_3257067091850012508703028"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7728812991994724984521778 | 7728812991994724984521778846965104020270766105846016806485625964082929792808980480757716865975560490352403773017681197039089881373482197331151557213205632 | 2025-04-16T16:57:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.186194 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1239925018807180803063389 | 12399250188071808030633899112534786476870479220221787669022083403319066832479144764764854467005496055213450209748667742362361965087331948897919724270628333 | 1259495637344648424885947944371753420936571245755041091925259686789614894273793357684608378163822874760149336932080068222044192009473135056934567316442641 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.4769762265,
1.8800238994,
1.6993226732
],
[
-3.3515277023,
0.8943651779,
1.589079609
],
[
-3.5671368471,
-0.6100584048,
1.4977628012
],
[
-2.7351141385,
-0.0293595893,
2.6149381552
],
[
-3.0826019178,
-0.154181675,
3.9474773016
],
... | [
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_2792"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7857/MD_9756944784667564362447857.json | null | {"dipole-moment": 0.7802, "electronic-spatial-extent": 1173.2084, "enthalpy": -422.470735, "heat-capacity": 35.187, "homo-energy": -0.20866, "homo-lumo-gap": 0.27956000000000003, "internal-energy-298K": -422.47168, "lumo-energy": 0.0709, "polarizability": 75.48, "zpve": 0.154386, "hash": "9756944784667564362447857842919815779031116772068979951487991954645891840287306796825339519483835008440942411716569702244476957245939974392986165986151167", "id": "MD_9756944784667564362447857"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7747753441656312159871632 | 7747753441656312159871632828237896489001072707856204569673989948669102737703473569974039730543929398817967070684507791520015932846608104112616614977661037 | 2025-04-16T15:46:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.923369 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3590633799823490255771978 | 3590633799823490255771978126783460380754075163509060784946459191177107913397875170363239231055705554398770918554886325235055721641900845108946736679060569 | 10459329139112499010706071427991161179549714666888890931869363248600147200061196938104831814480051558179207989300029124353522022245531983859295021677915544 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0261992551,
0.0463999913,
2.5146662566
],
[
-1.5491958699,
0.0021509486,
1.0897765193
],
[
-0.9456509276,
0.9470974496,
-0.0249159275
],
[
-0.9631653928,
2.4462750957,
-0.0801793739
],
[
-1.5412869055,
-0.0710385251,
-1.0624058941
],... | [
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_2722"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6749/MD_3588749537415996242716749.json | null | {"dipole-moment": 1.7838, "electronic-spatial-extent": 1076.3492, "enthalpy": -422.533011, "heat-capacity": 35.223, "homo-energy": -0.23496, "homo-lumo-gap": 0.24477, "internal-energy-298K": -422.533955, "lumo-energy": 0.00981, "polarizability": 76.02, "zpve": 0.154358, "hash": "3588749537415996242716749246254578935877329701113030383287197218831417043312015419896258514410394624527925172576735823047978140002720993986390977933959885", "id": "MD_3588749537415996242716749"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7752404095303316241512456 | 7752404095303316241512456273795423747042682346802210333978490936044444624599348144163338865454864595124373081019501176465083621450972269562360158827903829 | 2025-04-16T21:52:07 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.223955 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3637466138166358923191992 | 3637466138166358923191992049423703267372275732053804216453842370646721301704517564525921598034098037129586460343084523660640569959832739939739199512563981 | 5325895814746808007680750813108095741640584767507901574506732104854498682854820773591237473968613957745844732854860852602629750999580277815115851705180382 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.8282449089,
3.0448271077,
-3.2548624027
],
[
3.4317124959,
1.6665811646,
-3.5373932749
],
[
2.5042729569,
1.6786286983,
-2.428913256
],
[
1.1136225906,
2.2705740527,
-2.7548335865
],
[
1.5548054002,
3.598236732,
-2.3281940481
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0529"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7024/MD_2902756182857309677517024.json | null | {"dipole-moment": 1.5816, "electronic-spatial-extent": 921.6251, "enthalpy": -422.512603, "heat-capacity": 28.984, "homo-energy": -0.24613, "homo-lumo-gap": 0.29594, "internal-energy-298K": -422.513548, "lumo-energy": 0.04981, "polarizability": 73.03, "zpve": 0.158727, "hash": "2902756182857309677517024939066455018733294993808096929442399959602631412082927816736715124129756985509420074645303448843414487899251379651765354986591680", "id": "MD_2902756182857309677517024"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1321934380626624183895178 | 13219343806266241838951788785010370582038082115559529784469976088576564421804716404009796247667655979605178259787425865639874178030222473957815421221102453 | 2025-04-16T20:03:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.263901 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1059966307378245899982169 | 10599663073782458999821695863595026722783208125901193692229183462528392009414027537170546567577555839758521790154085951513054874178296692420741463414002280 | 12913521370044520784788685540518181456365339255182472928523890179979280441101703974548947704443453901275549124719005439346692682727741374173542698429738966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3392200518,
-0.1842542704,
-0.1028323747
],
[
-0.0734651461,
-0.0778411382,
0.0438202976
],
[
-0.4632616778,
0.5910074939,
1.1664645328
],
[
-0.3725481849,
0.1561990491,
2.6879755626
],
[
-1.1406939661,
1.5159142629,
2.7268905363
],
... | [
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_5029"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4488/MD_3313961395251048744484488.json | null | {"dipole-moment": 2.1952, "electronic-spatial-extent": 1097.0729, "enthalpy": -422.509405, "heat-capacity": 33.308, "homo-energy": -0.22727, "homo-lumo-gap": 0.23662, "internal-energy-298K": -422.510349, "lumo-energy": 0.00935, "polarizability": 76.13, "zpve": 0.155353, "hash": "3313961395251048744484488903677851084743387657108179478555130669963892206084986365162008834044953749399759630582406637413619586460160054053723633308241405", "id": "MD_3313961395251048744484488"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1322434512724576300128744 | 13224345127245763001287445858702056526651450876667410877003470291992891110967003460522279426304250628369980224859477943768427755721751267828084303783671347 | 2025-04-16T17:54:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.65043 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1211215957665935439506221 | 12112159576659354395062219848196776327713253643106973551162974388794248998990962141238261405208424509884409507352001306991799699967456770483653024967896478 | 9673273815695500855669764493367523564677799090970658551104273121136048609135720813864136339419070430839477681240737467641365461185856368000351767821785405 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.6227185591,
2.2049541971,
-1.1064808669
],
[
-0.9288080456,
1.1762772506,
-0.0283460193
],
[
-2.2802856597,
0.7254475902,
-0.1323775227
],
[
-2.3250456967,
-0.6739800614,
0.0015602302
],
[
-1.7881830569,
-1.2615054636,
1.2618926209
]... | [
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_4186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6342/MD_8829067285687303078296342.json | null | {"dipole-moment": 1.9519, "electronic-spatial-extent": 1098.0384, "enthalpy": -422.560998, "heat-capacity": 33.243, "homo-energy": -0.23316, "homo-lumo-gap": 0.21356, "internal-energy-298K": -422.561942, "lumo-energy": -0.0196, "polarizability": 75.7, "zpve": 0.155604, "hash": "8829067285687303078296342959832872751855475987207374077703094245405280584926650675650683096569034658315660323119723005573363540598412158530592466588505661", "id": "MD_8829067285687303078296342"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7755713289130734409722722 | 7755713289130734409722722174253797181527950373434758069166265443110291171018416619612617572697229462357038183079622798953549063114821992245968513161807510 | 2025-04-16T21:57:13 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.000676 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7804619166350171656814831 | 7804619166350171656814831885328682993232479199998171286579821547956805501832051906740929478812538842735788334041846016312737827764900496083563554612502128 | 12290720564552955918996729236359341638937038083818253123997523890903918488823143485857230187482645219489931841681503989160142007414947222046653447417386999 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.484763022,
0.9415832699,
-0.202568792
],
[
0.196946802,
0.4820227138,
0.1748063741
],
[
-0.8187539562,
1.160188992,
-0.7411197022
],
[
-2.2405233946,
0.7954887784,
-0.4076692616
],
[
-3.2046083221,
0.9320600629,
-1.4842378045
],
[
... | [
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_5974"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0003/MD_5120176925974793735030003.json | null | {"dipole-moment": 3.077, "electronic-spatial-extent": 1344.3269, "enthalpy": -422.536974, "heat-capacity": 32.428, "homo-energy": -0.244, "homo-lumo-gap": 0.246, "internal-energy-298K": -422.537919, "lumo-energy": 0.002, "polarizability": 76.06, "zpve": 0.156464, "hash": "5120176925974793735030003877082036888608391759404162741243630236356631732526685230657576744362860164040942122024563180819930983348866622776382922529026078", "id": "MD_5120176925974793735030003"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7756616594873479861495000 | 7756616594873479861495000980184458999922218074726071982246796453842602596880437493490753922256003492723543346963401487574770085740403911787724459684891364 | 2025-04-16T16:46:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.652262 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1202340825894595748280087 | 12023408258945957482800879929063116195659503207097811715115540288566584531723808184002722667139695506352506359387541585775735847685909174888308704995151164 | 10217816133435263433417019143960503827947724753799171690234350493912679506025335819260373313907583326273363683728332035408385006678611313798726142165939071 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2778800328,
-0.0761691716,
0.8198644003
],
[
-0.9040960515,
0.523974252,
0.3707694075
],
[
-2.2263030131,
-0.176165272,
0.5621570787
],
[
-1.5721001399,
-0.1220574724,
-0.8034283674
],
[
-2.1868240587,
0.7163967016,
-1.9329713816
],
... | [
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_3718"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6712/MD_1020841162554989325576712.json | null | {"dipole-moment": 1.6562, "electronic-spatial-extent": 1139.5325, "enthalpy": -422.526293, "heat-capacity": 31.308, "homo-energy": -0.24645, "homo-lumo-gap": 0.32444, "internal-energy-298K": -422.527237, "lumo-energy": 0.07799, "polarizability": 74.52, "zpve": 0.157321, "hash": "10208411625549893255767122296872781600462115236447018182201802374822216596159880895920262572304890363504096993118260594535894508873327444308437017793344436", "id": "MD_1020841162554989325576712"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7760687430193857147117315 | 7760687430193857147117315571476649054365780956179981512357702671907442810960998884911942151732640872793423554965050665309408389823085448478766897518920474 | 2025-04-16T18:30:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.37154 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9972283131283663867283798 | 9972283131283663867283798838385376627282131877730100867489587646081467367182382978642671369370496216516357868204824930495129806452627124429464880058144782 | 10185898180885987037089557431998758663100423004740167989083179249159906858488102863914548306870307493597021055845281322318893065407069451929624740502605776 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1348337491,
-0.220915052,
-0.3527357358
],
[
1.5791508014,
0.0275273878,
-0.0045292027
],
[
2.332940029,
-0.9224126079,
0.9172567559
],
[
3.5896155223,
-0.0854089231,
1.2204847708
],
[
3.1115728474,
1.2444718853,
1.3737409113
],
[
... | [
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_2208"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2728/MD_7259058697543884911072728.json | null | {"dipole-moment": 2.2873, "electronic-spatial-extent": 949.7976, "enthalpy": -422.55457, "heat-capacity": 29.096, "homo-energy": -0.23, "homo-lumo-gap": 0.31685, "internal-energy-298K": -422.555514, "lumo-energy": 0.08685, "polarizability": 73.33, "zpve": 0.15934, "hash": "7259058697543884911072728820389611538522175346222790876433658854736164973989684423350092760579256359212220761584441081147296238848728307179175487311698687", "id": "MD_7259058697543884911072728"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7766764243856148593451177 | 776676424385614859345117730342103042759838495123818989905911011765246967848869046283945971038186913853859297509339137451106432246139605291793557908429005 | 2025-04-16T15:43:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.324138 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2473880741313228612887329 | 2473880741313228612887329193897722777497679732598369119441770195810176168456388212175865878284285151352537305270428965571204538220640160799987502081404138 | 613946313194083363819022564134630817539314749956741171745464179044164807034628953912290381435456211986950637351489184372055010588645893069718196282898516 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.674770342,
-1.7190951974,
-2.4035687174
],
[
0.7831093893,
-1.5112608063,
-1.2052657676
],
[
-0.6428827725,
-1.665365935,
-1.5082307372
],
[
-0.9468277635,
-0.7247333612,
-0.4436521248
],
[
-1.0012689238,
-1.4727165558,
0.8952669695
]... | [
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_3023"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7731/MD_3024384688598794254087731.json | null | {"dipole-moment": 1.4574, "electronic-spatial-extent": 972.5473, "enthalpy": -422.551741, "heat-capacity": 31.939, "homo-energy": -0.23986, "homo-lumo-gap": 0.23567, "internal-energy-298K": -422.552685, "lumo-energy": -0.00419, "polarizability": 75.13, "zpve": 0.157321, "hash": "3024384688598794254087731884474109192592233573186842166389675463608896215155417688361620769253078290353572007282670860737904039649219834272828673343740018", "id": "MD_3024384688598794254087731"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7766373768455468900103996 | 7766373768455468900103996351924731211001228585628928523485552964987508082247157662981767105123113400639056220972778523956829659253982121175535785156231321 | 2025-04-16T17:52:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.411659 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1291332878913890471452617 | 12913328789138904714526171174934535925811310645593744846796169567543977347409870523038906607571990096982398124868935556084527886393039433624927722826555094 | 13017889447780762830892287062425825876137206517205209402926908873143174157945475908661462276038581151318270432430180040213565242533299313364285443377588970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.45860667,
2.9562968939,
0.5605283182
],
[
-2.6899413266,
1.8211415124,
0.8918684132
],
[
-2.0288526415,
1.8838344158,
2.2813600647
],
[
-0.8148566943,
2.6672782166,
1.664112405
],
[
0.1458295822,
1.8652148829,
2.5531366754
],
[
... | [
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_2890"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7257/MD_3792194548227010686437257.json | null | {"dipole-moment": 1.9358, "electronic-spatial-extent": 1017.6378, "enthalpy": -422.519101, "heat-capacity": 30.489, "homo-energy": -0.24826, "homo-lumo-gap": 0.31832, "internal-energy-298K": -422.520045, "lumo-energy": 0.07006, "polarizability": 74.12, "zpve": 0.158738, "hash": "3792194548227010686437257110181861435676759997650696599962558795201643939021323423740549835218523828755766314555504359878598815318145598555866682468222017", "id": "MD_3792194548227010686437257"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7758194844907775409676535 | 7758194844907775409676535605330011058274827451266008583465106178584432100311614974226960931020013412199461790745869204541321873197614852049857621653916815 | 2025-04-16T17:13:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.58671 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6146233917117588074805589 | 6146233917117588074805589093045038668173256171078907727647525780611774660880112829232176579343469596218527140960364829514112788200330759727425429177364415 | 4509976115836599756596075143399938126480064299690061891892969328706348941310331825794926727635907431054926839765343655994029233461280598881186515273513811 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3533906505,
-3.8718039812,
-2.9861226956
],
[
0.0047054626,
-2.4071876867,
-2.8355426015
],
[
-1.1206734351,
-1.9820058463,
-2.9595515707
],
[
1.1551316308,
-1.4708211833,
-2.4590839921
],
[
1.2417377599,
-1.3176211317,
-0.9416921557
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_1166"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5305/MD_1098105651751078429005305.json | null | {"dipole-moment": 3.4672, "electronic-spatial-extent": 1361.0598, "enthalpy": -422.520831, "heat-capacity": 32.582, "homo-energy": -0.23847, "homo-lumo-gap": 0.22826, "internal-energy-298K": -422.521775, "lumo-energy": -0.01021, "polarizability": 76.3, "zpve": 0.155111, "hash": "10981056517510784290053057929851851351573217314927406807331181517243406671001800372143924104248757326105347780984592291746281755314030122016993406920342587", "id": "MD_1098105651751078429005305"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1324145720123249550093302 | 13241457201232495500933026286004702251131207211898981222695465623325551129556901082927820298162723728210934445576386845347143785191026888273898631286361833 | 2025-04-16T16:26:20 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.335902 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1924331363320928929174850 | 1924331363320928929174850847065373026837045080518857556022963910853678495671287625465430784093590058167801886675467980536520531857711900406414441278561252 | 3652022755981542733090177862852048942190631352096052596610142283641742589703803002638173808324805223697814287720626194287881103934782879145501471038873613 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4342444503,
