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_1000882745372579344321892
|
10008827453725793443218921174055055039939568081353247455043360860686036225008785036824082095793058207070280192045573308148880508370210259130245039328745753
| 2025-04-16T16:46:17
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,934.985925
|
[
[
-0.027830202390330436,
-0.07978419548932408,
0.08503439717816942
],
[
-0.004601069002858545,
-0.24020555833621046,
0.20604776604933397
],
[
0.21863708271054633,
0.07039294434724068,
0.0982276993388589
],
[
0.14370114991673888,
0.5932932718888918,
-0.3582549111292249
],
[
-0.03961495961965234,
-0.30806671314472395,
0.1969171553161867
],
[
-0.19408637031716744,
0.06634374154496114,
-0.125568530000875
],
[
-0.11710165648925508,
0.05278623354381953,
0.046550268977655254
],
[
-0.013014590577210093,
-0.07691224691991065,
-0.15549564082914036
],
[
0.037983924413767224,
-0.023740330337987642,
0.0036770622797650016
],
[
0.000323845894122429,
-0.031307027655065774,
-0.00939006082407439
],
[
-0.006098653660230442,
-0.028789308428024126,
0.033592027112939446
],
[
0.030100399183439038,
0.027820742375491935,
0.02592751828796443
],
[
0.0362007006638094,
-0.022801393320558513,
-0.016234461315356316
],
[
-0.024663546189689335,
-0.010380903635979122,
-0.028379530860476464
],
[
-0.004769976917825061,
0.03632462907962706,
-0.0070884646369369355
],
[
-0.005322753391835707,
-0.019260571904933257,
0.032647510492698595
],
[
0.0131391259791077,
-0.037657247940539734,
0.010424491396882167
],
[
0.018012169842930425,
0.025463968202061642,
-0.03005110562997164
],
[
-0.062008493621453935,
0.016802154045478232,
-0.0029601118062841897
]
] |
[] | null | null | null | null | null | -81.952255
| 0.707809
| 0.146992
| null |
CO_7104066769422550634445057
|
7104066769422550634445057739084037519631084641925462118788549025712068441466123833721026223908499457132870868587158482393433035895218139532233048331768217
|
11218368317162466378664064144733044714810419272620117294765499012927636349781188874136220409853981033455872434949600739630617558411969016158828423208592984
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.125308757,
1.5158626913,
-0.0504114508
],
[
-0.0154809722,
0.0804952422,
0.0849167386
],
[
-1.235832528,
-0.6982753127,
0.3605087509
],
[
-0.3937432511,
-1.5601390806,
1.3096118857
],
[
-0.5478012791,
-2.5945250603,
1.8867241713
],
[
0.7599477984,
-0.5384506901,
1.2106183913
],
[
2.1145641739,
-1.0949300746,
0.7831915256
],
[
0.8663931341,
0.2940206302,
2.4973161739
],
[
0.8703611369,
1.9595134862,
-0.1505818411
],
[
-0.6823701314,
1.7522639009,
-0.9633039702
],
[
-0.6395066795,
2.0124695171,
0.7926481085
],
[
-2.0260877847,
-0.1523263841,
0.9059282638
],
[
-1.6897956569,
-1.1939113098,
-0.5049532375
],
[
2.0197314985,
-1.6733275567,
-0.1388153016
],
[
2.825710889,
-0.2806538212,
0.604248656
],
[
2.5264733535,
-1.7415090068,
1.5644328576
],
[
1.2627595041,
-0.3264207549,
3.3061668725
],
[
1.5456038087,
1.1415061552,
2.356427365
],
[
-0.1037340571,
0.6844996086,
2.8195293105
]
] |
[
false,
false,
false
] |
C6H11NO
|
C6H11NO
|
A11B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] |
[
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H11NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000842071380766477510108
|
10008420713807664775101082642446015361066369749822705891577147900485053651350396837526498934651389858436915860625685114849897597659437943632896310872724048
| 2025-04-16T18:01:58
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,925.290104
|
[
[
-0.19451580381559425,
-0.11378014340205786,
0.07911925134046004
],
[
-0.16687748281718986,
-0.013508259390560847,
0.27022946056140573
],
[
-0.19775793938319347,
0.09461572016963798,
-0.15292735231856885
],
[
0.11676562608491348,
0.04711130743518532,
-0.1599938659035062
],
[
0.20825350944653212,
-0.013204519936047333,
0.11731946463029781
],
[
0.11749095737831078,
0.10434811785178398,
-0.20081243994174483
],
[
-0.02205331311036867,
-0.011754355629082868,
0.01738414545268566
],
[
0.10255001924047889,
-0.11073839006540577,
0.3226061228430108
],
[
-0.03641138098644446,
0.07293532837445053,
-0.2094841568057423
],
[
0.13141411540865877,
-0.014458168694399542,
-0.01738342297264304
],
[
0.00018371191670532968,
-0.018137324777892337,
-0.020010509325920214
],
[
-0.023595893721950884,
-0.03966364413015712,
-0.02148062313234483
],
[
-0.03739022559027911,
0.02864972543805591,
0.0055744581881734916
],
[
0.018403721630128878,
0.03034275812192726,
0.03442855317568079
],
[
-0.005341899884296176,
-0.050158076788793804,
-0.00599038300673149
],
[
-0.01458490604063203,
0.01755188053314598,
-0.05775308611899268
]
] |
[] | null | null | null | null | null | -72.479172
| 0.356166
| 0.159651
| null |
CO_3285957347977058126250773
|
3285957347977058126250773435994411687099341236943566577758915538137339666994403210070145904922796585924914025267264262739140605199986635429812742036103842
|
1286541372771980309900975695349078172867326719848274848364767806661684822674834937530766135010478894821698263287504988011263107061493716763344848508032811
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2324086706,
1.4213672654,
-0.2503575057
],
[
-0.1403132786,
0.0989642499,
0.035304525
],
[
0.082732479,
-0.3988868488,
1.5015183948
],
[
-1.3652473496,
-0.5585796519,
1.6163356432
],
[
-1.6657059961,
-0.0193144248,
0.2815302099
],
[
-2.0717667364,
-1.0163196261,
2.6658288628
],
[
-1.5759856609,
-1.400361893,
3.7152092684
],
[
-3.5905440632,
-1.0536669596,
2.5003778439
],
[
-4.1931344795,
-0.7050395134,
1.5183124361
],
[
1.1811035837,
1.4470428714,
-0.4108684558
],
[
0.236328249,
-0.6031591541,
-0.7175204326
],
[
0.6419361086,
-1.3303500262,
1.6335715487
],
[
0.4888632013,
0.3704239034,
2.1671568415
],
[
-2.1659363269,
0.9528223301,
0.2988101663
],
[
-2.2192831421,
-0.6998406743,
-0.3680598835
],
[
-4.0837140289,
-1.4475738881,
3.412558017
]
] |
[
false,
false,
false
] |
C5H7NO3
|
C5H7NO3
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.0625,
0.1875
] |
[
8,
6,
6,
6,
6,
8,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H7NO3"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000882934791586882747434
|
10008829347915868827474348675806538803523594228603389776539080772043572359458498725502316637347336356846191161244572549955323048408353973165379429384409841
| 2025-04-17T18:06:06
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,811.248484
|
[
[
-0.027922047087250407,
-0.2242614555793356,
0.09290582217904643
],
[
0.10007241776183097,
0.15978873535888394,
-0.03549720971070124
],
[
-0.021538547159864436,
0.05523557530558895,
-0.225521650058296
],
[
-0.1492493910268049,
-0.07186863050596555,
0.16950271710187667
],
[
-0.08018852267771463,
-0.020544380785497442,
0.01576347194758548
],
[
0.18755877027975176,
0.07503654053086854,
0.05402216179505376
],
[
0.12452157558362734,
0.018916679683598347,
0.19190404555776366
],
[
0.1551534836911932,
0.09853252842697408,
-0.2098737043150318
],
[
-0.14472927259599874,
-0.0281737607796058,
-0.18483405625246754
],
[
0.021329334577290332,
0.0012242448490588666,
0.002922762621982629
],
[
-0.02204650477726382,
-0.0050539664419207994,
-0.043056940160441697
],
[
-0.019929924004810372,
0.004592801002957267,
0.028779069934511944
],
[
-0.011709442824355034,
-0.004790744285262291,
0.03982924786878067
],
[
-0.0698289721065169,
-0.03451324357182852,
0.11719700292609977
],
[
-0.00347615137854612,
0.0069944965171785285,
-0.03091478922900547
],
[
-0.030472143550348708,
-0.01803947989707391,
0.01186029372619653
]
] |
[] | null | null | null | null | null | -72.374737
| 0.278977
| 0.143873
| null |
CO_5299787313045956362592343
|
5299787313045956362592343607624691701911042531582342658238684648918392724454502317951708726050287271204729429362037974985932308973721999214653996880707073
|
10874198531313829050096992454144869601674097799863116920003067828864013333041146954886237339240852409102515974939541407888293232294438322229628511719465118
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0284412582,
1.5106010217,
-0.296457055
],
[
0.0390219431,
0.0303072637,
0.1172638961
],
[
0.6345646765,
-0.1303397143,
1.3818918597
],
[
-1.3633689369,
-0.5449233726,
0.0826456483
],
[
-1.9925241965,
-0.6188402341,
-1.1016989184
],
[
-3.2123185419,
-1.1260379239,
-1.0528197353
],
[
-3.7706409422,
-1.5383608739,
0.1614595692
],
[
-3.0981990434,
-1.4376494257,
1.3012481928
],
[
-1.8692127993,
-0.9320864548,
1.2532172686
],
[
1.0525243449,
1.8908769271,
-0.2782070866
],
[
-0.3815459797,
1.6326579461,
-1.3024018041
],
[
-0.5688956682,
2.095941081,
0.4094275189
],
[
0.6243878759,
-0.5296595982,
-0.6283155054
],
[
-0.0610280366,
-0.4465692278,
1.977596034
],
[
-3.7627907175,
-1.2110706607,
-1.9870996382
],
[
-4.7698145862,
-1.9561305136,
0.2261781755
]
] |
[
false,
false,
false
] |
C5H7N3O
|
C5H7N3O
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.1875,
0.0625
] |
[
7,
6,
7,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H7N3O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000831971164001781858369
|
10008319711640017818583699427611970942052583293767827585751333870755799908646286006475425351978082665920948078415878463004337483863456921628691582886087584
| 2025-04-16T21:52:07
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,812.671386
|
[
[
-0.05056758675590433,
-0.08816936524987495,
-0.020878846107805063
],
[
-0.047214020597361406,
0.07281459265193439,
0.008167573272736275
],
[
-0.09180729693066819,
-0.016871783329551707,
0.00939212989378791
],
[
0.008745928985534208,
0.04367336059560475,
-0.0019463071902291436
],
[
0.21798560646385187,
0.08382151367487972,
-0.0036958338025122476
],
[
-0.022609175114093008,
-0.021669273572951467,
0.0011387623988117314
],
[
0.07881221799401697,
-0.13400422873005513,
-0.01239003594236433
],
[
-0.12411322544124004,
0.13834576675507507,
0.013993292999029232
],
[
0.03945095258763401,
0.12216197335077328,
-0.021896663907664118
],
[
0.011252003119840476,
-0.01638423055401656,
0.02125634136443193
],
[
-0.015367790042802457,
-0.03698180273708893,
-0.008559637326567084
],
[
-0.01202764946606792,
-0.017768033346427018,
0.023882470753040546
],
[
0.02594341490578478,
-0.01703648142272966,
-0.031904644480111724
],
[
-0.05463354461599223,
-0.030530962990322555,
0.0023542503783774917
],
[
-0.0182720591811546,
-0.06056238816108905,
-0.005477796323430551
],
[
0.0522047966721836,
-0.013995252951116383,
0.02420312719345169
]
] |
[] | null | null | null | null | null | -73.797638
| 0.233575
| 0.087427
| null |
CO_5902009447614155238283377
|
5902009447614155238283377027171775458150982936733663168875367849733177123313303712033945142244254719107274022908936227389753794374187362258712490333085365
|
3992004012838862482574599917983904149188699369295785080433003709328889619929638150959866411298508255390880278732197718841254851641373002001140250201903543
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0172082641,
1.4478558214,
-0.0019636229
],
[
-0.0141216129,
-0.0048050183,
0.0973136819
],
[
-1.2158502403,
-0.6631046567,
0.0408202589
],
[
-2.3321716883,
-0.011050833,
0.0586207743
],
[
-3.5571485825,
-0.699454449,
0.0703609217
],
[
-4.6166995532,
-0.103380006,
0.1148642941
],
[
-3.483111121,
-2.171292495,
0.0153163652
],
[
-2.290838027,
-2.7862860288,
-0.0085321238
],
[
-1.1292120107,
-2.0405299695,
-0.0031503657
],
[
1.0347956985,
1.7855666302,
0.2064952511
],
[
-0.2935127236,
1.810326669,
-0.9893903128
],
[
-0.6639421296,
1.8707499336,
0.7367352406
],
[
0.7774991641,
-0.4877798638,
-0.2984745625
],
[
-4.4078851958,
-2.7320206582,