-0.2086738305,
0.1094213908
],
[
-0.0102648713,
-0.0378920181,
0.0376232033
],
[
-1.201108913,
0.1395670238,
-0.0527664248
],
[
-2.6256153881,
0.2751759503,
-0.0900077901
],
[
-3.3580883968,
1.1290076996,
0.9351247246
],
... | [
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_1021"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5551/MD_9415457157795323377655551.json | null | {"dipole-moment": 0.7262, "electronic-spatial-extent": 1534.6253, "enthalpy": -422.507368, "heat-capacity": 38.536, "homo-energy": -0.22868, "homo-lumo-gap": 0.27222, "internal-energy-298K": -422.508312, "lumo-energy": 0.04354, "polarizability": 83.19, "zpve": 0.152532, "hash": "9415457157795323377655551078814303235391216884618865150074196358376823165374414267701120617689683040636835239984555228990382841623643192469332321526095068", "id": "MD_9415457157795323377655551"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1322989780390492475203004 | 1322989780390492475203004696808298435942788519467249194513754124038029147829279040877730553235995695741484774977823618662283518798550825981267795131826695 | 2025-04-16T16:08:56 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.109648 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6761919404491326575604383 | 6761919404491326575604383584783544933973143488551983018976608088443124217042057676880593160701734633809077678756532152458042348672658363215914059668426567 | 359157015363585557504892155967208915363275796804158000232292294425331069728514155765024049699430308733920591258645242352387363039653230440834484897985735 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4717028839,
0.7420162707,
-0.1467135666
],
[
0.1238813934,
0.4211912942,
0.1595652778
],
[
-0.7651522306,
1.2690641048,
-0.74884655
],
[
-2.2182090868,
1.0642527662,
-0.4729969792
],
[
-2.8426220866,
-0.1586564637,
-0.9155255124
],
... | [
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_5965"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0343/MD_6026518675541330008570343.json | null | {"dipole-moment": 1.3134, "electronic-spatial-extent": 1355.7348, "enthalpy": -422.467641, "heat-capacity": 32.55, "homo-energy": -0.22817, "homo-lumo-gap": 0.29056000000000004, "internal-energy-298K": -422.468585, "lumo-energy": 0.06239, "polarizability": 74.73, "zpve": 0.155668, "hash": "6026518675541330008570343596727705121744208237224978397625316881564900519131548668193758343573618045718672670006573848539183667337401898432342851888140091", "id": "MD_6026518675541330008570343"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1323270404277204526796267 | 132327040427720452679626787430024640707047562461283881934656791582340313235482057287632311597725387384336807821744283685944101030577343300550275087342413 | 2025-04-16T16:51:12 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.186593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9223717317618976320170391 | 9223717317618976320170391915045130304696414640022652257187045747685495724256794599801857964909306225969802479477534765094097620869047820765104002740729340 | 4120956140020058655540369311161321074666378769481779196677744413818122086864912743898096657572128508830408447757791439805952532068713963794250879061890837 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0232456932,
1.5725897128,
-0.0921047088
],
[
-0.0178663789,
0.0463132193,
0.0153679855
],
[
-1.4176980094,
-0.5636710667,
0.1655432502
],
[
-1.3205944731,
-1.6553649437,
0.9110930596
],
[
-1.8652749747,
-2.4385312031,
2.0783625042
],... | [
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_3446"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8873/MD_8174748388386533562558873.json | null | {"dipole-moment": 2.5032, "electronic-spatial-extent": 1098.2918, "enthalpy": -422.508528, "heat-capacity": 32.133, "homo-energy": -0.23528, "homo-lumo-gap": 0.24158, "internal-energy-298K": -422.509472, "lumo-energy": 0.0063, "polarizability": 77.85, "zpve": 0.15672, "hash": "8174748388386533562558873734941538329476566880166544812920643791918798673563061019798084533481296549825005941110994884287330803929335525579522790872780816", "id": "MD_8174748388386533562558873"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1323715832611737733678998 | 13237158326117377336789982724114878365916385632549895256877133440647957281435668436178730081591443674471344943712304936168642933746182601314922222413889252 | 2025-04-16T16:02:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.607463 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8483476670510987453902635 | 8483476670510987453902635867722331540885222498613594418666248493797269051481264637942766022649755770139863146976490218709262306547057909709402754034394451 | 5703582729495709729315921887509194757475901168808157227563358214183578497494198721713724918839290671873285625170934445106977299131588083740282088475133986 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2265443431,
0.2335348896,
0.0734140836
],
[
0.0406181994,
0.1550638266,
0.0772409862
],
[
-0.8690124195,
1.1771214179,
0.2012896052
],
[
-1.9984262168,
0.2461589765,
0.1502526105
],
[
-1.0285578351,
-0.9433305964,
-0.0074811176
],
[... | [
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_0693"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3474/MD_5681607630182133295203474.json | null | {"dipole-moment": 4.009, "electronic-spatial-extent": 1334.5059, "enthalpy": -422.559571, "heat-capacity": 30.429, "homo-energy": -0.26705, "homo-lumo-gap": 0.27808, "internal-energy-298K": -422.560515, "lumo-energy": 0.01103, "polarizability": 75.41, "zpve": 0.157907, "hash": "5681607630182133295203474597959644375110281637836598925168330136720251187022037951319978780271860461572526317374846161473379144086313782362220654863164406", "id": "MD_5681607630182133295203474"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1324950899413458307823986 | 13249508994134583078239860824009913281975668449477851283983732288931067231112643839641703734309941789915611362487471899207095652234130899369749207214289210 | 2025-04-16T18:29:58 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.547644 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1235079784857906191853121 | 12350797848579061918531217573082924764163677066576240084475943592845721336372238834127858217253673780908613600890758132836845240273728816064629340701670858 | 8486718923640915829240190120053135601188111972794061607327588837789598090110648417664882867621496074737863568963186485974721319806360086224400426432470673 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.103027178,
-0.0008556995,
-0.5186291314
],
[
-0.057712358,
-0.0034602228,
-0.1822995748
],
[
-0.8522523794,
-1.2871630762,
0.0386032722
],
[
-2.2866813536,
-1.1359774015,
-0.5114903611
],
[
-2.3090790099,
-0.7887625099,
-2.0182880902
... | [
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_0668"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5481/MD_1067750361126931070035481.json | null | {"dipole-moment": 1.9784, "electronic-spatial-extent": 978.9964, "enthalpy": -422.597037, "heat-capacity": 28.898, "homo-energy": -0.2398, "homo-lumo-gap": 0.22358, "internal-energy-298K": -422.597981, "lumo-energy": -0.01622, "polarizability": 73.39, "zpve": 0.159915, "hash": "10677503611269310700354812045528501447364074766356934199741209179800255346420613419476885827752136323806293782923655126954942328945601034069092681041341919", "id": "MD_1067750361126931070035481"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1324921279513218378258948 | 13249212795132183782589484865834928888033607152828507761247500221531962288249495959936645223919717471107116394571319013295720508680478106812008017065312153 | 2025-04-16T17:52:43 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.803394 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5007089814099458506807184 | 5007089814099458506807184926319462670508935483993918201969879684856577510068274055946864119290943771741618175573588869492500307220389529713919333501111624 | 12157603199904848784454227575113989033984148733359727550562285515769580580206044809053684704399121200742786990612098043398198544373734835300634719609584968 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0973955536,
-0.0557696844,
1.1015132149
],
[
-2.0846768757,
0.1684201047,
-0.010944457
],
[
-0.9782517813,
1.2506821047,
0.1992417504
],
[
0.0226676973,
0.2460132351,
-0.3866455777
],
[
1.0921914947,
0.3456951807,
-0.9122676007
],
... | [
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_3532"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5052/MD_1230906164388596069595052.json | null | {"dipole-moment": 4.2914, "electronic-spatial-extent": 1302.3781, "enthalpy": -422.528504, "heat-capacity": 32.935, "homo-energy": -0.24095, "homo-lumo-gap": 0.22011999999999998, "internal-energy-298K": -422.529448, "lumo-energy": -0.02083, "polarizability": 76.56, "zpve": 0.154971, "hash": "12309061643885960695950524451667306264978664657711766384744290626116232784979678494906030435367905017539750980688744792153454572681821898800904951661185615", "id": "MD_1230906164388596069595052"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1324361054186174489282277 | 13243610541861744892822778701673336167682788354940539408747134223434203459852841234587319759050317803061965984218022672123774165192141021637203376868242551 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.726449 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1528356923224779508725524 | 1528356923224779508725524220525539440397349186039999582908187233429987850948220270710984285838752638764380610628155487101468650617408523352662117572945442 | 9716678492618837865227869392724387342520217804949855306538003676952650632498022728311292511993298287283549233446019581873058201695500994783544402918667244 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0443584284,
1.096335148,
0.3222824547
],
[
0.8057910492,
-0.3957262387,
0.0494296186
],
[
1.4772706483,
-0.8623011599,
-1.2097425869
],
[
2.9082888405,
-0.9764646859,
-1.2145245725
],
[
2.1287949254,
-2.1418533976,
-1.4954383223
],
... | [
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_5117"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1819/MD_2252753989463647958351819.json | null | {"dipole-moment": 3.1114, "electronic-spatial-extent": 1074.3584, "enthalpy": -422.49276, "heat-capacity": 30.23, "homo-energy": -0.24066, "homo-lumo-gap": 0.31297, "internal-energy-298K": -422.493704, "lumo-energy": 0.07231, "polarizability": 73.84, "zpve": 0.157193, "hash": "2252753989463647958351819010973850860879146914825620554198292394175723363558420468472025708495075306751238646174072215149458226306164836595811560012781995", "id": "MD_2252753989463647958351819"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325020967818525931836998 | 13250209678185259318369985256115229315291704633357472910347458887028040137623688066218213176002255045782446111204366121787881270662342194671003577208354650 | 2025-04-16T16:50:24 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.794215 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9544617733281655754157284 | 9544617733281655754157284828646103662296870646916884691157372246839748950340819708474019630048040685634076395935606067029576030031246456773402002017970781 | 5068654124360013104631624460592830828122399388704272430430945090929578738933769859587293401258394132595642798368483109604995629274998341247820686334676180 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4259890318,
-0.097683124,
-0.1328482779
],
[
0.0538112805,
0.2273503346,
-0.081974138
],
[
-0.372651998,
0.8040205549,
1.1481990661
],
[
-0.003377686,
2.2990881484,
1.2468909483
],
[
-0.8695697041,
3.1489362666,
0.3358105393
],
[
... | [
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_5659"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5041/MD_9373980784477609254165041.json | null | {"dipole-moment": 2.9308, "electronic-spatial-extent": 1200.9793, "enthalpy": -422.5654, "heat-capacity": 32.459, "homo-energy": -0.23738, "homo-lumo-gap": 0.22474, "internal-energy-298K": -422.566344, "lumo-energy": -0.01264, "polarizability": 78.05, "zpve": 0.156353, "hash": "9373980784477609254165041542463971342431577807042483399929487386153433191384288694357776328341657449221790618484745217528386304202257386851246875711942928", "id": "MD_9373980784477609254165041"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325113276180811836614125 | 13251132761808118366141254802221483025434975552368605062711645639825372927040761995015689289536689175899337225720933574423281441188750932796589156292640801 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.012096 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1282278161481917789232694 | 12822781614819177892326943410718531304532993116598858737104832627279364982656375381973361763289705042216413653634561935380304329243748243353696362950462513 | 1360752474296060920095239662977955312207960880536501566455298948949288615496530050212937261471059142320762241028079419955406869152524045405304333931320859 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.9879325137,
1.5516979866,
0.1945093865
],
[
2.5268535357,
1.4143872878,
-0.1856277482
],
[
1.8449963982,
2.3767941994,
-0.4733777144
],
[
1.9873481165,
0.0186406571,
-0.1887659246
],
[
0.7584090244,
-0.2983857915,
-0.9865867937
],
[... | [
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_1111"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9135/MD_9113748068245582613019135.json | null | {"dipole-moment": 0.9006, "electronic-spatial-extent": 1286.4338, "enthalpy": -422.571245, "heat-capacity": 35.501, "homo-energy": -0.25262, "homo-lumo-gap": 0.20657, "internal-energy-298K": -422.57219, "lumo-energy": -0.04605, "polarizability": 78.48, "zpve": 0.153407, "hash": "9113748068245582613019135094058750768024666902170737415014521869807095845415454937728159947411939797659821920542978524963558763257418625695587637824225718", "id": "MD_9113748068245582613019135"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325352569058392193531503 | 13253525690583921935315033202052504142534447615648507779402436874086268908761012782137171486988018068532063964656231520333572705523042523717019371031930307 | 2025-04-16T18:55:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.051707 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3036634540471860097943378 | 3036634540471860097943378593718528855783837928212823448810384211630613153461063300083541842310698984322245322923597213290247500854472469442424804021525709 | 261333214346917054777167393532515526541893965205283656037889269118550735035725444957716122892740438225557871079406170775172140730624007351004505397039626 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7199505218,
-1.3344278051,
-2.2180864126
],
[
-0.7934609573,
-1.4619110336,
-2.0464519838
],
[
-1.1580962215,
-2.7225212927,
-1.4873579922
],
[
-1.3643371649,
-0.3210307348,
-1.2209401355
],
[
-2.8147216139,
0.0635120955,
-1.3434406888
... | [
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_1304"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1266/MD_2300233319803916016261266.json | null | {"dipole-moment": 1.5662, "electronic-spatial-extent": 1351.6038, "enthalpy": -422.499071, "heat-capacity": 38.217, "homo-energy": -0.24101, "homo-lumo-gap": 0.27249, "internal-energy-298K": -422.500016, "lumo-energy": 0.03148, "polarizability": 79.23, "zpve": 0.152956, "hash": "2300233319803916016261266129629005392696647949017442026933737512874275071867598786839484560551093887951674592090231926632489540538625090706656398756157172", "id": "MD_2300233319803916016261266"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325729890760380898448603 | 13257298907603808984486031757552173274777708973252043185927804661959530039637711595959216918457133198844323033250887571606497808816478949543585715308476907 | 2025-04-16T17:44:15 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.30665 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7844234152550047586876989 | 7844234152550047586876989538747152134521203992258457103467193769544672707994910999981391218833239621593874432902388533088171352258075697162405531995046205 | 3440022088766619228244299656973166317840436744985544443727706095562112372954653439139584429441203248849423463412340584578446689622995092079390607764971741 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4811585203,
1.4466057029,
-0.0463178933
],
[
0.6505598212,
2.5000076721,
-0.075425942
],
[
1.200201928,
2.8567835163,
1.2827015904
],
[
2.0918622923,
2.1835858123,
2.0159226877
],
[
2.7512084753,
0.8982923542,
1.7041690157
],
[
... | [
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_0350"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1181/MD_7022488415046924461671181.json | null | {"dipole-moment": 2.2107, "electronic-spatial-extent": 1023.5223, "enthalpy": -422.514528, "heat-capacity": 30.139, "homo-energy": -0.24022, "homo-lumo-gap": 0.24156, "internal-energy-298K": -422.515472, "lumo-energy": 0.00134, "polarizability": 77.35, "zpve": 0.158756, "hash": "7022488415046924461671181637652958677561517254708960049468222423523150675431488159059539595757672080922122904899307366387807632121000037473836366721566263", "id": "MD_7022488415046924461671181"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325816478538477404082075 | 13258164785384774040820755485284718494632137226284138024873714155776549511102019651886631534438696493855876778438357384922639702233049250217979005565659975 | 2025-04-16T18:09:08 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.552287 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6429409816774903181840641 | 6429409816774903181840641400609272210085853109104283376170082212598400237096580300987165248076133519493872928965766462327048598521579639901868756396227924 | 3634139050529802375399113508309017775406515126931951595965345435509972447990802141713770817881673382016728318355520888163128945909773010969166354493457171 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0850843788,