0.001228202
],
[
-2.1547847006,
-3.8608319178,
-0.0375692254
],
[
-0.2393107812,
-2.498098368,
0.1059081733
]
] |
[
false,
false,
false
] |
C5H7N3O
|
C5H7N3O
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.1875,
0.0625
] |
[
7,
6,
7,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H7N3O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000892954835046058379340
|
10008929548350460583793403431344116499375886827356565353135372435868480224739431987866322447239987663627441317388419309228054579346539431275549573861699067
| 2025-04-16T17:44:43
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,352.165533
|
[
[
0.02399278342824573,
-0.034265432814365296,
0.0007593729074994526
],
[
0.11764053692096552,
-0.2574786706391089,
0.005695804239203944
],
[
0.150672204759037,
0.01748273487361349,
-0.013827314085004188
],
[
0.2433070449858127,
0.12198801455468887,
-0.010329695947486343
],
[
-0.2311908035771007,
0.18569650834441664,
0.017511220076256197
],
[
0.1574210922059769,
-0.08014582482710465,
-0.16051841479943027
],
[
-0.15898314383468495,
0.3922999556489091,
0.2475892434880722
],
[
0.07071349604090114,
-0.25193570651298985,
-0.0902820855106416
],
[
-0.15743987082496938,
0.06858534252656073,
-0.008165568943405222
],
[
-0.015859098891806162,
-0.02446936427732578,
0.0007727213562072021
],
[
-0.06637294927906855,
0.04678426823069658,
0.006336133981525524
],
[
-0.06294041378929616,
-0.10309591369356257,
0.004286055722934046
],
[
-0.033287379236188706,
0.005100799963698596,
0.0054191627228071665
],
[
-0.02408814894267732,
-0.03168323550882096,
0.009176906740057805
],
[
0.0045194454702141475,
-0.05566701997248173,
-0.011510543965777272
]
] |
[] | null | null | null | null | null | -69.945421
| 0.490383
| 0.172532
| null |
CO_5464819833474298129839531
|
5464819833474298129839531902573400294001961417449073211826888602405829610106030575156877587137237820115067358122698389800740909762662223445938648686409128
|
5545065478499518541159958344617038137194805016587656450299114454766159280482091224689282921862159430889056871847196085231961080529481877153108029930930492
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1687371312,
1.2739916469,
-0.0675738554
],
[
-0.0905484238,
0.0115318521,
-0.0258988426
],
[
-1.13811648,
-0.8796425315,
0.0691938609
],
[
-0.651851101,
-2.1830773327,
0.1053783469
],
[
0.6830220868,
-2.1079119713,
0.0245142572
],
[
1.7709846422,
-3.1156875173,
-0.0332020338
],
[
2.3370563088,
-3.2755257385,
-1.4437048593
],
[
2.5853844198,
-4.3375267047,
-1.9481231546
],
[
1.0544522316,
-0.7682053814,
-0.0636651891
],
[
0.7537441706,
1.6942518824,
-0.1345798052
],
[
-2.09068029,
-0.5799538864,
0.1678247948
],
[
-1.2971893357,
-3.0411222092,
0.1808768299
],
[
2.5971355803,
-2.8016832091,
0.6213946115
],
[
1.4192039746,
-4.0910745688,
0.3104900312
],
[
2.5055569368,
-2.3176389406,
-1.9822491424
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
6,
7,
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H6N2O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000825160664684550169844
|
10008251606646845501698448097033761425865227480480606015083165532955262489012165691255231626221136557668833805295691240427158640060995729192223619383999171
| 2025-04-16T18:14:37
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,454.869192
|
[
[
-0.13218395121557117,
-0.05791043892984123,
0.09176896147111983
],
[
-0.135084739645624,
-0.3659369333846537,
0.00402312158127331
],
[
-0.06357269700655942,
0.10753384839972545,
0.3567320707292898
],
[
0.511740509841347,
0.017296795404383867,
0.038748586697931735
],
[
0.1855968714045601,
0.1497655082978102,
-0.2791395073420908
],
[
-0.09872508725321198,
-0.3500446465364812,
-0.2983731016879664
],
[
-0.3451924287640963,
0.07515757408999726,
0.045928891609490874
],
[
0.0724178985037607,
0.7389173562265492,
0.10634632960235914
],
[
0.005255718916689684,
-0.31950219421086445,
-0.06351559542358086
],
[
0.08797249699730453,
-0.010878022921453715,
-0.0721840046659569
],
[
-0.036115465502282895,
0.022555748563405278,
-0.037067791643274846
],
[
0.05709852367409766,
-0.06862575266082792,
0.008835730683728674
],
[
-0.07448479712618573,
0.05387396005526463,
-0.002921291899441774
],
[
-0.017716621152373418,
0.0033846708527052825,
0.0642126748676759
],
[
-0.008135369123357453,
0.007079612379509376,
0.046614640561057
]
] |
[] | null | null | null | null | null | -71.13844
| 0.750035
| 0.279283
| null |
CO_1130292203414228380448054
|
11302922034142283804480541773793781448948444480533468351940738052113275755791400508439756158508764950825987594076544084529887688648609721153166843699936393
|
5478426504116168880420572201189576215228844505613219139330363063018758207841412786261707605147985013410161374169402252415363276404434487622977647320584597
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0183928721,
1.3965358449,
0.0252111442
],
[
-0.0147041076,
0.0182737072,
0.0293821338
],
[
-0.301632124,
-0.8233854922,
-1.1769042207
],
[
-1.2133737445,
-0.9343659659,
0.0244503227
],
[
-0.5676135739,
-1.7688110398,
1.1646792013
],
[
0.6305428548,
-0.8142454826,
1.1629193636
],
[
1.5251764844,
-1.9043335649,
0.753936343
],
[
0.4822465464,
-2.8192160735,
0.7686503529
],
[
0.5478857438,
-3.982919293,
0.5438164056
],
[
0.676406296,
1.7046962845,
-0.5678201343
],
[
-0.7395800698,
-0.2574109329,
-1.9932508275
],
[
0.3491285611,
-1.6358401205,
-1.4862839896
],
[
-2.2715262225,
-0.7205962025,
-0.0399218792
],
[
-1.1790170451,
-1.9674521626,
2.0416647403
],
[
0.995725723,
-0.2771202661,
2.0358546639
]
] |
[
false,
false,
false
] |
C6H6O3
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"C6H6O3"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000819079588803871527474
|
1000819079588803871527474370114522799328517777612900444792815320697023602498779680793184387258464221094088139069156395979101997553724294020164429240335079
| 2025-04-16T17:32:32
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,533.619148
|
[
[
0.0023645997892883905,
-0.06186377896630041,
0.014890073228838311
],
[
0.21380480559302606,
-0.08576950457785161,
0.07472153218746247
],
[
-0.27218849106227305,
0.1052953319193982,
0.1837590852418746
],
[
0.1079911296728513,
0.1008253845082123,
0.12286561497053801
],
[
-0.11714511430659456,
-0.19383414384395906,
-0.06581681988059533
],
[
-0.22786058720220428,
0.06964396219399407,
-0.44707698516132044
],
[
0.04559013922944992,
-0.02224594788699967,
0.041262259882468504
],
[
0.3075049541097677,
-0.03404370744309573,
-0.19002354539793911
],
[
-0.015150861990437966,
0.3041289509092691,
0.33222904793226166
],
[
0.042454057047238807,
-0.00022480956400951782,
0.02972695115202459
],
[
0.008839018456432238,
-0.015203687674271747,
-0.016958439591324318
],
[
-0.012496795404155625,
-0.019387348537625,
0.01570009543260401
],
[
-0.04688210570673734,
-0.04163150961063741,
-0.02458454394833694
],
[
-0.024205942140248356,
-0.0603231515190925,
-0.03444697857649444
],
[
0.04889183594891868,
0.05870226620649796,
0.020485550546889508
],
[
-0.02430711942812458,
0.010650472407002072,
-0.023940377554167676
],
[
-0.021310400869343483,
-0.02543039524867894,
-0.006338818470537983
],
[
-0.011155102348173834,
0.004113496995470307,
-0.038421198337607446
],
[
-0.006709810943982654,
-0.054391869899528704,
0.04533033458337025
],
[
-0.014108410243650947,
0.06576596638730066,
-0.0363660605589908
],
[
0.032694660568721404,
-0.10000851273084393,
-0.01143877449527149
]
] |
[] | null | null | null | null | null | -93.008118
| 0.506605
| 0.150086
| null |
CO_5871755364949775646125068
|
5871755364949775646125068555323525716384509666966659737531429536093268421535761386845288871975651818574516990200309573002235846596710847160064355097666477
|
1065006782821967270604014770696526332225689198219363130166211153725140749893131315075110384842753686158483668713078324570707451643996575192196574607893419
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0531580498,
1.4940921652,
0.1011146233
],
[
0.0141809255,
-0.0166488562,
0.0517338045
],
[
1.3639068154,
-0.7150376132,
-0.1130763106
],
[
0.624842299,
-0.7792744066,
1.1825754098
],
[
1.1364903368,
-0.1207369319,
2.3570401212
],
[
0.8030455572,
-1.2801561945,
3.1477399726
],
[
1.7705257385,
-1.6793162616,
4.2118435217
],
[
-0.679442258,
-1.5009580241,
3.1309197795
],
[
0.1706427112,
-1.9827718623,
1.9637021261
],
[
0.7726153785,
1.8999954104,
0.6916387758
],
[
-0.0023129305,
1.9267426109,
-0.9039909053
],
[
-0.9855487307,
1.8319079968,
0.5661645952
],
[
-0.8269516501,
-0.5012946993,
-0.4391820305
],
[
1.4235638586,
-1.6087658001,
-0.7264611787
],
[
2.2479527928,
-0.0853790278,
-0.1376993507
],
[
1.8279419227,
-0.9061857472,
4.9866635799
],
[
1.4523373071,
-2.610913094,
4.6884973947
],
[
2.7735319827,
-1.8205084187,
3.7976499769
],
[
-1.0411683311,
-2.2909446497,
3.7825221976
],
[
-1.3536256641,
-0.6580913843,
3.0071527738
],
[
0.2222827482,
-3.0137539417,
1.6395958631
]
] |
[
false,
false,
false
] |
C8H12O
|
C8H12O
|
A12B8C
|
[
"C",
"H",
"O"
] |
[
0.38095238095238093,
0.5714285714285714,
0.047619047619047616
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"C8H12O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000834699855073795611300
|
10008346998550737956113001077780085532984326653886133584227373497180935194675532572161028618997877647961732311577839685376809746119505332892532185804789904
| 2025-04-16T21:38:17
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,980.666228
|
[
[
0.017993671834158034,
-0.12202719405604644,
-0.048937152108340765
],
[
0.009686887044466195,
0.10868842580953704,
0.004239797202710456
],
[
-0.006420089504912474,
0.015732783155101748,
0.0011760960536490305
],
[
-0.05203065177963839,
-0.09245692254859011,
0.06401346182026821
],
[
-0.05470036846635145,
-0.31238439652424266,
0.017444405584713187
],
[
-0.3663542981239344,
0.08725873227514616,
-0.13921228134459046
],
[
0.03244517041796907,
0.2954109691487117,
0.004230951578729551
],
[
0.12742018083839982,
-0.08888532055209136,
-0.17794126121971718
],
[
0.27131770227054103,
0.010601222202337226,
0.30218522891204086
],
[
0.009850362372310805,
-0.028701758604991686,
0.0043089104149186125
],
[
-0.014046650232770528,
-0.028161952781761878,
-0.01425496817422139
],
[
-0.005284130997152986,
-0.026743416337070353,
0.0009342335952185649
],
[
0.028645765630357537,
0.01009808632932478,
-0.028968558194857687
],
[
0.0342419512873829,
0.0284769969663487,
-0.039912338010200554
],
[
0.011002961420935242,
-0.018864994026991957,
-0.04424766568933383
],
[
-0.010053171776246667,
0.011465868936687666,
0.06607245892786413
],
[
0.0012897351195301622,
-0.016895978903357724,
-0.012902193045716796
],
[
-0.01951601729669741,
0.16928743681823,
0.053315241709979616
],
[
-0.05670377019473596,
0.017256005209618813,
0.030716767836580533
],
[
0.027993660337516366,
-0.016293128546011577,
-0.027320379540291474
]
] |
[] | null | null | null | null | null | -85.79293
| 0.406253
| 0.133102
| null |
CO_5557898925243500779286184
|
5557898925243500779286184197733069240149856936916562458547761867406948998779567221349591785726469472625151459625750240727258735510776902955247322937642559
|
3934229313194540167009579011745453335512805608303656974969275674747255883625322966264999183405482913413399765794111777568791474228516129090406925505451814
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0096176289,
1.3534027272,
0.0422741743
],
[
-0.1146456349,
-0.0633359227,
-0.0219726922
],
[
0.5317717483,
-0.6591621274,
-1.0395970187
],
[
0.486131232,
-1.9084260422,
-1.1875315423
],
[
1.1994098341,
-2.5032915142,
-2.2996141934
],
[