-0.6031890331,
-0.8944473219
],
[
1.1180592141,
0.2502732659,
0.3782348958
],
[
1.8358318002,
1.5905645667,
0.1957259173
],
[
3.2069075327,
1.5006440828,
-0.1999718671
],
[
2.9208303841,
1.7185880831,
1.1825351983
],
[
... | [
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_3162"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1309/MD_6639601782474139272201309.json | null | {"dipole-moment": 3.1902, "electronic-spatial-extent": 1006.6846, "enthalpy": -422.522551, "heat-capacity": 31.824, "homo-energy": -0.25743, "homo-lumo-gap": 0.31762999999999997, "internal-energy-298K": -422.523496, "lumo-energy": 0.0602, "polarizability": 73.49, "zpve": 0.156068, "hash": "663960178247413927220130903198188403741281136145361479688670562509943214031549326675454499478376610457795518647388175420990777949862767701893206130664468", "id": "MD_6639601782474139272201309"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325874044375382714791354 | 13258740443753827147913545475350422790058048372959291584507533223554556972765966275939673138321115243403724125943546185707793074518686008872876740249841908 | 2025-04-16T21:27:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.879477 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5340306945890166263818047 | 5340306945890166263818047852638648556328243903668050826460475273094125463067686700364239694095745819177752259922887237066687663119580474295733197259659573 | 12329410245934002924131311223472248655026937091488774102393934687506904600114194853545045037724429083767076408653688302485448960158545984903045422954123683 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5785266491,
-0.6994795123,
-0.2223761834
],
[
-0.6489844114,
-0.6116746255,
0.4643466293
],
[
-0.6217494903,
-0.3800611589,
2.0070305773
],
[
-1.5054107534,
0.8855288626,
1.8426903671
],
[
-0.7278789572,
2.2189580223,
1.7809618708
],
... | [
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_4267"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4664/MD_7140133677931758024624664.json | null | {"dipole-moment": 2.5069, "electronic-spatial-extent": 1080.9896, "enthalpy": -422.532476, "heat-capacity": 32.533, "homo-energy": -0.24379, "homo-lumo-gap": 0.21865, "internal-energy-298K": -422.53342, "lumo-energy": -0.02514, "polarizability": 76.11, "zpve": 0.156066, "hash": "7140133677931758024624664018990106202496983011270827659464029687943924636822492031314497649424104213211991180723790715300256308960882957604768121010986651", "id": "MD_7140133677931758024624664"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325431881023709128262163 | 13254318810237091282621632203234819829018657982877149600222013725313856584720836123097273478108184380269777814993745761577577498751619045600854761582426251 | 2025-04-16T18:02:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.683945 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1300024488353463512657543 | 13000244883534635126575435258041777906216687414154536625329983394602947316398806644435345982507008581760446526961163076331555410196650929120256598421072387 | 3680809722198363805649622176044511837944809997764347835688084997441283066319809501732392840446000680789536057734102865737782184942798124068323966148647633 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2747826351,
0.3533347949,
-0.7420627262
],
[
-0.1087086642,
-0.14727595,
-0.288030304
],
[
-0.2612329378,
1.2612635436,
0.3242474431
],
[
-1.5028492827,
2.1518731259,
0.0331723498
],
[
-1.7392920877,
2.3062641845,
1.5538471522
],
[
... | [
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_0491"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6533/MD_1290058634101576636606533.json | null | {"dipole-moment": 2.984, "electronic-spatial-extent": 1086.6703, "enthalpy": -422.490633, "heat-capacity": 29.341, "homo-energy": -0.23908, "homo-lumo-gap": 0.29919999999999997, "internal-energy-298K": -422.491577, "lumo-energy": 0.06012, "polarizability": 74.59, "zpve": 0.157597, "hash": "1290058634101576636606533062132545126817433257436189012841980642848633668396092068684171458827312706412141142901166110975045559975742301926849985843957711", "id": "MD_1290058634101576636606533"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1325453773286707984453486 | 13254537732867079844534866203994513282630981217580764711199841475053119856584451681084945841429735340327757412470440134999663937004420889203177647383647863 | 2025-04-16T16:43:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.705125 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1197738318173057568839659 | 11977383181730575688396591176282430080612168652325530458959530880757977039786772700539623224034607771511411843089341528719003296923814831330422429851782737 | 9029082682261039898758342151866746874391580642997362101048536371161198532589749237690980710476526800619296959147990594129295320565286156237762643247990791 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.767220374,
3.8152417217,
1.4624602549
],
[
-1.90953146,
2.7460831064,
1.6914002507
],
[
-1.4261911778,
1.9704050259,
0.4806041998
],
[
-0.5558112004,
0.9549790037,
1.2520116521
],
[
0.0794305595,
0.0325623897,
0.4114365048
],
[
... | [
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_2113"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5581/MD_6022100134126087219375581.json | null | {"dipole-moment": 2.6019, "electronic-spatial-extent": 994.8537, "enthalpy": -422.565758, "heat-capacity": 31.8, "homo-energy": -0.22794, "homo-lumo-gap": 0.29664, "internal-energy-298K": -422.566702, "lumo-energy": 0.0687, "polarizability": 73.31, "zpve": 0.157923, "hash": "6022100134126087219375581939551095011417300377914247376679454788297963028373872037577659682311626424572288871183345164236260907902383353021428126711084378", "id": "MD_6022100134126087219375581"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7765065346571761592985981 | 7765065346571761592985981753102643987404803206980414803313932586772296870067640167918525252723764603150767545689506328852835704089773339824950603454330300 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.824546 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3234134743209801092285243 | 3234134743209801092285243283093345382293840094699952408452036419193770705476885425942197595680131383974486296803172910977779203347554352994908925866046027 | 1569668299934914317799350751086474251427491569234900966282391939959090849148592189990089302456770626829779448800986474828692454839502106918994265752982590 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5138473279,
0.3416893324,
-0.0059965959
],
[
0.1264098858,
0.0648298314,
0.0164067793
],
[
-0.5115591307,
0.4766248121,
1.1806026251
],
[
-2.0358331744,
0.2500376836,
1.2184872658
],
[
-2.9149224498,
1.252239221,
0.790911132
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5423"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4843/MD_1185330070471551568914843.json | null | {"dipole-moment": 1.7534, "electronic-spatial-extent": 1331.7425, "enthalpy": -422.491404, "heat-capacity": 35.934, "homo-energy": -0.24183, "homo-lumo-gap": 0.28714, "internal-energy-298K": -422.492348, "lumo-energy": 0.04531, "polarizability": 78.74, "zpve": 0.154165, "hash": "11853300704715515689148433672289018947214561094298939784158540374008514280273420926590691373645950975596958265872098575658810035010368346510262288183865831", "id": "MD_1185330070471551568914843"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7761230990494680788464971 | 7761230990494680788464971685362853326046791966979765791795814286756099086394426364311455885310162151659174420518584770286662506170648048383694953021054152 | 2025-04-16T18:56:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.221242 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1600626652768166947628957 | 1600626652768166947628957006591568077921227853378549413760948175739703227253877343271853119076033322006854046996611684216518621019396848466741293201904732 | 6635512275578217131460052020287757989231471127500741524649835564063004339705793352147513592034119738066003001277851594675407214936943061281864492904756293 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2561717998,
0.9470287768,
0.4924268373
],
[
0.8268171195,
-0.4803905731,
0.1241477389
],
[
1.5282902017,
-0.9925408509,
-1.0917242772
],
[
2.917089779,
-1.3643447799,
-1.0187317745
],
[
1.9630369262,
-2.3099275415,
-1.5438577598
],
... | [
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_5112"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9725/MD_8010014672264512273429725.json | null | {"dipole-moment": 1.0663, "electronic-spatial-extent": 1096.9442, "enthalpy": -422.471894, "heat-capacity": 33.842, "homo-energy": -0.22638, "homo-lumo-gap": 0.28705, "internal-energy-298K": -422.472839, "lumo-energy": 0.06067, "polarizability": 74.54, "zpve": 0.15464, "hash": "8010014672264512273429725844991270331916293047774207736642166775885345567467354470603543702737338802996657016620585058040408167673215484908988489558220433", "id": "MD_8010014672264512273429725"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7762290808594082745577305 | 7762290808594082745577305346961482788905913924518410699907384273884092693988779657583722666958082271659970007840916616997413270890837752549615500099368394 | 2025-04-16T17:31:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.510899 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1208284504798660721423444 | 12082845047986607214234445932061790094664096946763789503304279785924465456317793914615380894706844601885355775808474861600078367263854741833533636442096729 | 1087417165874713612050661928369157267374285428544066675233408118240263232750132247188863079836477530972590538016974830195438142215239006287984332388183065 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.826144575,
0.0182639108,
-1.0783703152
],
[
0.0464394387,
-0.0166966578,
0.1129415742
],
[
1.4419388284,
0.3300106515,
0.2268008611
],
[
2.2666620936,
-0.7383939612,
0.9297266776
],
[
3.6057976021,
-0.8610242483,
0.4879914851
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_0427"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2294/MD_1287462141317029069402294.json | null | {"dipole-moment": 2.0285, "electronic-spatial-extent": 1102.554, "enthalpy": -422.520902, "heat-capacity": 30.86, "homo-energy": -0.24365, "homo-lumo-gap": 0.2478, "internal-energy-298K": -422.521847, "lumo-energy": 0.00415, "polarizability": 77.51, "zpve": 0.157951, "hash": "12874621413170290694022947381007518975200465939812559628958142284344089393318535433377265632871413215694115176664821838357557613273653371179057013254820932", "id": "MD_1287462141317029069402294"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7762529107492529787306380 | 7762529107492529787306380550573360867274268342620540259374248981824362332336440579831235107960835228687815600082502273041115323396922270444284535772390398 | 2025-04-16T17:11:55 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.113658 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9114752956259710357153678 | 9114752956259710357153678757120827085817224236848572104184507246612064369882359317551480336095506931049677825181919863200365804076927216294402773607824922 | 7098121543604190510683753378584078896771584635846982454940574890840442843386223631348227840708594617551769005601771060113886312831276502722465894837034820 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2484914806,
1.1837807476,
0.3217717335
],
[
1.122462813,
-0.3230311392,
0.076656624
],
[
1.855434056,
-0.8029931092,
-1.1809335976
],
[
3.2204711494,
-0.4436924831,
-1.1793557559
],
[
1.5234255991,
-2.2620117206,
-1.5774649861
],
[
... | [
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_4851"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4450/MD_1231692160734739890744450.json | null | {"dipole-moment": 3.972, "electronic-spatial-extent": 1106.2073, "enthalpy": -422.541081, "heat-capacity": 34.204, "homo-energy": -0.23577, "homo-lumo-gap": 0.22293000000000002, "internal-energy-298K": -422.542025, "lumo-energy": -0.01284, "polarizability": 76.05, "zpve": 0.155181, "hash": "12316921607347398907444509926948759925902510329747434559818959719523829770119998896229710667583320884683668284899645475132661593827410827247917874970808659", "id": "MD_1231692160734739890744450"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7774496758619330361062809 | 7774496758619330361062809751012513610255810363110941586419431810929691005928933971087896859536584234066248199987865293233301577671014484033815216966583494 | 2025-04-16T18:40:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.696662 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1027973334959154447778248 | 10279733349591544477782487966740878018139918417086652769895524946943651933921461668629696855984804980979950813694183264611980408330582545032013756277834444 | 5457242608637454612991930711569562488295595679494936243111515276887495589644049108564110355787491480981508794734907891774095900906533279001891448005803151 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
5.8610113873,
3.3034126759,
-1.1823534635
],
[
5.1660120603,
2.2952949187,
-0.2631843336
],
[
3.6979747683,
2.1213876606,
-0.6167736562
],
[
3.1440567635,
1.1640687273,
0.2962168152
],
[
1.8514700439,
0.8550708333,
0.1672871727
],
[
... | [
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_0070"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5138/MD_3504859356635738202765138.json | null | {"dipole-moment": 1.1869, "electronic-spatial-extent": 1688.2938, "enthalpy": -422.559977, "heat-capacity": 32.682, "homo-energy": -0.19111, "homo-lumo-gap": 0.22973, "internal-energy-298K": -422.560921, "lumo-energy": 0.03862, "polarizability": 79.65, "zpve": 0.15641, "hash": "3504859356635738202765138005460405632089869053572539069963048498980134239802716370452989375772218107925114071583631084810732190347140926707427581684161912", "id": "MD_3504859356635738202765138"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7779543332481434941349731 | 7779543332481434941349731671068573701091725811211098210886481722205259730444470836334883083325014834244387925416537817473390861518388752262262307937544789 | 2025-04-16T17:47:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.567417 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1029280156403961925990896 | 10292801564039619259908960161607746929758741922279459531932519405786270988563130504101852372410155740543833370606850724865955045234667743174854058809678890 | 5754222332127951914270965168139144652612112257730250999718678736912644297936077712271013445483580905353449291153250843072979837632293274370028189678989727 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.5876883383,
-0.2266031654,
-0.0666357661
],
[
1.1856360065,
0.166372379,
0.5043199251
],
[
0.5902695431,
-0.0834647436,
-0.8757541184
],
[
-0.6940380424,
-0.6192444928,
-0.9939015
],
[
-1.0737636819,
-0.3846973873,
-2.334512799
],
[... | [
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_0537"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3297/MD_4953104385149163651633297.json | null | {"dipole-moment": 1.2861, "electronic-spatial-extent": 985.7435, "enthalpy": -422.524828, "heat-capacity": 28.563, "homo-energy": -0.2456, "homo-lumo-gap": 0.32432, "internal-energy-298K": -422.525773, "lumo-energy": 0.07872, "polarizability": 74.01, "zpve": 0.158989, "hash": "4953104385149163651633297977463458561357343801348591115170940486008587264516603429894519743558535739284179276292858674957906952669462492984297803664723225", "id": "MD_4953104385149163651633297"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7772394301604365904113143 | 7772394301604365904113143554249170817785398595412846301260088415984147715787185571521865304289113643290109316463497911348519910329234352009933905101733698 | 2025-04-17T17:35:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.167727 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4137902905063342754239896 | 4137902905063342754239896722784198319211011851616418658549720159585568377701250503089595309929243972317047500367294502469839923108071675261085120197605139 | 12771329096567304256095663805641187953895268307506371164334776550427519055800273330303510356677210089320652142604707554367335508305784032951975033609792801 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.346118098,
1.1047615517,
0.5265172567
],
[
0.9402023252,
-0.2892578246,
0.0395808517
],
[
1.7429098308,
-0.7714417074,
-1.1729270312
],
[
1.3288949012,
-0.1752307831,
-2.5370715737
],
[
2.0028927827,
-1.0893480575,
-3.5858563954
],
... | [
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_5504"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3755/MD_2061607564958140677823755.json | null | {"dipole-moment": 2.7979, "electronic-spatial-extent": 1147.2815, "enthalpy": -422.544466, "heat-capacity": 31.021, "homo-energy": -0.23033, "homo-lumo-gap": 0.21153, "internal-energy-298K": -422.54541, "lumo-energy": -0.0188, "polarizability": 75.08, "zpve": 0.157284, "hash": "2061607564958140677823755347323326234771340297873972106469760320643738954465534890900328613561601915930433459120749065769709222348160446407925043993066572", "id": "MD_2061607564958140677823755"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7777130929589783993147297 | 7777130929589783993147297170184201338679118698332255481870359535257882976468359858757120810710573320908357103404264811540945066032491193094235212914198179 | 2025-04-16T16:50:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.873853 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3005006724678781180697433 | 3005006724678781180697433464379973631615163708018226707611472332823316065554862481456559392885088486348660598638933218856505344298325485541059563135692400 | 5142507325383884184776372732543209254398246469766674345478620883913789317795681932149527389666381400750572935821975935050952463305723901310297993727354929 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.0982026942,
-0.6386122417,
-0.7527090861
],
[
2.4577215436,
-0.420731942,
0.5761102862
],
[
2.3584478552,
-1.5044540486,
1.5157544796
],
[
2.9738509732,
-0.2778187568,
1.9490797739
],
[
1.8359103808,
0.6646613718,
2.3521659392
],
[
... | [
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_2045"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1506/MD_1696525326872506199291506.json | null | {"dipole-moment": 0.7447, "electronic-spatial-extent": 1052.9488, "enthalpy": -422.496518, "heat-capacity": 31.743, "homo-energy": -0.23479, "homo-lumo-gap": 0.31024, "internal-energy-298K": -422.497462, "lumo-energy": 0.07545, "polarizability": 74.83, "zpve": 0.155701, "hash": "1696525326872506199291506812737214748457312255331403215000199519638444474262717602398557523465133268224386631542359025743999305458339219303721310443475186", "id": "MD_1696525326872506199291506"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7777107598214134554236418 | 7777107598214134554236418125826792929519110627085128603900835535191527758154795571775672139273659397845088418375662089305946687396997903399802254393110744 | 2025-04-16T16:03:53 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.222703 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4828855743879308948404822 | 4828855743879308948404822937812867534545904778695376020931853958581131841044449591291748070647045252665047844819186145189835147872834160289823477057349254 | 6424591400372844495195690037995918288812670360619588853780479258694737464418347377411126190823780066781308089462929658826917431419756293400456973539698826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4174673621,
0.022987642,
-0.0810398015
],
[
0.0109012469,
-0.0709940151,
0.0616697149
],
[
-0.4634811983,
0.5752665771,
1.1924348585
],
[
-1.8510541941,
1.1457728544,
1.0895002619
],
[
-0.6640628061,
2.0840319522,
1.1575489808
],
[
... | [
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_5711"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5621/MD_8214108401784170898135621.json | null | {"dipole-moment": 2.2749, "electronic-spatial-extent": 1164.5685, "enthalpy": -422.508391, "heat-capacity": 32.293, "homo-energy": -0.20271, "homo-lumo-gap": 0.21573, "internal-energy-298K": -422.509335, "lumo-energy": 0.01302, "polarizability": 79.63, "zpve": 0.155635, "hash": "8214108401784170898135621244043440815634379201952738798249802072043013965232174558385613016405453571094317504704638473670342334149506824235421974522968708", "id": "MD_8214108401784170898135621"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7781074167141706961344376 | 7781074167141706961344376254588718811917016092784768441036291702916097485719951364281064044671024731651602253824937522891009777383451673962068866596037834 | 2025-04-16T21:27:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.467224 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1064545483672113786697814 | 10645454836721137866978142123577965920226744478518534107682008623362874266372619371098330612641195727755699707797627092994326466229441661093687479659411884 | 7599315598181322130279730950595175296145220783951178147496117806507953267625417922373360530343766023109536495141962518294063713573954778969334016718800118 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.5423225119,
0.7934621024,
0.3060900527
],
[
-1.8371106052,
0.2722995826,
0.3500971316
],
[
-2.9274014044,
0.5097276093,
-0.7603736882
],
[
-3.6056527739,
-0.7569104122,
-0.1376894516
],
[
-2.1257480318,
-1.2277321968,
0.0604923631
],... | [
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_3090"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5517/MD_3761611506610495730825517.json | null | {"dipole-moment": 2.5711, "electronic-spatial-extent": 904.9192, "enthalpy": -422.522911, "heat-capacity": 27.844, "homo-energy": -0.24734, "homo-lumo-gap": 0.31732, "internal-energy-298K": -422.523855, "lumo-energy": 0.06998, "polarizability": 73.04, "zpve": 0.160874, "hash": "376161150661049573082551763906027000071530416725796964402164298151043767250854742706583330572712337918604364749635805728737224328350799351057833144763774", "id": "MD_3761611506610495730825517"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7782964601972419935301315 | 7782964601972419935301315081004074359515925438628965311335941058651369463024707454794168924572589766920856263049787043577817703765401267131074475521620435 | 2025-04-16T18:16:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.24888 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7628491700084658326684602 | 7628491700084658326684602019841571954807983508900115343406556491299165211136519517548053848345593322161296495869075074204126073479156793744482202040653976 | 10512855383440352296241845365448424295782973006847473686279870513674612414856740623496545089801512210931485468882846390204647937480741422219088700436444669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4954099249,
0.8328061865,
-0.7841162111
],
[
-0.0183437362,
-0.1293945154,
0.1603944475
],
[
1.358399501,
0.1694585137,
0.184443422
],
[
2.4494023843,
-0.8910615336,
0.1008934109
],
[
3.6802138283,
-0.3277365236,
-0.6270110863
],
[
... | [
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_0369"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9697/MD_2836821874164881994939697.json | null | {"dipole-moment": 2.8038, "electronic-spatial-extent": 1003.7796, "enthalpy": -422.512936, "heat-capacity": 29.353, "homo-energy": -0.24891, "homo-lumo-gap": 0.31892, "internal-energy-298K": -422.51388, "lumo-energy": 0.07001, "polarizability": 73.57, "zpve": 0.15865, "hash": "2836821874164881994939697607522516417972967272548763854804620635876659576329171740367319975759429326285813146809946432186812170232289079193189933050326264", "id": "MD_2836821874164881994939697"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7787199646254795949131831 | 7787199646254795949131831416688326061714992083968903432820952175314322632274837585882552481575379248135015751751470558079160364510869970856017599121336807 | 2025-04-16T21:43:16 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.04797 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7317383581676545343438457 | 731738358167654534343845724848199152263634219450832426078236571519784069994254336824700861361539934595360967937102335366962688013033204501392866080175159 | 9603136103249159500854631822527424491627785214049064924685263561356115636764301464806497434147717800435443785749398917271545155975461932105499134120292150 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0850823732,
-0.068677087,
-2.4112926683
],
[
-2.9065436388,
-0.0449862998,
-1.2689961126
],
[
-4.2100283755,
0.707186016,
-1.3029655575
],
[
-4.1998248649,
-0.8153129588,
-1.2640620186
],
[
-2.0479609471,
-0.0076441262,
-0.032781866
... | [
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_1638"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7585/MD_5199286945375108389947585.json | null | {"dipole-moment": 4.3188, "electronic-spatial-extent": 1322.6059, "enthalpy": -422.537164, "heat-capacity": 34.186, "homo-energy": -0.2332, "homo-lumo-gap": 0.22318, "internal-energy-298K": -422.538108, "lumo-energy": -0.01002, "polarizability": 76.29, "zpve": 0.154355, "hash": "5199286945375108389947585287108548821632702123488736991160240384874260882607008453027211736219111130925497474154065173392918190487044624552787449634174353", "id": "MD_5199286945375108389947585"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7773314582600123809917697 | 7773314582600123809917697103479625499559041392528484419895381621679069442672813028871668604397150408394518628796133176513556373872485606440353366357999790 | 2025-04-16T15:23:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.927641 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4505974021526643813730724 | 4505974021526643813730724465023772781027851617092229937957232190402595844439380930374532106917780939469843774069300930961293250149128308371927673930809370 | 9419415400903259498915697296429282146802729628641737749073885445225892174552329588323807974433567293001310254560557941501864932926862881032830183724973739 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.9686131175,
2.1068735181,
-3.9012028458
],
[
2.6641423788,
1.4777976803,
-2.5818428452
],
[
1.4594191587,
0.6044452603,
-2.1942432455
],
[
1.6401349726,
1.075325168,
-0.7010521135
],
[
1.9438323363,
0.0155152897,
0.3230738513
],
[
... | [
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_1863"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7665/MD_5478984148014059167537665.json | null | {"dipole-moment": 3.6111, "electronic-spatial-extent": 1239.8939, "enthalpy": -422.532936, "heat-capacity": 34.477, "homo-energy": -0.23534, "homo-lumo-gap": 0.21328999999999998, "internal-energy-298K": -422.53388, "lumo-energy": -0.02205, "polarizability": 77.22, "zpve": 0.153666, "hash": "5478984148014059167537665128007285607409067254100060772189805254242355162199367875965563652713948703116227701276059162290177236086065713739527696633102690", "id": "MD_5478984148014059167537665"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7785987112827932121074866 | 7785987112827932121074866619065481398061440791982610688257271328659991988231446195917718208518710294152231140173448199963679746124387965255758711402366620 | 2025-04-16T18:29:47 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.72654 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2221820980997266919261056 | 2221820980997266919261056258958281781209272437410126847879324196042599737321190768373756780760747960397723195386166285339241864694085852846874114548662945 | 11199697399230917915269918957666998111675843152645323104859960810525353214795216784441804994876339246388444186399354796680897316555973535230535653979311106 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.0310682702,
-1.166969742,
1.2420690008
],
[
-2.4092727082,
-0.8782911324,
-0.1295730367
],
[
-0.9381492293,
-1.3355373406,
-0.2069409699
],
[
-0.1213987762,
-0.1403487307,
0.2991316954
],
[
0.962415512,
-0.1844324222,
0.821164694
],
... | [
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_3551"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0150/MD_1187888583468879613940150.json | null | {"dipole-moment": 1.819, "electronic-spatial-extent": 1071.3251, "enthalpy": -422.565211, "heat-capacity": 30.776, "homo-energy": -0.2402, "homo-lumo-gap": 0.21669, "internal-energy-298K": -422.566155, "lumo-energy": -0.02351, "polarizability": 74.29, "zpve": 0.157493, "hash": "11878885834688796139401500680294123689617113785177984509456138972455899843900624510437341976182152010975551124027988174848404227303373577811627787711557699", "id": "MD_1187888583468879613940150"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7783785595721541593811973 | 7783785595721541593811973519426103452540329495356555962083245892645853249645731247338418370807575114354383293746876411637991787743212007987562882230179449 | 2025-04-16T20:42:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.893618 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9536647212169986012341655 | 9536647212169986012341655627689004014389909036030661709684050679115009882832411213347637818193601643001860834726419340186093580373334560144003330031687573 | 7778155885033937293673274185372435787859394259285843790137271905251342687049532378110969238933381214362536448435774111050637109846140852632975910485930976 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2675234095,
1.2768267992,
-5.7329746273
],
[
1.5630238364,
1.7303782485,
-4.4644758776
],
[
0.077093006,
2.0102854052,
-4.6634884595
],
[
1.7439929878,
0.6503281176,
-3.5070237536
],
[
1.4847667353,
0.9227014756,
-2.2265157534
],
[
... | [
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_0011"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3180/MD_9545356005103049354473180.json | null | {"dipole-moment": 1.2676, "electronic-spatial-extent": 1335.087, "enthalpy": -422.56797, "heat-capacity": 33.29, "homo-energy": -0.20061, "homo-lumo-gap": 0.2303, "internal-energy-298K": -422.568914, "lumo-energy": 0.02969, "polarizability": 78.97, "zpve": 0.155781, "hash": "9545356005103049354473180292171966000063445487717734435648573168941666123558399987265683118512119321944237304738564360445200209574286811335732154641875132", "id": "MD_9545356005103049354473180"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7783450799674008241538564 | 778345079967400824153856464588736157835598180642618691126076505821751915239154998404920231627215901737030082299077591902854664236826985579087020710458651 | 2025-04-16T18:44:29 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.490744 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1183983665855636128976271 | 11839836658556361289762717478891616387193676942420609936227533702481701894813501854808183294173928927843988222738030761394020763396258839059804212650054601 | 10355922265024317529283317964023234154671866451069808938531429748136493069909950426889732175109936457497263728029088061494624223868595592162278502792202537 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0694750038,
-0.2508704239,
0.1073819931
],
[
-0.9200100509,
0.4194067432,
0.794850571
],
[
-1.2181987538,
1.9378602422,
0.8259340447
],
[
-2.3122237271,
1.2219203077,
1.6987510346
],
[
-1.1867346123,
0.4132632695,
2.3778509286
],
[
... | [
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_2124"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9024/MD_3861013831410925467089024.json | null | {"dipole-moment": 0.8925, "electronic-spatial-extent": 1034.7942, "enthalpy": -422.484598, "heat-capacity": 30.459, "homo-energy": -0.2357, "homo-lumo-gap": 0.30735, "internal-energy-298K": -422.485542, "lumo-energy": 0.07165, "polarizability": 75.04, "zpve": 0.158164, "hash": "3861013831410925467089024250409769806801071565495999749153440371996574547428281617623275975643435563153217064956568379145699341202325095524869261718345607", "id": "MD_3861013831410925467089024"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7792478253208521805938681 | 7792478253208521805938681170391853343690470058273692285897558857484769036913013027503237572919820395996290568844340086070534807237889280910834389204346 | 2025-04-16T21:23:51 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.212136 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1950082859472414718327771 | 1950082859472414718327771758691014013890386797011503625311280960967481433577886745151691498379374292041234001448863593249345192301014541928181530274755265 | 12669023600322410594824650162467725807982865226307724105179241901417105920466749237686413928331363297962429707113028952208832148477484795505498511111927175 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
6.716873194,
1.0296175742,
5.0684334143
],
[
7.2186688231,
0.9491784999,
3.9810003392
],
[
6.5700353654,
0.7586016912,
2.8257847445
],
[
5.1336811174,
0.6420351439,
2.9229891745
],
[
4.592057945,
0.4327512374,
1.5187742695
],
[
3.... | [
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_0987"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0757/MD_9523627028103387057450757.json | null | {"dipole-moment": 1.8534, "electronic-spatial-extent": 2378.0646, "enthalpy": -422.539578, "heat-capacity": 35.429, "homo-energy": -0.26528, "homo-lumo-gap": 0.27336, "internal-energy-298K": -422.540522, "lumo-energy": 0.00808, "polarizability": 79.63, "zpve": 0.154341, "hash": "9523627028103387057450757577953396167145609007157450283133396875093221398130437536532855427375447740058997432291880161828307122390934205240650560947024616", "id": "MD_9523627028103387057450757"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7792960509633573759018053 | 7792960509633573759018053624999097804949375864092741923135428849295251367839981023605171955809611846633500377652180884943083330540711357913681183560984839 | 2025-04-16T17:29:28 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.892584 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7994083596699914678267138 | 7994083596699914678267138736038169007935912224661791545887192597603577990973005773578411047169979048757732235976515520071812906625458350839703061179507339 | 7610139418519435774574131224975119980356967905861013961882370610163948766060585144391950849922980567126419420378504329765769413937599917589918129635921807 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4568456274,
-0.4241585287,
0.4252393956
],
[
0.1186507421,
0.8241470653,
0.0567825855
],
[
-0.4518812717,
1.2318934417,
-1.2733521006
],
[
0.372814838,
2.0884111402,
-2.2030165252
],
[
0.0881895566,
0.6530890589,
-2.5752274094
],
[... | [
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_5139"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9583/MD_6978562645013274454539583.json | null | {"dipole-moment": 3.8969, "electronic-spatial-extent": 1183.4834, "enthalpy": -422.570334, "heat-capacity": 32.554, "homo-energy": -0.23599, "homo-lumo-gap": 0.22447, "internal-energy-298K": -422.571278, "lumo-energy": -0.01152, "polarizability": 75.41, "zpve": 0.156737, "hash": "6978562645013274454539583685651805489056073056942437566032655092559506041371315551387406173516064338267244681502646357399739032155901057955390815297034754", "id": "MD_6978562645013274454539583"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7792976397320875947250993 | 7792976397320875947250993460004412348603310338100719484645358873090193151312540410301943213381746349944394199793910770978821940945222955666411331016751109 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.524868 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1262433261319626921180769 | 12624332613196269211807696481839248069984553765252026688169605704848941611239328359317675445290971854132046077972545067916722260906654527488169214591651297 | 3961749221431315847329498478426811198302439904301078267857523747549455414314495361463097440624238765826873681801691203691034941881939462694778964603214195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3366441441,
-0.9501456541,
0.5066022359
],
[
0.6250422109,
0.3983096379,
0.2942354982
],
[
1.5659573198,
1.5574737499,
0.0888918544
],
[
1.61910536,
2.2851394468,
-1.0233433027
],
[
2.5993386762,
3.4078204921,
-1.1866988265
],
[
... | [
false,
false,
false