2.0309452489,
-3.7259891767,
-1.8049374443
],
[
0.7865888707,
-4.6240686963,
-2.0753603231
],
[
-0.0327110577,
-4.824087141,
-0.9482010477
],
[
0.2755051923,
-3.5152585324,
-3.0435568644
],
[
1.054903002,
1.6585379556,
0.1716622841
],
[
-0.4001608686,
1.832714389,
-0.8548354032
],
[
-0.565759701,
1.6719257905,
0.9119204933
],
[
1.0823905702,
0.0243078794,
-1.7036057656
],
[
1.7235076939,
-1.7574659625,
-2.9154933436
],
[
2.8556648149,
-3.9467077364,
-2.4887704667
],
[
2.3992661874,
-3.692934025,
-0.7774211317
],
[
0.9702867295,
-5.6123880293,
-2.5038719669
],
[
-0.1945927629,
-3.9473655815,
-0.5697359612
],
[
-0.7968675604,
-3.3092397454,
-3.0326270634
],
[
0.6126150126,
-3.6774666188,
-4.0714457433
]
] |
[
false,
false,
false
] |
C6H11NO2
|
C6H11NO2
|
A11B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.55,
0.05,
0.1
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H11NO2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000819664993662385118697
|
10008196649936623851186976249962137431163127935632985964274075679070561213286253074008178286487508290308231722268665270719610555918726862466700722413918524
| 2025-04-16T17:20:25
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -13,442.442064
|
[
[
0.03387887205299865,
-0.20091398402322558,
-0.004339215650203917
],
[
-0.25268314950092424,
-0.02221304460319669,
-0.01779249004148972
],
[
0.10144909834083905,
0.3459322772783643,
-0.0025848126832986227
],
[
0.1951383773638833,
-0.4464564726094804,
0.0057419219143857725
],
[
0.1543725046709202,
0.0901330999442838,
-0.00024698440484507994
],
[
-0.33756353213741863,
0.0877223632479605,
-0.0003652381384489785
],
[
-0.17277121048978095,
0.24361547973785017,
-0.00336316321319022
],
[
0.1587767541693279,
-0.11086085917438149,
-0.00015441373118192452
],
[
0.02601514570689611,
-0.13720795761854307,
0.009181359119736833
],
[
0.07868040549545093,
0.05392102795882423,
0.01479896304472466
],
[
-0.07786629374611159,
0.02005238087533411,
0.00553007045417272
],
[
0.014498382036415977,
0.018601810591149966,
-0.0011444519934249576
],
[
0.0700706458973832,
0.04697318097526744,
-0.005288522595948715
]
] |
[] | null | null | null | null | null | -61.026768
| 0.487273
| 0.211611
| null |
CO_7497274204130870779998699
|
7497274204130870779998699424846807795335693124252423873331503288287846728901688323475038091644219438219956720880553112045082757813932785277091681574536514
|
8952968323151680735623035769684224962984985229049218765864273224947177211184653977958248738381823736476589626114606891535829097957408436423714736517118009
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0265842135,
1.347904846,
-0.0615886212
],
[
-0.0017698352,
-0.0052340812,
-0.0250613882
],
[
-1.1486293946,
-0.6341404192,
-0.0104434793
],
[
-1.1987995377,
-1.9849993266,
-0.0060875814
],
[
-2.2391839425,
-2.6967404806,
-0.0012671468
],
[
0.0918341048,
-2.7086008749,
-0.0010586039
],
[
1.2016626958,
-2.0161853909,
-0.0128382051
],
[
2.2607419262,
-2.791349965,
-0.010168477
],
[
1.2772066018,
-0.6739162741,
-0.0264701745
],
[
0.807144464,
1.8858456171,
0.0912955847
],
[
-0.9208723832,
1.7988412845,
0.0414732437
],
[
-2.0068615945,
-3.6868509208,
0.0046860411
],
[
2.2264937886,
-0.1613386643,
-0.043634422
]
] |
[
false,
false,
false
] |
C4H4FN3O
|
C4FH4N3O
|
A4B4C3DE
|
[
"C",
"F",
"H",
"N",
"O"
] |
[
0.3076923076923077,
0.07692307692307693,
0.3076923076923077,
0.23076923076923078,
0.07692307692307693
] |
[
8,
7,
6,
6,
7,
7,
6,
9,
6,
1,
1,
1,
1
] | 13
| 5
| 0
|
[
0,
0,
0
] |
[
"C4FH4N3O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000867929431255608336883
|
10008679294312556083368834276549462923018070225120954693801319224691477312105437849998942631655193530608452899658149727973534883113914055386549742905060059
| 2025-04-16T20:08:38
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,899.852022
|
[
[
0.04673067615237488,
-0.11278754025853042,
0.03947885214435463
],
[
0.3277848474472238,
-0.0762175945973823,
0.12993458791867807
],
[
-0.332339928667042,
0.0963145969200121,
0.20043219890100156
],
[
-0.035074629128311455,
0.0901365804983169,
-0.016697696543942306
],
[
-0.14909967979223634,
-0.2449219141222459,
-0.13887436308189982
],
[
-0.30243723175067955,
0.03340353968028549,
-0.4287261592004586
],
[
0.43948966065336,
-0.01901833889908734,
-0.19882910454375693
],
[
-0.061215637594922975,
0.37466714105019433,
0.3359176739036298
],
[
0.045139470628463636,
-0.014506798851779412,
0.023630918114599282
],
[
0.002992598005701003,
-0.03417670676297023,
-0.006499604475695827
],
[
0.0005684470918461336,
-0.027721875481090088,
0.014673059044511442
],
[
-0.02611188599029136,
-0.03777570273442595,
-0.014443668391388966
],
[
0.02389256613894002,
0.06768158118550138,
0.009553085026124416
],
[
0.0466655275815394,
-0.02041191126718018,
-0.013809000372920249
],
[
-0.06484301870167886,
0.017714024389407414,
0.00756068160371542
],
[
0.032818808608187616,
-0.031414558859239966,
0.04738156958136093
],
[
0.01646241513308015,
-0.06275551335435416,
-0.006909868444576103
]
] |
[] | null | null | null | null | null | -74.062807
| 0.525728
| 0.194834
| null |
CO_1495320649118929063948472
|
1495320649118929063948472901812854013492031463867947423626388845626171248740007762119722576848813966431020631119433533059395122539011866777147205420909681
|
12545310681147666855467294584614699280153188932920940268822253146129642546350270655361575377998877363919346092038519057371179994831616891549187609774461027
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1844248831,
1.4159455121,
-0.0292154225
],
[
0.0317342756,
-0.0217118698,
0.0499817292
],
[
1.4016109778,
-0.503630681,
-0.1442011717
],
[
0.7543570591,
-0.533385688,
1.1914319475
],
[
1.2701872401,
0.1821940106,
2.4772738452
],
[
0.8489783162,
-1.0846930011,
3.243718531