] | C7H10O2 | C7H10O2 | A10B7C2 | [
"C",
"H",
"O"
] | [
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] | [
6,
6,
6,
6,
6,
6,
8,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"dsC7O2H10nsd_5369"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5355/MD_1135091731795495425565355.json | null | {"dipole-moment": 4.6362, "electronic-spatial-extent": 1406.5153, "enthalpy": -422.591366, "heat-capacity": 32.5, "homo-energy": -0.25007, "homo-lumo-gap": 0.25581000000000004, "internal-energy-298K": -422.59231, "lumo-energy": 0.00574, "polarizability": 78.77, "zpve": 0.156855, "hash": "11350917317954954255653557663207219753024639317947502092962085298770326114054789225813906204863653537130099659957298732442293885866263475638441981828649308", "id": "MD_1135091731795495425565355"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7793284841670179564367128 | 7793284841670179564367128379293567227907678414069100551523064384014869352551396393958370317476190956134734859401200784951398437489782760130530370977778004 | 2025-04-16T16:47:36 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.644126 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1187566641197116391956992 | 11875666411971163919569927776435869286519431283626240164789928348165217016154100913560774856704581262149561538107438792443585293712457054822205064996005249 | 3378470971195046620932756360332475620820064806544014612050917158480178195291090563279127629500371260349674473681145456069713978549324965446469603759760915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0808505168,
-0.1148569965,
-0.0129351824
],
[
1.4286150822,
0.0335857414,
0.0240576101
],
[
1.864809683,
1.3622370252,
0.4063287958
],
[
2.5925448856,
1.5589019555,
-0.8280236547
],
[
2.1801544834,
0.1781113239,
-1.3191031112
],
[
... | [
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_1705"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5268/MD_1177168376730444581115268.json | null | {"dipole-moment": 2.5297, "electronic-spatial-extent": 1079.4249, "enthalpy": -422.522835, "heat-capacity": 33.75, "homo-energy": -0.24, "homo-lumo-gap": 0.20982, "internal-energy-298K": -422.52378, "lumo-energy": -0.03018, "polarizability": 75.44, "zpve": 0.154147, "hash": "11771683767304445811152684135948529058696008628281164449819896735678787102104907345001666485255697453095591425260552372933471284711073249726491280334806222", "id": "MD_1177168376730444581115268"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1326684199382778232961662 | 13266841993827782329616628807205864249048247242175392250792716479431131043783942606711108184950041099702703063155452692246572246159986234602093003247902048 | 2025-04-16T21:13:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.328555 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4480222816145283671591897 | 448022281614528367159189739972109388201988011983598702997840835818822620256165011949397598924145058869864313546440178197456805338551500068845139493655249 | 2404567730288655164693109360244229410888305167844132102989634164164188145497389050185736651134392527082875365511828408658395365252814136412023832408854065 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
8.0426316144,
1.395019151,
4.3414343889
],
[
7.1182012487,
0.6496722354,
4.1475711982
],
[
6.4577507234,
0.4188877812,
2.8074361174
],
[
4.9485617939,
0.6552065959,
2.8615681246
],
[
4.3906805247,
0.2004572559,
1.6495200205
],
[
2... | [
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_0985"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9584/MD_1102731395695845846569584.json | null | {"dipole-moment": 2.2359, "electronic-spatial-extent": 2459.651, "enthalpy": -422.506042, "heat-capacity": 35.99, "homo-energy": -0.25668, "homo-lumo-gap": 0.22820000000000001, "internal-energy-298K": -422.506986, "lumo-energy": -0.02848, "polarizability": 80.55, "zpve": 0.152711, "hash": "11027313956958458465695843232030564441916960016007044240796458398857073022205580374465760740004310993807069632189860676577799653635084640301180717701138680", "id": "MD_1102731395695845846569584"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1326549441161779095932105 | 13265494411617790959321053683843635571506675361170845527880663316844805162774240153764757507073908536371685087609102398478521723159072622542120403067494908 | 2025-04-16T16:08:27 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,496.810269 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5153311634798062532414929 | 5153311634798062532414929720585058552515417060968152534995093961194079355120265306223192225364770479389379494251137690320639725822587584572173996266464608 | 9702101521986592091673696292507495024031788094882444198127731399763202647867633474726707208958029551610295704245906230698337998128541920908646032923152201 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4856311134,
-0.2059720147,
-0.2617508627
],
[
0.3204744409,
0.5219178793,
0.1042764366
],
[
-0.7218900163,
0.5200660354,
-1.0393698828
],
[
-0.4375636526,
-0.5093825348,
-1.9653909073
],
[
-1.3509833104,
1.7089069405,
-1.7313620981
],... | [
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_4836"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1843/MD_6195000727847926752621843.json | null | {"dipole-moment": 0.7884, "electronic-spatial-extent": 1141.5682, "enthalpy": -422.457737, "heat-capacity": 33.072, "homo-energy": -0.20919, "homo-lumo-gap": 0.26931, "internal-energy-298K": -422.458681, "lumo-energy": 0.06012, "polarizability": 74.41, "zpve": 0.156355, "hash": "6195000727847926752621843179148391040574652183011265864065886563061116177189523279499239785581512402972524708810452585645489360044273362296447469518261972", "id": "MD_6195000727847926752621843"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327384974433820896827674 | 13273849744338208968276749968645410126296968922292483805724077703714658949316491970899729291623408024208236575305336714481386972814524867600156263200728700 | 2025-04-16T16:26:57 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.62652 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2874775498097890802593065 | 2874775498097890802593065410737239872240539463277865611610330873206726159665886604400079637719655098028165758235358657609872184988757764480486595504515589 | 4552087329762400569149850741109174569721139300017166181761813023264214595702430742665289260129523920746794756314116090727897515942927489236954438749918747 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6554091236,
1.3780962922,
0.1787107031
],
[
1.3296083036,
-0.0840208954,
-0.0810307236
],
[
1.698763408,
-1.1439905817,
1.0074321427
],
[
2.4686754256,
-1.9825228105,
-0.0426261953
],
[
3.9420736591,
-1.5841982027,
-0.2380459271
],
... | [
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_3902"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1258/MD_1079466942806471345321258.json | null | {"dipole-moment": 1.166, "electronic-spatial-extent": 1156.1994, "enthalpy": -422.523477, "heat-capacity": 31.847, "homo-energy": -0.25322, "homo-lumo-gap": 0.21762, "internal-energy-298K": -422.524421, "lumo-energy": -0.0356, "polarizability": 76.49, "zpve": 0.15593, "hash": "10794669428064713453212589516531518669093242468487515917967478626984457601907814561204069670849201020027510199483834267778555960877756158709738426951375570", "id": "MD_1079466942806471345321258"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327904562357623244582807 | 13279045623576232445828077557024216416994777192759029597877449514512574124500597894812553940180432914659889712163536903904455249277992777328938236130447445 | 2025-04-16T20:23:59 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.217623 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9521978014850073082253957 | 9521978014850073082253957342291386812280526707871751065639807221933605867818707139941818419500791499476623513534887878247336965424205872790092095130040172 | 8889776613360989102228445192988752091981855456781626470114377975399927743678139116440599171602430948712407403873928536154771748803838540653287854236015843 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1699651988,
-0.4196585554,
-0.1538533936
],
[
1.1790684026,
0.6167606149,
0.2735630113
],
[
2.5396217779,
0.0399091865,
0.443970098
],
[
2.7255416133,
0.9205763878,
1.55906125
],
[
3.2444550608,
1.0207475446,
3.0163113084
],
[
2... | [
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_3924"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0382/MD_1844540665176840317470382.json | null | {"dipole-moment": 0.4468, "electronic-spatial-extent": 1044.7459, "enthalpy": -422.475495, "heat-capacity": 29.746, "homo-energy": -0.24097, "homo-lumo-gap": 0.30289, "internal-energy-298K": -422.476439, "lumo-energy": 0.06192, "polarizability": 75.53, "zpve": 0.157744, "hash": "1844540665176840317470382697257484129607849523124969225013578981509731778405549599958000403228834372830948383090748964009912754921895239816140427803154928", "id": "MD_1844540665176840317470382"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327963322449107380071235 | 1327963322449107380071235626057821840363106295688038914589801516315425147989435706441231446928900080542741576500793637839370953751548808511516004962281740 | 2025-04-16T17:32:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.170593 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5424521663057551933737019 | 5424521663057551933737019976807195080108496090541042517614015749394409662259121477566459259297592607420062772945360957391621053543806678964304032315004268 | 7128142250932463060197458954593133766275019244264143714474527683729244993647102126400651446585475073912006989550143602150759459186639280839788627671084143 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5977703963,
-0.0956264688,
-0.5555305964
],
[
0.6224233705,
0.9246981143,
-0.6338752044
],
[
-0.7222617211,
0.3589663181,
-1.0673968877
],
[
-1.9353579103,
1.2358663118,
-1.5233821479
],
[
-2.5107253967,
-0.0416356473,
-2.2079155538
]... | [
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_5520"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4342/MD_1172074580799541272494342.json | null | {"dipole-moment": 4.0688, "electronic-spatial-extent": 1111.3258, "enthalpy": -422.508023, "heat-capacity": 31.37, "homo-energy": -0.24945, "homo-lumo-gap": 0.20305, "internal-energy-298K": -422.508967, "lumo-energy": -0.0464, "polarizability": 76.94, "zpve": 0.157467, "hash": "11720745807995412724943424498503594423386369946404548672704189249053244907535850728581212450827126376589993484647598681883752512772211032722887650823468270", "id": "MD_1172074580799541272494342"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327293115790353485019562 | 13272931157903534850195626489619675251896308505884569630483867488485497824149425983368008724607807863824577188249620780636129724619991812242484607388013388 | 2025-04-16T15:44:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.752653 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9192780589764407126953581 | 919278058976440712695358161248580240891376492820854899815745680929555650397399029879871105820027263092983422892780091719674298787359036384405048630321735 | 11610116483392085748458471615201201170403623462349979094259472030668896332238182730070100611530707886303958282619385554517192021950279891903576395791025707 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3838034628,
-0.2909257063,
-0.0903273906
],
[
-0.0196709355,
-0.2138514749,
0.0651219673
],
[
-0.422054031,
0.577356009,
1.1432936066
],
[
-1.9235935519,
0.5015918954,
1.4986753962
],
[
-1.5198132703,
1.0597315511,
2.8940041024
],
[... | [
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_5538"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5918/MD_6523270218913351943895918.json | null | {"dipole-moment": 3.8501, "electronic-spatial-extent": 1132.7683, "enthalpy": -422.491238, "heat-capacity": 31.548, "homo-energy": -0.23589, "homo-lumo-gap": 0.22835, "internal-energy-298K": -422.492182, "lumo-energy": -0.00754, "polarizability": 77.23, "zpve": 0.155739, "hash": "652327021891335194389591895884732761882757290635286601846730784089313708074927610694536804749268023476530858872639001588361130793706718956133572035786641", "id": "MD_6523270218913351943895918"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327206843093152623277221 | 13272068430931526232772215818949847107288182753225593909895893330318825731685604922765091492735703151799474704807031459431482148179723184829923051591387943 | 2025-04-16T17:06:25 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.926888 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4738468028029150984360119 | 4738468028029150984360119761195155414911926953313247015548185432897092645344066904729242393257541126408515993631929763770943079487899938866950530898456689 | 538958679301946995035171896332112417829379632919944610568997181630768952046796274825192981192420715433044784547769834155920429409432004649508913216522401 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4198065159,
0.2890836562,
0.0250934191
],
[
-0.7424811613,
-0.1967604615,
0.6392246489
],
[
-1.0866484487,
0.2577552589,
2.0727616561
],
[
-2.4126804281,
0.6423455292,
1.6662663762
],
[
-2.1242908287,
0.4093384051,
0.2695057467
],
[... | [
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_4430"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0946/MD_1037492793509349945730946.json | null | {"dipole-moment": 0.7366, "electronic-spatial-extent": 1086.0277, "enthalpy": -422.498941, "heat-capacity": 31.324, "homo-energy": -0.24564, "homo-lumo-gap": 0.31067, "internal-energy-298K": -422.499885, "lumo-energy": 0.06503, "polarizability": 75.03, "zpve": 0.156901, "hash": "10374927935093499457309466635325877286285165315722901266220539043832784664148694842500269828285037666325241837830314987320922515938661826846365551146633952", "id": "MD_1037492793509349945730946"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327251291405596058029895 | 13272512914055960580298955602199776448863523310907947505589627688391408830174663538744030221669610939694462702412400628378550399474718781713360763423194374 | 2025-04-16T16:29:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.167391 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1097828856375614382400102 | 10978288563756143824001025499486523812047730645509829835447748764157194566880464921693975143284564774635084172875658679836943673685366989099161465001881837 | 10416494581801711928814030448300206219913889363196257217851046246221046685685292965883929340063789529467134430761679373536038620924071754846771801226642951 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0763050149,
-0.0820723744,
-0.0324439885
],
[
1.4348799404,
-0.1388988969,
-0.1038853947
],
[
2.1901355816,
1.1420694051,
0.1489735715
],
[
3.7307486255,
0.9546126189,
-0.013942499
],
[
4.0146242901,
-0.4010062407,
-0.3978520766
],
... | [
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_5101"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7433/MD_1174299588720134624077433.json | null | {"dipole-moment": 1.6561, "electronic-spatial-extent": 1258.0545, "enthalpy": -422.470044, "heat-capacity": 33.148, "homo-energy": -0.23026, "homo-lumo-gap": 0.28486, "internal-energy-298K": -422.470988, "lumo-energy": 0.0546, "polarizability": 75.21, "zpve": 0.155408, "hash": "11742995887201346240774336072098425910958677353853024635368007135235617624130792748769260895195715495691018650738165219953295736321747444343965952405271906", "id": "MD_1174299588720134624077433"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327361813395794498567487 | 13273618133957944985674870070896167821325906062436576942794738536217458613549960073829419522546320251058826538987649957541018036963707239112776035803533845 | 2025-04-16T15:23:14 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.823585 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1110801188539574435711600 | 11108011885395744357116000437691925453462864866991477845220622712549133945762466144299942299556263404556773381057295013775864696784508637906827242209991863 | 6952906993004747742954451885985941307821506313678854827506632825702552013363665426802480303136887518660027649906795494524859945375313323469174076122179901 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.2839741967,
1.5487514441,
0.0414696743
],
[
1.6965320697,
0.1627927877,
-0.2444836422
],
[
2.4606803187,
-0.5803017727,
-1.34517996
],
[
3.8506090851,
-0.7852813603,
-1.0546288478
],
[
2.9362603348,
-1.8850134732,
-0.8732096678
],
[... | [
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_3157"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0346/MD_1030306364795246159830346.json | null | {"dipole-moment": 1.4056, "electronic-spatial-extent": 1037.1866, "enthalpy": -422.5329, "heat-capacity": 31.981, "homo-energy": -0.24521, "homo-lumo-gap": 0.32277, "internal-energy-298K": -422.533844, "lumo-energy": 0.07756, "polarizability": 73.89, "zpve": 0.157053, "hash": "10303063647952461598303467908119498673943648160680937380142762291577418074664493653887577572363346299231515782476690511343439028924657475858412742007809434", "id": "MD_1030306364795246159830346"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327713486859036544438698 | 13277134868590365444386987023697636617104150054690043583485002254330885146421801174339294654044435926537399093713638698868607301490697148422031234522680763 | 2025-04-16T21:09:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.37642 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4476744798985991050843354 | 4476744798985991050843354582903563000716725269978601371566835019164677546131245051950923376544216630061222592656733520118421425108199357305730081161835537 | 2402435858823418828990245574252267023509637668976663801982510473807349346846187850243929871587714599417259988586854455536838375436215656019739693987887571 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3965164329,
-1.8237164929,
0.6788625283
],
[
0.0668865272,
-0.4970009014,
0.4970888273
],
[
-0.4373983142,
0.4614239181,
1.5810874372
],
[
-0.0270497528,
1.9042570155,
1.3270129631
],
[
-0.1678281352,
2.9854665243,
2.4600355506
],
... | [
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_6021"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1611/MD_2298845577208369769991611.json | null | {"dipole-moment": 2.1411, "electronic-spatial-extent": 1398.4102, "enthalpy": -422.513768, "heat-capacity": 32.182, "homo-energy": -0.24527, "homo-lumo-gap": 0.25451999999999997, "internal-energy-298K": -422.514712, "lumo-energy": 0.00925, "polarizability": 76.0, "zpve": 0.156739, "hash": "2298845577208369769991611735829690935618148559054106760960281476738435727495501234188822004592780806862701144536905809693328546828704993698104010972074602", "id": "MD_2298845577208369769991611"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1327733308730179685710889 | 13277333087301796857108895722522378732479643789978473071432492828534946473586027800494027396383271133248221696437877200509774176906233734599995130518420540 | 2025-04-16T15:09:30 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.913863 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1101807463394572281488091 | 11018074633945722814880913788197500665933390432028395420757847096486332304626098973469203710065470556067800975002863115545992006875320224292179793868102337 | 1609204976124414732704496232386606017151376714176683662405100198431914568457547733519295328092033361332353115017498946262506288062699400802771608866196239 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7391702387,
-1.1364577049,
-0.6226086712
],
[
0.6958130239,
-0.0893590479,
-0.0243316548
],
[
0.4858754644,
1.2446494365,
-0.6901817755
],
[
-0.8541155261,
1.976565585,
-0.3674426166
],
[
-0.6660378589,
3.286091969,
-1.1694257162
],
... | [
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_0818"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3167/MD_3606273943829055054243167.json | null | {"dipole-moment": 2.8281, "electronic-spatial-extent": 1070.7025, "enthalpy": -422.573167, "heat-capacity": 29.148, "homo-energy": -0.24357, "homo-lumo-gap": 0.21873, "internal-energy-298K": -422.574111, "lumo-energy": -0.02484, "polarizability": 74.86, "zpve": 0.15918, "hash": "3606273943829055054243167949737790624969897499107049878291446574017516082623282412364376766785058804401685349371214692580593391797208183491227807801521483", "id": "MD_3606273943829055054243167"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7798427945212895266303677 | 7798427945212895266303677081821400552464636719069723738909802876601369880129836831278671973197302410963493066427742463268533304979693003837532226511935279 | 2025-04-16T21:37:22 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.415832 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1083265422147774986582850 | 10832654221477749865828504402206096985800800454216230296488599641867968009904882202457744407187598952350737715555528819433560109017449883818743587332455409 | 8280028941122972372158396854133419576736156037799014891828197564497118838708036887408422038085023634022571682344148097110988135302250597669447202434566614 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3335112757,
-4.1028639109,
0.3801622874
],
[
0.3166178572,
-3.2638983568,
1.129929085
],
[
-0.5233580717,
-3.7892833601,
1.8467742872
],
[
0.3491071167,
-1.795779838,
0.9921547111
],
[
1.1986541379,
-1.0497440244,
0.2736315214
],
[
... | [
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_4532"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6791/MD_3793864122764039753136791.json | null | {"dipole-moment": 3.7754, "electronic-spatial-extent": 1242.4295, "enthalpy": -422.588277, "heat-capacity": 33.244, "homo-energy": -0.24864, "homo-lumo-gap": 0.19036, "internal-energy-298K": -422.589221, "lumo-energy": -0.05828, "polarizability": 79.66, "zpve": 0.156523, "hash": "3793864122764039753136791519390209648852069340704783115572642001258339150722976063115494869027382303973090682661013933078416540685278219265926049037436850", "id": "MD_3793864122764039753136791"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7795306602883999424977830 | 77953066028839994249778309828668807337226961225461476327988892366883134783233494350227038474491932935536947370410875815523655593704599125766614813036954 | 2025-04-16T16:46:19 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.129704 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8598286016413400886594485 | 8598286016413400886594485448154391611174248774552191678955280269720377779757050539801933476203554186005795300902158243904901735694230262069014934526845029 | 4078990810217613196756646325683610615634810594536246981336343203989383165302737608996242125522604867854756445477428340699825749768977973348903213450368412 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.0797578412,
0.4149952529,
1.0746661098
],
[
0.0547276639,
-0.1969921203,
0.93811811
],
[
-1.1122743798,
0.2873464699,
0.5001397998
],
[
-1.1372501457,
1.698381683,
0.1307385051
],
[
-1.417034241,
2.5762119737,
1.3660178136
],
[
... | [
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_0947"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2703/MD_4346009683864305121032703.json | null | {"dipole-moment": 2.2236, "electronic-spatial-extent": 1226.3467, "enthalpy": -422.579656, "heat-capacity": 30.265, "homo-energy": -0.27058, "homo-lumo-gap": 0.28298, "internal-energy-298K": -422.5806, "lumo-energy": 0.0124, "polarizability": 75.45, "zpve": 0.158498, "hash": "4346009683864305121032703716260086087168662960616569797096026979033852827003121786763983909796149071882340857848142225111720198221860972368088707375620041", "id": "MD_4346009683864305121032703"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7795785042377277793252609 | 7795785042377277793252609472094918530023160085971485188460475450082990391644145424607907316840141748259590146118312422553506462664102344928941948991508822 | 2025-04-16T21:37:17 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.026201 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6018480344936553322584313 | 6018480344936553322584313457763695886731441978625143103335119258632629518470389200252542898210267332446551285362380967020393659190969674529264673998912199 | 4366555781738573198579099548887539366926981016045154902367820013679073097018859288867145261494205764254032018002598804839354468372857903369395021343534953 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1631055706,
-0.5668356499,
0.1280338499
],
[
1.5014226593,
0.1022814825,
-0.0690036252
],
[
1.7864792507,
1.360088154,
0.7595506453
],
[
3.0474712851,
1.8218282539,
0.2491286337
],
[
3.2905948411,
1.0786815281,
-0.9191211497
],
[
... | [
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_2431"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5526/MD_2272871193337916253295526.json | null | {"dipole-moment": 1.8963, "electronic-spatial-extent": 904.8975, "enthalpy": -422.542696, "heat-capacity": 28.844, "homo-energy": -0.22522, "homo-lumo-gap": 0.30999, "internal-energy-298K": -422.54364, "lumo-energy": 0.08477, "polarizability": 73.54, "zpve": 0.158929, "hash": "2272871193337916253295526433028381256959437143185727819717331772223674045320033636773137214357852006329087576091410545346715838789392111965195379505144874", "id": "MD_2272871193337916253295526"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7799003991614662535326907 | 7799003991614662535326907218059833651469283145564640658620695477213636554814292566608172048209192058814078230521846615389363732793039931843189498296404415 | 2025-04-16T18:13:40 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.184027 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1015671291761287510062046 | 10156712917612875100620469276519968397632944117948033323034019432051449072362450763659659717453678936728004166567175156300080623488969005173416696389439467 | 3183417795442782587805902839843956782234506854495407298355434463187776923501014236834858922776693122062103010029328299727264307314647614876263763031356114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0429734579,
1.4515766893,
0.1245115873
],
[
-0.0277598524,
-0.0366879274,
-0.0025525842
],
[
-1.028269141,
-0.8892676607,
-0.2000020865
],
[
-2.5164331784,
-0.9324044386,
-0.0872282775
],
[
-2.7925905168,
-2.2544978454,
0.4192905876
... | [
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_2520"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5044/MD_2326194536250954258985044.json | null | {"dipole-moment": 2.2873, "electronic-spatial-extent": 1137.1587, "enthalpy": -422.545075, "heat-capacity": 30.478, "homo-energy": -0.23315, "homo-lumo-gap": 0.24217, "internal-energy-298K": -422.546019, "lumo-energy": 0.00902, "polarizability": 78.59, "zpve": 0.157885, "hash": "2326194536250954258985044011398046079342215578479820033907442525243944818959448647113084663993199717475471514714904304282981030506437383781552493502774744", "id": "MD_2326194536250954258985044"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7790972166494289410769154 | 7790972166494289410769154479435574085918657029951463323994795861152145875561064421795307514759362529782415159029673786702493848459422255971574150140948451 | 2025-04-16T18:05:23 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.075309 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1159849939269654036607073 | 11598499392696540366070730065712574274344025050646597361471681971425764655892315053604546719165810823515136051100169645361370549242278304339469226674338272 | 5312597254903094675558972164405577979764440997911313321522306114889274487823514056041579009033848453525800040065424777845386397076535855073684023941532418 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1362499766,
0.2655040089,
-1.1730943408
],
[
-2.1764479403,
-0.1238374784,
-0.0852163253
],
[
-2.6554399741,
-0.6667475282,
1.2799300926
],
[
-1.5255510872,
-1.7392604641,
1.2454078312
],
[
-1.059307364,
-1.2183399745,
-0.1567218366
... | [
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_2297"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0040/MD_1161375109432846672300040.json | null | {"dipole-moment": 4.281, "electronic-spatial-extent": 1039.9482, "enthalpy": -422.576974, "heat-capacity": 33.208, "homo-energy": -0.26159, "homo-lumo-gap": 0.27696, "internal-energy-298K": -422.577918, "lumo-energy": 0.01537, "polarizability": 74.89, "zpve": 0.155708, "hash": "11613751094328466723000406556423134039439712977123872150199641995758338268773333103896729406108556094914084217701636050882661128572492038169937047359452054", "id": "MD_1161375109432846672300040"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7797120202337816145019714 | 7797120202337816145019714229656693723104816353365809648219057522883578048497441132527573075374751212506096817314639714656461984183984225600074114907264961 | 2025-04-16T15:45:03 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.212589 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5200242671795003550340644 | 520024267179500355034064407370872132601617116515508632960296925744499624504855444600235723763807297127517500998592209531976547942451438872473958731426568 | 7122796318610619001316579650698584172921276062120345589762081299421610295104130975109409119882464296750734110477630958395348445497691956466875029051170102 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.437958752,
-0.6814279413,
3.1142984088
],
[
-1.3027064546,
0.1079214959,
2.1777892174
],
[
-0.842630602,
0.6359773922,
0.8477223098
],
[
0.5499115694,
0.5874862184,
0.6873090527
],
[
-1.3459756494,
1.6088972098,
1.8967346191
],
[
... | [
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_2900"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2067/MD_1078051450223886092112067.json | null | {"dipole-moment": 1.3754, "electronic-spatial-extent": 1097.4993, "enthalpy": -422.472084, "heat-capacity": 34.969, "homo-energy": -0.20385, "homo-lumo-gap": 0.27283, "internal-energy-298K": -422.473028, "lumo-energy": 0.06898, "polarizability": 75.17, "zpve": 0.154701, "hash": "10780514502238860921120670666299436992656820581087005159682342044069667385815974099102744288265001490887962045678137007357008654094702324925984106142115427", "id": "MD_1078051450223886092112067"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7797826738971136109625492 | 7797826738971136109625492553048357289761880526108105548182732740431132640535396941084987820182496596027829424160777482319879815450190349063566986766500523 | 2025-04-16T18:41:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.746821 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4286783436548793898631785 | 4286783436548793898631785735341530740574691185916552874887427192195427678332470039964450309967710984130287393781046577245351967132242102288403582621259884 | 10325650061092569895302199557931127952760203433376194012325921201553700163947191335480779120270698038101773271615100205393974548846422510931950906894521857 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.0170758694,
1.433586076,
1.4802245438
],
[
2.7410048655,
2.1676850203,
0.1420378045
],
[
1.8474144276,
1.1592993283,
-0.5190510504
],
[
1.3786960541,
0.9234214897,
-1.9537439937
],
[
0.5678054369,
-0.3945548717,
-1.6494374117
],
[
... | [
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_0264"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7010/MD_1742650363844527507227010.json | null | {"dipole-moment": 1.8469, "electronic-spatial-extent": 950.5102, "enthalpy": -422.53264, "heat-capacity": 27.992, "homo-energy": -0.23944, "homo-lumo-gap": 0.32515, "internal-energy-298K": -422.533584, "lumo-energy": 0.08571, "polarizability": 73.93, "zpve": 0.159926, "hash": "1742650363844527507227010735714394202592417189310029993724450560360794164113941290578840875837660672611704808188151332420826073013783498871783730135703773", "id": "MD_1742650363844527507227010"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7801340440374255297419790 | 7801340440374255297419790446527100002845029017159680843171276017262596994192821792911432794741284404375305152213149622907426776544326991660702078451556390 | 2025-04-16T17:58:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.719075 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1132375167989653494547948 | 11323751679896534945479486082309271741271098976976776153422345045925967065296528077243075082987536964412035354574771450755150463023665722809523645811186939 | 6868584473982002184887760469969901720133763776508903177530118884292050271133814001942044070353258584563897378636147007664605750926340208379703027082392761 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.467099859,
2.8290940663,
-1.8897298321
],
[
-1.4604488214,
2.7180929137,
-0.482995068
],
[
-1.8455544294,
1.3066698923,
-0.0034527252
],
[
-1.5282363685,
1.0919414385,
1.4964114122
],
[
-0.1037133856,
1.1333905197,
1.8006772228
],
... | [
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_4790"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9180/MD_1277519475423214342269180.json | null | {"dipole-moment": 3.1331, "electronic-spatial-extent": 1435.7732, "enthalpy": -422.487413, "heat-capacity": 35.453, "homo-energy": -0.25595, "homo-lumo-gap": 0.30254000000000003, "internal-energy-298K": -422.488357, "lumo-energy": 0.04659, "polarizability": 77.41, "zpve": 0.154659, "hash": "12775194754232143422691806787991381945701282690965515625711991341217400750530176086185286936113180458754905810302893438432309660186899774453025701936061121", "id": "MD_1277519475423214342269180"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7811643139251677402263724 | 7811643139251677402263724090322917211545693841353422513078788575202812707352572950165688271593220925746915699685520580165615067842348671875309213984415345 | 2025-04-16T16:33:01 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.94834 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1432288910741701388479195 | 1432288910741701388479195288573714816751238967562426719090074159790334890830701177903640539267043497721082811751312024542716145152954538615030407390965886 | 12177629586042072192765308046425458397848630723919933298930671996906098839282514529136323796969847692249797427342763990398805583824470868181489304890187403 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.3692179194,
2.3087979985,
-1.2013499135
],
[
-0.7824289925,
1.2570892649,
-0.1890040175
],
[
-0.5522818866,
1.8221215263,
1.1116828369
],
[
-2.2001609378,
0.728860696,
-0.2838822348
],
[
-2.529999851,
-0.2399248741,
-1.3912419402
],
... | [
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_1465"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7354/MD_2103192647897849585487354.json | null | {"dipole-moment": 3.637, "electronic-spatial-extent": 1021.71, "enthalpy": -422.57273, "heat-capacity": 33.598, "homo-energy": -0.23201, "homo-lumo-gap": 0.20762999999999998, "internal-energy-298K": -422.573674, "lumo-energy": -0.02438, "polarizability": 74.4, "zpve": 0.155957, "hash": "2103192647897849585487354439000532892695116692068438986977574682571175582238130219510222354334283875640223194371565810452632919445332885241100113919668503", "id": "MD_2103192647897849585487354"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7815860598191965827331746 | 7815860598191965827331746643547310864517291085702121603186986334254914781260378979542756113195577789518245578689730765564933704010327777474754610516011912 | 2025-04-16T17:06:11 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.124407 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3181323533854743169180921 | 3181323533854743169180921845042059450317174501337553460301428005632243907786963807926941159357813658044988115762335305134775399715686430667428902771737521 | 2370084665471816453463975539422212174948661920025597712654232907066504638333937166568277601442156472071998137874436494666097489271870867179586470019762424 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2957311771,
0.6227052976,
-0.1897264389
],
[
-0.1087129942,
0.1169663329,
-0.0672671924
],
[
-1.2063328195,
0.8728514369,
0.0358399237
],
[
-2.5656196543,
0.2037069069,
0.124417252
],
[
-3.3594134305,
0.5027292843,
-1.0187591659
],
... | [