],
[
-0.5556367456,
-1.2489050592,
3.0386198847
],
[
0.338328468,
-1.7319693612,
2.0218877971
],
[
0.6574232919,
2.0143545893,
0.3565634781
],
[
-0.3506740703,
1.6950998588,
-1.0743007437
],
[
-1.0811085172,
1.6759010689,
0.5415462878
],
[
1.5071031115,
-1.4068736512,
-0.7406268433
],
[
2.1914845663,
0.23355742,
-0.2905143276
],
[
2.3482046453,
0.3602560523,
2.4655522435
],
[
0.7463164075,
1.0900174055,
2.7858959408
],
[
1.2836293003,
-1.5158775665,
4.1370549397
],
[
0.2564436566,
-2.7746259994,
1.7388103441
]
] |
[
false,
false,
false
] |
C6H9NO
|
C6H9NO
|
A9B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.5294117647058824,
0.058823529411764705,
0.058823529411764705
] |
[
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H9NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000876425445109466685728
|
10008764254451094666857280584464464857444632786673184690864790686630322315553934569777702752420682319447672705679818521124371173715564052413521721352833167
| 2025-04-16T17:10:51
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,511.39914
|
[
[
-0.05862738739786143,
-0.06839533865714828,
-0.10329277027332377
],
[
-0.16899586037951161,
0.061847947037440454,
0.1662788641360108
],
[
0.12808036474366916,
-0.04644258057622197,
-0.09208940481848495
],
[
0.019614806440933812,
-0.38384975173162206,
0.061104423336615504
],
[
0.04846060576346773,
0.04926812978037005,
0.3345347506342549
],
[
0.2567587793376112,
0.3683969262506017,
0.20795695226639532
],
[
-0.3187446570711601,
0.16462429346139493,
-0.09087259179509441
],
[
0.08632307732257116,
-0.0337787909293266,
-0.4104401587770068
],
[
-0.11709523130197211,
-0.01348721172143591,
-0.12253659493660286
],
[
0.03261469580911721,
-0.005284289017165155,
-0.0015071981156585972
],
[
0.007128130179672653,
0.004819795696285729,
-0.015695789143017582
],
[
0.003482204732861944,
-0.047404374393940414,
0.022898021503847513
],
[
-0.05241752472437435,
0.022966054492692296,
0.008276718924128838
],
[
-0.042822433937240924,
0.002275442203906298,
-0.002564720436180225
],
[
0.06769327584910943,
-0.00950553910302915,
-0.006821292442772803
],
[
-0.06826472532118677,
-0.056569626631024564,
0.019199442122907102
],
[
-0.009656293845605183,
-0.0554428001167376,
0.034433731223570595
],
[
0.0722333518012182,
0.04777964569758768,
-0.053152530256941624
],
[
0.11089233734701712,
-0.001168488827309866,
0.05443467727914159
]
] |
[] | null | null | null | null | null | -85.606022
| 0.494861
| 0.178321
| null |
CO_1261845446657901961112916
|
12618454466579019611129168750412992298321921006305205310172014926554326836228666839636368043387422145465637511946601056642770586118458653440095186634312499
|
12725667302823630617334974038790266170483576107901149461439600307471684346689400572696565533027030821106687067559899172569404468861092169657496340403594072
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0344447266,
1.1035338789,
0.8162552201
],
[
0.0593431458,
-0.0129362626,
-0.2136210959
],
[
1.0484200322,
-0.2616436525,
-0.8696665539
],
[
-1.2050256277,
-0.834896192,
-0.3182027184
],
[
-1.361367022,
-1.867937274,
-1.476516639
],
[
-1.4963176164,
-2.9971872149,
-0.4462955693
],
[
-0.2487306899,
-3.0530925586,
0.4119524846
],
[
-1.2915233921,
-2.0117669746,
0.6948497631
],
[
-1.9614092221,
-1.9054620504,
1.8994626954
],
[
1.0431279707,
1.4784091627,
0.9946174316
],
[
-0.5946280185,
1.9232020992,
0.4482113615
],
[
-0.419376051,
0.7585600667,
1.7519202714
],
[
-2.0919686908,
-0.2053598587,
-0.2045986963
],
[
-2.2666272406,
-1.6963355367,
-2.0617576084
],
[
-0.4999907123,
-1.9354524203,
-2.1442892533
],
[
-2.1778775243,
-3.8360400775,
-0.5062917895
],
[
-0.2409085326,
-3.8667563609,
1.1311937834
],
[
0.7225460182,
-2.7895860079,
0.0017175489
],
[
-1.3163471333,
-1.929099936,
2.6136841443
]
] |
[
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
] |
[
"C7H10O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000944931146954722306050
|
10009449311469547223060502291350983523502940911627143705879769994894263304822630749618919369561731659780426609145207546931854687830081283037331742261424688
| 2025-04-16T18:47:54
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,971.298839
|
[
[
-0.04023680004353087,
-0.12661776328986993,
-0.009492764576012197
],
[
-0.11007038635497192,
0.01880070363903415,
-0.04442550186354307
],
[
0.0915735727856858,
0.013720142218234827,
0.053339236172081236
],
[
-0.2153004854227667,
-0.20097089205354363,
0.21169995121159604
],
[
-0.1908208625459005,
0.12303002036931007,
-0.4593517320579369
],
[
0.36509688835559523,
0.4252577104876082,
0.30265663135327664
],
[
0.06919635654843402,
-0.052757285336884736,
-0.029593632501113465
],
[
0.004454267023157689,
-0.08108718500660128,
-0.017304616906476597
],
[
-0.007060725619909781,
-0.10105975132618918,
-0.05329609886848591
],
[
0.0213876749178651,
-0.0024824557732033435,
0.009008570998431801
],
[
0.0007110188351977914,
-0.006828231027973591,
-0.029744104730852906
],
[
-0.0247483968684202,
-0.006478360271430468,
0.018372102098230807
],
[
0.017226855890979637,
-0.0035665769292585288,
-0.025531253616895067
],
[
-0.01690670009581369,
-0.005187309518313796,
0.028482647325924735
],
[
-0.03523173665589998,
0.015599665461628814,
0.04346514668099561
],
[
0.005513473467798597,
0.0036237473149628536,
-0.0154584014842874
],
[
0.03360942489516437,
-0.030703297877528245,
-0.0012184234596876874
],
[
0.023516496199168763,
0.035100658310185794,
0.021369271268585815
],
[
0.01128756477024584,
0.008352469182536364,
-0.025246158826889287
],
[
0.00814022768594443,
-0.008914329621808877,
0.017267557279834825
]
] |
[] | null | null | null | null | null | -88.852085
| 0.636978
| 0.126468
| null |
CO_8562516852409981633587452
|