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_3437"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9559/MD_2652878976529988128779559.json | null | {"dipole-moment": 2.493, "electronic-spatial-extent": 1064.2284, "enthalpy": -422.544005, "heat-capacity": 31.298, "homo-energy": -0.23994, "homo-lumo-gap": 0.24337999999999999, "internal-energy-298K": -422.544949, "lumo-energy": 0.00344, "polarizability": 76.36, "zpve": 0.158092, "hash": "2652878976529988128779559482856397397465869660576654015780033743159638795529228836614628995547703912360978732553323673633360825398294798059028777973374560", "id": "MD_2652878976529988128779559"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7796596455092260000074547 | 7796596455092260000074547595297812855930073238500697057579064757715901220100747891783693807285756532201189212800791348844133534296139972523609281171618007 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.434753 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9840960140018311703398505 | 9840960140018311703398505461231902019932998255184084664258582866568358077278687245743508718730356539461722821513728894626967818460670538571324397955296339 | 11142467660199441857239678817550484248473496145746342718671577658846483201656938263917720476691953980609436175028565924315914214787456133465976809989284875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.2021953608,
-0.9210348349,
-0.8678203427
],
[
-0.1645875542,
0.0604077593,
0.2553463292
],
[
0.3586433203,
-0.0687438972,
1.4794715279
],
[
0.009358166,
1.1640884905,
2.3071218468
],
[
-0.087680408,
2.2406517041,
1.212456291
],
[
... | [
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_2548"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2142/MD_8498179377772422225162142.json | null | {"dipole-moment": 2.0038, "electronic-spatial-extent": 976.4287, "enthalpy": -422.556562, "heat-capacity": 29.603, "homo-energy": -0.25025, "homo-lumo-gap": 0.24924999999999997, "internal-energy-298K": -422.557507, "lumo-energy": -0.001, "polarizability": 75.13, "zpve": 0.159445, "hash": "8498179377772422225162142706864045790124413270818722796852248029688787855136052819833145977797818403866875194915607548637485703034026918857202133772080675", "id": "MD_8498179377772422225162142"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1329325296993220240020503 | 13293252969932202400205030411735035311323483733966604686901978139175649606529986259276036719463323971896103025368255990733693487278062424384842996635158753 | 2025-04-16T21:09:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.074691 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9652687306176764018822128 | 965268730617676401882212879909596857016829860848979350211152661325323786180677517458614065167108881392254946487606824116988891293451128347073415681510891 | 9633030280087136934120055539652679313688279057247247715799838050517793691336095524363330318679076540245981676280662244250581315202635401538527452930555655 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8888413733,
1.6325288003,
-0.4321049888
],
[
1.8825268295,
0.5462295974,
-0.0230760579
],
[
1.7068497486,
-0.4847890693,
-1.0900610813
],
[
2.7834488846,
-1.4316767581,
-1.3391168533
],
[
1.4778780976,
-1.963407716,
-1.1035643014
],
... | [
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_5057"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4711/MD_1824627556214461811494711.json | null | {"dipole-moment": 3.0256, "electronic-spatial-extent": 1188.5722, "enthalpy": -422.53815, "heat-capacity": 34.528, "homo-energy": -0.23627, "homo-lumo-gap": 0.21476, "internal-energy-298K": -422.539094, "lumo-energy": -0.02151, "polarizability": 76.86, "zpve": 0.153973, "hash": "1824627556214461811494711417253113964688845271013023318521927596562615298943158104828825532379194057653114610812887579575101977538932735643368480245462617", "id": "MD_1824627556214461811494711"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1329056246442951251495980 | 13290562464429512514959806314936704081893269043334039348220571106143116502704855787645824772577733867265364382175696066473878586601966280813999401515120961 | 2025-04-17T17:45:49 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.685732 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6038665782840063953070547 | 6038665782840063953070547251153278780086210788189956202874505052783790623672059913869523528135699641362392708123343969238943590661293843887576065820731109 | 11677152313953001579866599451857815311558687432731628106666779438998836180786850376102586700579316387058623539224370371247837619579762279789212717779719468 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.563765906,
-4.058666523,
2.8450472642
],
[
3.0518347681,
-2.7273677156,
2.8439021795
],
[
2.6514229385,
-2.0980109074,
1.5139137483
],
[
3.1246468383,
-0.6413096309,
1.3658468291
],
[
2.5223198869,
0.0327628152,
0.1012585002
],
[
... | [
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_5923"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2031/MD_2960163884710782676912031.json | null | {"dipole-moment": 1.1127, "electronic-spatial-extent": 1582.1848, "enthalpy": -422.519449, "heat-capacity": 37.137, "homo-energy": -0.2533, "homo-lumo-gap": 0.22328000000000003, "internal-energy-298K": -422.520393, "lumo-energy": -0.03002, "polarizability": 78.65, "zpve": 0.152805, "hash": "296016388471078267691203116887952624118252591469854292042690572545200364301501284224306884248596910313820885370970216451023689488966368708102078720197914", "id": "MD_2960163884710782676912031"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7823369345572270578086015 | 7823369345572270578086015675224593849057829225641194272039381237419569924346003631779798587430714485724239921237581309793672902684171260966131386521103430 | 2025-04-16T17:44:15 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.950599 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3085308701904917968928131 | 308530870190491796892813165886085530939696524939130782046828644210539863269432043101266305997754069799711656973546510080537413644363810685736225725811535 | 5308101133226158123022314247431123710874420119306927108002090778045808190943959199842595193447804406900904097108757654692185246628088909522827724112818465 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9148071361,
1.9058870851,
1.191240331
],
[
-1.0646181411,
1.0895671516,
-0.1018020425
],
[
-1.1526290302,
1.9988940609,
-1.3244623861
],
[
-2.140748001,
-0.0840122012,
-0.0427955593
],
[
-0.9985283908,
-1.1240959324,
0.1743760025
],
... | [
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_1405"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3068/MD_7094673609593039408813068.json | null | {"dipole-moment": 0.6019, "electronic-spatial-extent": 1219.3601, "enthalpy": -422.569451, "heat-capacity": 35.178, "homo-energy": -0.25015, "homo-lumo-gap": 0.21560999999999997, "internal-energy-298K": -422.570396, "lumo-energy": -0.03454, "polarizability": 77.32, "zpve": 0.153368, "hash": "7094673609593039408813068658933025459125843508045892680074567579059447221965647844556759573836313834856975034338975263639267070756616428368886476623689787", "id": "MD_7094673609593039408813068"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7821134320306297143027516 | 7821134320306297143027516466834673793862190124893830151997346556314623857253263043272161569438432916118308422686880605049908782302471820365435514666347165 | 2025-04-16T21:28:46 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.488286 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1879933380653023524766590 | 1879933380653023524766590569405055549029428572643670894824488476312536587041368905493117836174442048789561982271023073943891693087540301860797801279211167 | 5882733232080915302368340430443253650605859222607922147817803433189680421163984786999356564799553448958144144410073509712588083634435176780111111992387134 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4213287989,
-0.1508929101,
-0.1942580293
],
[
0.0615522973,
-0.2925776092,
0.1746658124
],
[
-0.3588315336,
0.5857956224,
1.2071252016
],
[
-1.8641762667,
0.6613699748,
1.1825632175
],
[
-2.4197295932,
0.0281567153,
2.2150741661
],
... | [
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_5632"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6971/MD_9765628023529980101796971.json | null | {"dipole-moment": 2.0169, "electronic-spatial-extent": 1111.744, "enthalpy": -422.518453, "heat-capacity": 31.978, "homo-energy": -0.23811, "homo-lumo-gap": 0.24803999999999998, "internal-energy-298K": -422.519397, "lumo-energy": 0.00993, "polarizability": 77.03, "zpve": 0.156272, "hash": "976562802352998010179697177121347339572120931255649137334662281202941064147027684784718232644131366605622683083923467672166703140084168127074736364395543", "id": "MD_9765628023529980101796971"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7820613229041741776142341 | 7820613229041741776142341315989496349895603807914806415000799369603901243176694934622897542709039279852850695058354439096623812657260584371603490597677667 | 2025-04-16T20:28:32 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.725134 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8759922201376118364861015 | 8759922201376118364861015378211109501351773913854052979678844239776282890901635801830287351510763314528326230168782344422737929881344291527086719776326348 | 2530928223385913771888621839905215688270355628489766438883050543910152187304394805306681055999503529391201185557497310637925943981534381737539787747708373 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.3465201915,
-0.4170569503,
0.4155116265
],
[
-0.9901993453,
-0.0137917884,
0.5100121566
],
[
-1.6239779687,
0.2394663924,
1.8501927208
],
[
-1.9739135099,
-1.0125205147,
1.0542420787
],
[
-3.3048387631,
-1.1376383994,
0.3045399879
],
... | [
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_2032"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2390/MD_1301269634316158675782390.json | null | {"dipole-moment": 0.5207, "electronic-spatial-extent": 945.463, "enthalpy": -422.531106, "heat-capacity": 30.116, "homo-energy": -0.23413, "homo-lumo-gap": 0.30877, "internal-energy-298K": -422.53205, "lumo-energy": 0.07464, "polarizability": 73.5, "zpve": 0.158814, "hash": "1301269634316158675782390816713155355507442230718700443454366698293269979843051146861744926797600704992093962595562092365500484448520897563151274611184412", "id": "MD_1301269634316158675782390"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7827646729326371191387133 | 782764672932637119138713379447003408214147964147360469309277872074895449480013431237504855839707784354033017885398134395305943798903838575941731663646804 | 2025-04-17T18:26:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.542673 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8572866086845879516223457 | 8572866086845879516223457854559595862362768357838572546845467483500629930440164954553375434925694387186878901620241457437492807632905866701472099745240248 | 2534931230434734483086772325959453523860853395068763079592729929343761850970331835763916091397619429900373334927322557336473194820220870464751371751812431 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.2640655102,
-1.1814106143,
-2.897189439
],
[
0.1752319473,
0.0233909047,
-2.2122314835
],
[
0.1922328336,
1.3475573243,
-3.0159748964
],
[
0.5726385185,
1.9508089444,
-1.6300668775
],
[
-0.7154596384,
1.7071208453,
-0.8118196494
],
... | [
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_1843"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6795/MD_5850340900534661920576795.json | null | {"dipole-moment": 1.8976, "electronic-spatial-extent": 1009.5752, "enthalpy": -422.558457, "heat-capacity": 31.431, "homo-energy": -0.24841, "homo-lumo-gap": 0.21878, "internal-energy-298K": -422.559401, "lumo-energy": -0.02963, "polarizability": 74.62, "zpve": 0.157413, "hash": "5850340900534661920576795994685845466726002942246256800786983380105910141983307424969293237830521271084272998389612561563809204016430758550760985678562545", "id": "MD_5850340900534661920576795"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1331159734933909974504411 | 1331159734933909974504411289231660910192398391713257601696213797655493408447491576653241528063096992131050807899746426786467118447312879839344109061429529 | 2025-04-16T21:51:00 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.694875 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1154323831312393880200058 | 11543238313123938802000584554589842796159029718396897369025260070203842008362106670468184477712554350668846053212664470608218527766654673227108088105894230 | 7528094535360348314113040072898196518474279423510680584395215960042997315305502564500525652190565822462506170878696661986053257916133510890323237964166294 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.1420897929,
0.3464093501,
-0.7006680425
],
[
-0.2506094018,
0.1660725633,
-0.3187632244
],
[
-1.4059550852,
0.0209007586,
-0.0120571964
],
[
-2.8062483702,
-0.1830369042,
0.3726257595
],
[
-3.6680707546,
1.0933379693,
0.26670308
],
... | [
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_1026"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1345/MD_9804558880216188350361345.json | null | {"dipole-moment": 2.3084, "electronic-spatial-extent": 1360.4011, "enthalpy": -422.520986, "heat-capacity": 34.168, "homo-energy": -0.23894, "homo-lumo-gap": 0.28652, "internal-energy-298K": -422.52193, "lumo-energy": 0.04758, "polarizability": 79.41, "zpve": 0.155852, "hash": "9804558880216188350361345604389491931249717528367624948740522849347657085935402141089638265321783730910658855524964103805331309631490356590096555157404866", "id": "MD_9804558880216188350361345"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1331361777305027560453951 | 13313617773050275604539518460662491530315851190523394544523598213144412254090115714280926287576881463474211739154047631429261844033332467541695742914417941 | 2025-04-16T20:42:26 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.614955 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7172116233724047677514360 | 7172116233724047677514360888743179105189028060221538550287041441087636345223870708397451941101089908982990466594009788390174130790993877401918776036245234 | 13303648808635135673638874404080070344698472633876875357170346100294251174410924636324562097132569440724180953810744796017866378784846990571453482792884884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.065377939,
-0.218225547,
0.0515774561
],
[
1.4106983929,
-0.0063020585,
0.024124727
],
[
2.220339533,
-0.9600649544,
-0.6785232263
],
[
3.2770846959,
0.0440252145,
-0.8434403829
],
[
4.3440561522,
-0.2076450892,
0.2153284427
],
[
... | [
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_2248"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5607/MD_2646343425520404638475607.json | null | {"dipole-moment": 0.8955, "electronic-spatial-extent": 1002.2854, "enthalpy": -422.525225, "heat-capacity": 31.793, "homo-energy": -0.2162, "homo-lumo-gap": 0.2861, "internal-energy-298K": -422.526169, "lumo-energy": 0.0699, "polarizability": 74.64, "zpve": 0.157158, "hash": "2646343425520404638475607760599817091614546601513308527287830251904364261106269704899638557376988290016480314617981831112130429884641935259986410717813967", "id": "MD_2646343425520404638475607"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1331216067866241618161997 | 13312160678662416181619978269630175822838712951433124944859529185744167238118595393461312865708669929875912281681383836389351675277153112060310380558430439 | 2025-04-16T21:30:02 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.876084 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7915585591350745815721956 | 791558559135074581572195639650342051834979251837441801942427863126932009578203596956252250517895873970350404467887718580115504137133012338928259625836333 | 874774455999015666931015754846333062868927235710178257224942440810674609420663383398152616025087811662814091827615368692329918272940356983010816500197457 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4690416691,
-0.1768711261,
-0.0702464798
],
[
0.1007109166,
0.1498402067,
-0.0858634326
],
[
-0.3471903986,
0.8009257961,
1.0869694108
],
[
0.0103199476,
2.3227744294,
1.1598359015
],
[
-1.3184003058,
3.0088645342,
0.8724972394
],
[... | [
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_5787"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9546/MD_1036572322518328520209546.json | null | {"dipole-moment": 2.3018, "electronic-spatial-extent": 1064.3796, "enthalpy": -422.498317, "heat-capacity": 29.631, "homo-energy": -0.22114, "homo-lumo-gap": 0.30594, "internal-energy-298K": -422.499261, "lumo-energy": 0.0848, "polarizability": 74.27, "zpve": 0.157722, "hash": "10365723225183285202095467620378775443534646997755690676604585345225178257778850691092476062077885702521895796849583376066366969628554938918685075633623250", "id": "MD_1036572322518328520209546"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1331605780166873049743605 | 13316057801668730497436058055277446889577701969633003505689775055961274980284469497291716829589780880335316240452159908986553200840561161502726577583034239 | 2025-04-16T17:25:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.846823 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2462495177946739450624877 | 2462495177946739450624877859634098580310001635557274135963038010888426197212474278792317104507055185902394513804090234591249186709235794732132302895920722 | 4039536812213917473669879655630220947354736643419849095934526798312662741915957207073333644686889820923801688877954699636537819701265512058911412211080642 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4059375678,
0.7642318316,
-0.2742438068
],
[
0.0908266078,
0.048099888,
-0.1535121556
],
[
-0.0426290014,
-1.2796364915,
-0.1700284062
],
[
-1.3946995151,
-1.9403774884,
-0.0718836999
],
[
-2.4491089011,
-1.1465320305,
-0.6097979248
]... | [
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_3404"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7420/MD_5889703626631910880377420.json | null | {"dipole-moment": 0.4818, "electronic-spatial-extent": 1189.9421, "enthalpy": -422.53221, "heat-capacity": 32.903, "homo-energy": -0.22765, "homo-lumo-gap": 0.24589999999999998, "internal-energy-298K": -422.533154, "lumo-energy": 0.01825, "polarizability": 78.17, "zpve": 0.156528, "hash": "5889703626631910880377420228064111038484654605473195777514503604659409805010354824835717246016017787880340846346414122550116964355079927663025186132317286", "id": "MD_5889703626631910880377420"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1331497789680765555441204 | 13314977896807655554412047382299187399548223193250665407492391405331338236203523262623344831293192914934582455121541708975309550148851436344234671310645732 | 2025-04-16T18:14:48 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.994119 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3033712708186540984775173 | 3033712708186540984775173155991087491846266818384505937624404963951391301324282366803547751627737959474939370085621343904487189245617047800727179369261798 | 11172361507654070409581123193867786826921904607948138003216881518757036788104551817889172134817784502992293342878101121080965260220670898629456272952198423 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5407088325,
-0.0289676141,
-0.0343481751
],
[
0.0857582943,
-0.0494454347,
-0.0037898099
],
[
-1.117165542,
-0.0851069155,
0.0425473352
],
[
-2.5746026181,
-0.0678015088,
0.0374617165
],
[
-3.0467969077,
0.8681703779,
-1.0781757707
],... | [
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_1009"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5213/MD_3350555269455576788455213.json | null | {"dipole-moment": 1.6647, "electronic-spatial-extent": 1588.3678, "enthalpy": -422.528971, "heat-capacity": 38.123, "homo-energy": -0.24198, "homo-lumo-gap": 0.2109, "internal-energy-298K": -422.529915, "lumo-energy": -0.03108, "polarizability": 82.55, "zpve": 0.152121, "hash": "3350555269455576788455213410293949464333838307715849954967516149393579024161760589721010202219765075440222292078472361697116435648963850557001715994274483", "id": "MD_3350555269455576788455213"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1331478135789082029265843 | 13314781357890820292658439461275655976000203207532822387625439636968275379886082570604419128181195705141511296129002483798243117474473645203470674708119277 | 2025-04-16T20:28:37 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.284482 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5345070183124944576210037 | 5345070183124944576210037764812362892048772053670993376747310087588680125122041526892689940514249220451341510868572278867677753691888154687701019911677551 | 10890850038270696785778206314019482490640330972699573047525467740495230421157299601725696420812655290489262175396528811203687487670610378236990444981263894 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8743491944,
1.5720966143,
-0.7492352864
],
[
1.3664776833,
0.1674146468,
-0.4843329032
],
[
2.5015750408,
-0.0510927631,
-0.1142226947
],
[
0.35725037,
-0.9743602694,
-0.6754961851
],
[
1.0139692476,
-2.2699152359,
-1.2142308592
],
... | [
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_3632"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6999/MD_5659080260749392993976999.json | null | {"dipole-moment": 4.0765, "electronic-spatial-extent": 1150.9803, "enthalpy": -422.58422, "heat-capacity": 32.891, "homo-energy": -0.24395, "homo-lumo-gap": 0.21184, "internal-energy-298K": -422.585165, "lumo-energy": -0.03211, "polarizability": 76.92, "zpve": 0.156775, "hash": "5659080260749392993976999849037950960116424040691032902215303315724068361324503651751252538960108794669729628717283275143427238070103489245164788936299172", "id": "MD_5659080260749392993976999"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1330312406719428058828685 | 13303124067194280588286857557779965083634348311043245502752653112370507781443325362817304474748943061232514624887976145500730406428691405589742535100166808 | 2025-04-16T17:26:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.465973 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7919996116763914805214914 | 7919996116763914805214914359213882682294928305029726351104716437292856329209876060608257321435086189554483301926564454551423902377719863367332801197269034 | 5726265392822985841027797209751632625300696472401670148187129233209960350955816070654125323808415011583809360491845454615847039967540516508126982037378989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5720005796,
-1.112080334,
2.4464879753
],
[
0.7518496706,
-1.292128131,
0.9352084666
],
[
0.210428653,
-0.0939616785,
0.1471557951
],
[
0.6741073637,
1.2110172569,
0.5256695445
],
[
1.1658946156,
0.6525792984,
-0.6852715598
],
[
... | [
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_3164"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3957/MD_1194370358697276217453957.json | null | {"dipole-moment": 3.0148, "electronic-spatial-extent": 942.5363, "enthalpy": -422.521401, "heat-capacity": 29.218, "homo-energy": -0.24561, "homo-lumo-gap": 0.31935, "internal-energy-298K": -422.522345, "lumo-energy": 0.07374, "polarizability": 73.25, "zpve": 0.158652, "hash": "11943703586972762174539571138485494407539261268429375718662061260565826793775292978343358533854046134115861613325476968460230643863923186343560931424791496", "id": "MD_1194370358697276217453957"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1330348530596563125231655 | 13303485305965631252316555610719532332484766960063907639311870304152952339772379040081000046975664832545518705274248932035095696270126122454210376463318747 | 2025-04-16T16:31:50 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.561738 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3216002546588717690874611 | 3216002546588717690874611028090686135667028641490037910842909437381503009558129614021574014810307012865078165567383751441887230347006250742359923670217232 | 790014510000178589684070718123018832350011319968577780437193354542349603596128148772185329348118425685228036354374241651035241014630191565587089961152014 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.6522567396,
-0.2628470455,
0.6255933497
],
[
0.3314705379,
-0.0845355101,
1.079665398
],
[
-0.3615700596,
0.9228919761,
0.362864678
],
[
-1.7632945707,
0.9693957169,
0.8508080589
],
[
-2.5520315974,
1.96439074,
1.2631455192
],
[
... | [
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_5991"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3913/MD_1099531151811664623613913.json | null | {"dipole-moment": 1.9389, "electronic-spatial-extent": 1373.5552, "enthalpy": -422.484302, "heat-capacity": 30.954, "homo-energy": -0.22824, "homo-lumo-gap": 0.22799, "internal-energy-298K": -422.485246, "lumo-energy": -0.00025, "polarizability": 77.76, "zpve": 0.156696, "hash": "10995311518116646236139139575511375762801029788218848315495103627857131901106586038948824817189326662644489018095082118940632882243380210318100908899410386", "id": "MD_1099531151811664623613913"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1330157287577972628677078 | 13301572875779726286770780081534909473509794858987156144134927574833628393871262365457571529559712298398978253635268534354246214613172570298886715458736601 | 2025-04-16T18:16:41 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.535452 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3492304099821765896599430 | 3492304099821765896599430041927197807887946377630291163943922816439174123012447204552932198751420304552512460804931618316190119862215073687920214895418504 | 5381908812860188758955493200500087273633574132547614226105251987889645940023451895835784982526051603055530271928010114495294719397489964582601542463580736 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4557619345,
-0.2617773987,
-0.4263634898
],
[
0.8233909385,
0.1198023067,
0.9923601991
],
[
2.167526961,
-0.3623836789,
1.3240319513
],
[
2.6502330071,
0.9815124927,
1.3803286019
],
[
1.9910678149,
1.721708276,
2.503835372
],
[
... | [
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_3864"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5408/MD_9908968264974960304965408.json | null | {"dipole-moment": 1.6251, "electronic-spatial-extent": 1123.2237, "enthalpy": -422.484138, "heat-capacity": 31.807, "homo-energy": -0.2356, "homo-lumo-gap": 0.30405, "internal-energy-298K": -422.485082, "lumo-energy": 0.06845, "polarizability": 76.2, "zpve": 0.155832, "hash": "9908968264974960304965408667281984127752611044228073817894933970517840134362104331920546972076953170448862026940974935046724967157276091976168639534995293", "id": "MD_9908968264974960304965408"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1329707619546232507971810 | 13297076195462325079718104046478388473106532796788343566094863194209471917606273669564522916647022876842848876180232870781372176562294876458594546638756817 | 2025-04-16T18:13:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,498.043734 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4414121267619223270509708 | 4414121267619223270509708265223019117014970508048382225699213709555119478736593141551072744305498461864658313589390785368081338297002507796630776156542204 | 8686350765110670947463726295985008429901367716817716149448198209438439914772612815822549919288708195053878408001790326487841620214999061666128755715586957 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0190255044,
-0.041289251,
-0.0430890894
],
[
1.5393529262,
0.0223864078,
-0.061284156
],
[
2.2269652141,
-0.4198845544,
1.2602613692
],
[
1.9201940764,
0.908984353,
1.8155070156
],
[
2.1492831903,
1.3529691091,
0.4352694214
],
[
... | [
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_3089"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8359/MD_1187249023646495007958359.json | null | {"dipole-moment": 1.2878, "electronic-spatial-extent": 1000.0178, "enthalpy": -422.506095, "heat-capacity": 28.735, "homo-energy": -0.24409, "homo-lumo-gap": 0.31391, "internal-energy-298K": -422.507039, "lumo-energy": 0.06982, "polarizability": 73.35, "zpve": 0.15897, "hash": "11872490236464950079583592177470337226768981477666934648262376418254632686873164367376206946924621944762734171796936109627207347908315710880659134239131523", "id": "MD_1187249023646495007958359"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1329223406724997896439484 | 13292234067249978964394848062984827582502726908825333059915213994409627339738058605176762579267817624765040764970695313987724424906628740640861356039612220 | 2025-04-16T17:48:35 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.020123 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3232464600904515461491044 | 323246460090451546149104418686138483004641224688936516917624741678147011411752758035742195306157401500204250487460985237642465123618124684164113620581536 | 2626438378224243047021287822848600836066237270874976141283468630161936320133142485017719908651301259117594785964039892156991158877155867875396085117386079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.1823191742,
0.0406188588,
0.0662240708
],
[
1.3407716669,
0.0336667408,
0.1791407755
],
[
2.1381698728,
-0.2096884583,
1.5236586393
],
[
1.8456565627,
1.2607755503,
1.948977832
],
[
0.6046155407,
1.6367948208,
2.4861422213
],
[
... | [
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_2766"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6412/MD_1246309807522114915016412.json | null | {"dipole-moment": 0.8682, "electronic-spatial-extent": 1143.2738, "enthalpy": -422.463192, "heat-capacity": 32.92, "homo-energy": -0.24932, "homo-lumo-gap": 0.31918, "internal-energy-298K": -422.464136, "lumo-energy": 0.06986, "polarizability": 76.07, "zpve": 0.155611, "hash": "12463098075221149150164123454531347947036650786584162460714231935648210597700945971421851052043954703336065552602728627289699954977421012839108300603434972", "id": "MD_1246309807522114915016412"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7831457794106289614582951 | 7831457794106289614582951489615014648772031287757891630042958549114137468123987437321948997411560840262355449753557099804271236521610870968577930164155784 | 2025-04-17T18:06:06 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.329717 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1115159795679098448996369 | 11151597956790984489963698714872596935578264100522770715491619805208267856147405503479662407581716048168198094159783879818554600565405849419388382276582702 | 8037478500608847531984863052236194055448841471168956098270004333081613011376792632256592311702391036513788041825008222296203144275148099351270038746836917 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.7203982432,
-3.361418262,
-4.8609189105
],
[
-0.4796708717,
-2.1439034871,
-4.0002230495
],
[
-1.3656190981,
-1.4072510048,
-3.6261171218
],
[
0.9436948649,
-1.8435073548,
-3.596332399
],
[
1.3750289058,
-1.6578050132,
-2.112869129
]... | [
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_1085"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6114/MD_2290450523403712675276114.json | null | {"dipole-moment": 2.4134, "electronic-spatial-extent": 1095.0231, "enthalpy": -422.549601, "heat-capacity": 31.34, "homo-energy": -0.2443, "homo-lumo-gap": 0.22602999999999998, "internal-energy-298K": -422.550545, "lumo-energy": -0.01827, "polarizability": 75.66, "zpve": 0.156665, "hash": "22904505234037126752761148974325357169723342916118973724213254339463239594154880122281675475426719128690739231231968780708190874547736001397548803350918", "id": "MD_2290450523403712675276114"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7839747574392578956748894 | 7839747574392578956748894827812079503363398579431357708707932247249982458544422259904263896478758404521089475653411781907528772460146688423368870461379050 | 2025-04-16T16:02:31 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,500.668272 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1046659649507096545655116 | 104665964950709654565511615665557140984859103701396741869550902907032405910871936990811900057950213295604358996675528893972426579797228169721531346890047 | 4433933853276622973288016098040972985289189779115030738610515027146486626978499473165743757332947176299208008824893323330306014302353070372934766855915557 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.392205398,
0.8277845933,
0.2521333188
],
[
0.008680763,
0.2994636948,
0.061717322
],
[
-1.1534596122,
0.956538308,
-0.0288788323
],
[
-2.356249477,
0.0685016504,
-0.2737581082
],
[
-2.9678282444,
0.3327848638,
-1.6579489417
],
[
... | [
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_2530"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0698/MD_7598809565452861879870698.json | null | {"dipole-moment": 2.8703, "electronic-spatial-extent": 1225.3348, "enthalpy": -422.596843, "heat-capacity": 35.358, "homo-energy": -0.23689, "homo-lumo-gap": 0.19394999999999998, "internal-energy-298K": -422.597787, "lumo-energy": -0.04294, "polarizability": 79.2, "zpve": 0.154681, "hash": "7598809565452861879870698029835760031847000847951910466440084373620801541321730971515394720504865060705589967463488577954943935399063002180110869848496876", "id": "MD_7598809565452861879870698"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7838985653767940991101751 | 7838985653767940991101751778797232500015926130306025343754560760237937175798722574678605573409055338861417336853247570561184710182347702084219282646840308 | 2025-04-16T15:43:54 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,499.6959 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1333910786308149798652792 | 13339107863081497986527929940745480820710768836894096177614779171800386769825030439343031702042253662104210263956388424893316094949787967949707208186451114 | 12710745720543875185862428659851584596703788054441566836119272925788885497250094155048363568716105596676950214238639178914089932717084623540153310190127323 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4172247572,
-0.181093225,
-0.04880452
],
[
0.0168509894,
-0.1403083473,
0.0778406144
],
[
-0.4136856953,
0.8121210868,
1.0342539258
],
[
-1.8987085039,
0.7485368227,
1.1608419842
],
[
-2.781580217,
1.768097025,
1.0029773024
],
[
... | [
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_0066"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0700/MD_6405311767485900338410700.json | null | {"dipole-moment": 0.9513, "electronic-spatial-extent": 1627.5603, "enthalpy": -422.560258, "heat-capacity": 33.271, "homo-energy": -0.21227, "homo-lumo-gap": 0.23575, "internal-energy-298K": -422.561202, "lumo-energy": 0.02348, "polarizability": 80.9, "zpve": 0.155825, "hash": "6405311767485900338410700132807000035599356188219563412958875412685325826070404777770154681573283948183531817181946668385793081657862656923535635174293793", "id": "MD_6405311767485900338410700"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_7838676200719324734078163 | 7838676200719324734078163744635660002725438350728514349249102168041952669045771253091065999884702586000957401223000058162015355894173394202663936029061361 | 2025-04-16T18:10:42 | DS_olmzgsz9hmxy_0 | 1 | Gaussian 09 | G4MP2 | -11,497.925201 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2990587577964404432978441 | 2990587577964404432978441302312458735057429733833666959814660757971040272268491718811985085002505935585086059475512801340428272383615022549897777396325691 | 4264215241557317686370961413415030258024704221531094555336257893846857221940088797006189612226986899994287859020665690159945965484894090791993084610628735 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7625573597,
-2.8725523267,
0.4738682716
],
[
2.6202465779,
-2.3939824703,
-0.8532115381
],
[
3.1620483193,
-0.9727188875,
-1.0369917287
],
[
2.658401113,
-0.0063525747,
0.0545006734
],
[
1.235942494,
-0.1215067817,
0.3547779877
],
[... | [
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_4894"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2633/MD_7167217143810686962012633.json | null | {"dipole-moment": 1.1195, "electronic-spatial-extent": 1215.0996, "enthalpy": -422.49536, "heat-capacity": 35.16, "homo-energy": -0.24112, "homo-lumo-gap": 0.28194, "internal-energy-298K": -422.496304, "lumo-energy": 0.04082, "polarizability": 76.71, "zpve": 0.154762, "hash": "7167217143810686962012633714402798560478720482238127147801519784461397309785447831529392990258752204674687452292746246758378909378009078176015612683949975", "id": "MD_7167217143810686962012633"} | {"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.