8562516852409981633587452327851759847962502449725859837832513081594475973742816400187740524121579884108822239433063444210020713696158481689486345199558162
|
3283240355328305033505355889499022000101716938237040880344687384519240984549211254286837536840266935066734845576275494072095186164211419986348245318778691
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.08511282,
1.5353836005,
0.2195346873
],
[
-0.051231968,
0.0115150007,
0.1954431136
],
[
-1.391098163,
-0.4554549826,
-0.3954004373
],
[
-1.4935225589,
-1.9596547039,
-0.4193171948
],
[
-1.7419121551,
-2.6381731295,
0.8177155297
],
[
-2.7432260711,
-2.7323938437,
-0.2024721433
],
[
-4.0958296924,
-2.1198322576,
0.0895881274
],
[
-2.815355259,
-4.0421487311,
-0.839782136
],
[
-2.897924882,
-5.0707644019,
-1.3604065286
],
[
1.0457732201,
1.8391212202,
0.6457589781
],
[
0.0199082467,
1.9566676267,
-0.7898157672
],
[
-0.7064001454,
1.9949256273,
0.8217263305
],
[
0.7716195369,
-0.4244311468,
-0.3854798005
],
[
0.0431626291,
-0.3894655803,
1.2112985599
],
[
-2.2146410488,
-0.0249065585,
0.1819147028
],
[
-1.4924100652,
-0.0863297348,
-1.4247873824
],
[
-0.733865839,
-2.4535296336,
-1.0289600791
],
[
-3.9839490904,
-1.15178267,
0.5777420186
],
[
-4.6654671654,
-1.992298842,
-0.8356292562
],
[
-4.6658857692,
-2.7769471789,
0.7524171574
]
] |
[
false,
false,
false
] |
C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35,
0.55,
0.05,
0.05
] |
[
6,
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"C7H11NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000968730322858059925466
|
10009687303228580599254666076236626947421575576834457507147143616628718930944071511032606237419530967795985149417092343325501192558612978931751738733921411
| 2025-04-16T16:24:36
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,348.689835
|
[
[
-0.04396096853629544,
-0.1442524900181495,
0.02823685832987331
],
[
0.17826302971375121,
-0.034477326183563035,
-0.026215842332361426
],
[
-0.20670876643418457,
0.10719757034670875,
0.036855624760102255
],
[
0.06849163876764923,
-0.21449053037622062,
0.003764344605204438
],
[
-0.08835448834236745,
0.07273855283586708,
-0.001640932462560085
],
[
-0.039228607991832545,
0.028274863042686137,
0.0008594345422080809
],
[
0.09262991491834563,
-0.04502725924485321,
0.0022300243830575706
],
[
0.15155069158847867,
0.24397527515903,
0.0021240980101752058
],
[
0.06456283564467741,
0.021836244367228617,
-0.01867228972772625
],
[
-0.05091407527740664,
0.06949290195291746,
-0.012146297092705732
],
[
-0.0045398717036582974,
-0.02281398488786076,
-0.01250132512262356
],
[
-0.024553048292198495,
-0.007158604850669023,
-0.03453425642821404
],
[
-0.024800191436964682,
-0.010414044386887932,
0.03760876315334353
],
[
0.021225972622893767,
-0.013104273850384053,
0.015441600043774522
],
[
0.019481488149977154,
-0.014922073181188718,
-0.020697790860773897
],
[
-0.1336199261173427,
-0.03632305643854923,
0.0020268949281761375
]
] |
[] | null | null | null | null | null | -68.638352
| 0.287221
| 0.114005
| null |
CO_3141017939736455331254491
|
3141017939736455331254491323278546468802529941689495906038581157875306570128734862316454486628227697054333434708560450918876675358459735528771384951075058
|
13398634800817055211157171333787606532284572051923139751448878162195960287642645468121736638655231446091777414211275151095461165091033414486350036170068620
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0429491633,
1.3057377826,
0.2433762242
],
[
0.0825364001,
-0.0404065531,
0.0876766673
],
[
1.2217135859,
-0.6170427483,
-0.0170990699
],
[
-1.2787016441,
-0.7403310377,
0.0664527127
],
[
-2.293506922,
-0.0751965636,
0.060981621
],
[
-1.3044164741,
-2.2523040384,
0.0386106431
],
[
-2.7179347376,
-2.8178504795,
0.0532030842
],
[
-2.5944611521,
-4.2304783845,
0.0162743785
],
[
0.768842294,
1.8779805316,
0.0854925021
],
[
-0.9603551579,
1.6996167031,
0.116223955
],
[
1.1169796584,
-1.6257797174,
-0.0876485797
],
[
-0.7760311329,
-2.608101468,
-0.8550871003
],
[
-0.7373465107,
-2.6408915898,
0.893767433
],
[
-3.2429564699,
-2.4758691504,
0.9564898939
],
[
-3.2780536828,
-2.4322960006,
-0.8102071605
],
[
-3.4784263711,
-4.6086464261,
0.0259418455
]
] |
[
false,
false,
false
] |
C4H8N2O2
|
C2H4NO
|
A4B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5,
0.125,
0.125
] |
[
6,
7,
6,
6,
8,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C4H8N2O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000948044905796961802899
|
10009480449057969618028992397309905726363267971904706598853682412975891056590314176518130806350020649772108864125326433548261271884446400843685738681146324
| 2025-04-16T16:07:46
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,533.132555
|
[
[
-0.0019528905003684028,
-0.1479837509509396,
-0.04410071119178198
],
[
0.0546773218672125,
0.07513882616997881,
-0.017859756327314187
],
[
0.17070266034482717,
-0.21591687413051439,
0.04307207794281799
],
[
-0.36864387394009085,
-0.5296500692633914,
-0.09128972935168267
],
[
-0.11402370751953246,
0.19423471161644665,
-0.5729432803495322
],
[
-0.2404478581907436,
0.2611602791952475,
0.012315307543274027
],
[
-0.1743857573641197,
0.08011320277058658,
0.5502155694517974
],
[
0.5051048053979753,
0.2018626240247603,
0.11260767599799514
],
[
0.13709398693175126,
0.011363471454581452,
-0.10836490346306075
],
[
0.03944566511358544,
-0.01880493068721519,
0.007762167712176776
],
[
-0.008817308162550773,
-0.0016691737703385795,
-0.030665605708039195
],
[
-0.01825023740423168,
-0.005791940056200549,
0.020882903823119175
],
[
0.03242491418587872,
-0.02604746123647225,
0.03636392494912246
],
[
-0.010575483298031622,
0.00008782446829277116,
-0.018322300597584683
],
[
-0.001937864355299759,
0.011678383227345514,
-0.04662330898459471
],
[
0.06467197589675293,
0.05783340713067768,
0.025069129722023034
],
[
-0.008399442109538042,
-0.0014254277215905895,
0.08477177707107242
],
[
0.039882256358062966,
0.04085374580653132,
0.00974240138249987
],
[
-0.03912567134935289,
-0.03083746859209107,
-0.010373184360955768
],
[
0.001030328685938035,
0.00755366321146651,
-0.06657407414750859
],
[
-0.053486017942909726,
0.02857355989503456,
0.1161414810268321
]
] |
[] | null | null | null | null | null | -92.521525
| 0.651737
| 0.198812
| null |
CO_3264926554347989410529616
|
3264926554347989410529616325383429587199839376000298752592052943364409925437473138902905488446239722636471687696035578053709540502450189410746925026320320
|
9620587055145674157396706156547212656683714585403366476492865866408637070986686071804024727409888628018254462444936988946685159810634298992249647138022903
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0652949764,
1.611775485,
0.1126399388
],
[
-0.1868710076,
0.1117454495,
-0.0806961668
],
[
0.5860083514,
-0.4782574735,
-1.2537117152
],
[
2.0932358314,
-0.8087934029,
-1.1079182012
],
[
1.8453440806,
-2.1494781384,
-0.3355832848
],
[
2.7309516275,
-2.959366564,
-1.3042167591
],
[
2.0311866639,
-1.9252208192,
-2.2083936481
],
[
0.6955081119,
-2.0124040614,
-1.4139210238
],
[
-0.2916086095,
-2.9330693935,
-1.7148011554
],
[
1.1234268592,
1.8129396691,
0.3109879892
],
[
-0.215464266,
2.1766663498,
-0.7830913791
],
[
-0.513015135,
2.009593838,
0.9524111872
],
[
0.0724176772,
-0.4242508461,
0.841568924
],
[
-1.2611856995,
-0.0546200226,
-0.2412278489
],
[
0.3367928105,
0.0449007015,
-2.1874739571
],
[
2.9310692939,
-0.1335409551,
-0.9452868962
],
[
1.7271139313,
-2.2640872455,
0.7428211428
],
[
3.8137463639,
-2.855237045,
-1.1834315862
],
[
2.4572850424,
-4.0065921669,
-1.4592313685
],
[
2.1177172723,
-1.7619205406,
-3.2836916739
],
[
-0.9253044463,
-2.9499358882,
-0.9894509977
]
] |
[
false,
false,
false
] |
C8H12O
|
C8H12O
|
A12B8C
|
[
"C",
"H",
"O"
] |
[
0.38095238095238093,
0.5714285714285714,
0.047619047619047616
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"gdb9_nature_2014",
"C8H12O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
|
data/MD/6169/MD_1004520543450671137816169.json
| null |
{"dipole-moment": 1.4122, "electronic-spatial-extent": 1232.2215, "enthalpy": -387.010834, "heat-capacity": 33.544, "homo-energy": -0.2518, "homo-lumo-gap": 0.3248, "internal-energy-298K": -387.011778, "isotropic-polarizability": 82.86, "lumo-energy": 0.073, "zpve": 0.182146, "hash": "1004520543450671137816169959855860322684781743677090089951627111082682798173924993904716054604985509499062721568886084114803321557283438255509277091416211", "id": "MD_1004520543450671137816169"}
|
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000908165674322109617681
|
1000908165674322109617681358480023945599763101858093141110547394339566912878619366480938491948534297183326894624441009401327811450886405009633669082834901
| 2025-04-16T20:42:07
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,926.12069
|
[
[
0.06205192115119591,
-0.09131591845618565,
-0.0005492668665096526
],
[
0.07038676521454874,
0.0005846016427550106,
0.013517812839295252
],
[
0.034606442263197056,
0.2570258211768353,
0.0438283599212867
],
[
-0.10413250615291496,
-0.25209178210253597,
-0.05823603785365284
],
[
0.24483836714718202,
0.048441034267622765,
0.07033434237118856
],
[
0.18859797652277438,
0.04099121910335302,
0.05734764913955019
],
[
-0.23383395711519472,
0.5649085226656249,
0.009580785270912984
],
[
0.13264821036035707,
-0.20463286596753882,
0.010135886845109191
],
[
-0.10670794788439529,
-0.17967196396158872,
-0.05345185425282029
],
[
-0.008286051257974755,
-0.038830777261709935,
0.0034301193725280637
],
[
-0.00023029434452952267,
-0.039668877508191126,
-0.018184519951067978
],
[
-0.004589045289443179,
-0.02871641096305465,
-0.0010768368088752821
],
[
-0.05346082760921585,
-0.028983394541076696,
-0.015339951884029951
],
[
-0.04762660313582473,
-0.026884797556724734,
-0.02000537498678743
],
[
-0.12038479714443769,
0.049891588251011636,
-0.023307101633899232
],
[
-0.034103853109601914,
-0.06546304099553125,
-0.019900202512830676
]
] |
[] | null | null | null | null | null | -73.309758
| 0.611467
| 0.168642
| null |
CO_2051166884658936853925900
|
2051166884658936853925900490291515049946233438903617116829373353860408388554591360819763001420494903156711252399004795051277707951485091202947296265062625
|
11834193024564672694754792148278479356535432445374969071815786588656648277306474316765878082780645019053605792511375803544885170423182401791412352684633599
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1881265047,
1.4592220441,
-0.5045717613
],
[
-0.3185636547,
0.0705648205,
-0.7095890769
],
[
0.8808864819,
-0.6273359387,
-0.4869919187
],
[
0.6201890391,
-2.0702904775,
-0.7315176898
],
[
-0.4729898295,
-2.748901974,
-1.0962574258
],
[
-0.0908167282,
-4.0921145196,
-1.164224838
],
[
1.2373541387,
-4.2303096059,
-0.8380898166
],
[
1.9272604564,
-5.2102327979,
-0.7800859213
],
[
1.6780460131,
-2.9410519857,
-0.5665042329
],
[
0.1111138826,
1.6909381526,
0.5291849399
],
[
0.5532861402,
1.9027999293,
-1.1868125584
],
[
-1.1641651929,
1.9080070987,
-0.7006917605
],
[
1.6839561036,
-0.2689017267,
-1.1559162201
],
[
1.2466150614,
-0.4782915158,
0.5449404926
],
[
-1.4676310274,
-2.4030247879,
-1.3106218208
],
[
-0.6668102297,
-4.8786539356,
-1.4043053215
]
] |
[
false,
false,
false
] |
C5H7NO3
|
C5H7NO3
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.0625,
0.1875
] |
[
8,
6,
6,
6,
6,
8,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H7NO3"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000944345366044349967974
|
1000944345366044349967974496448449488400149936320920913669926344775750467317533769559008208186597594535857539424850404920248832076971517259806201556497922
| 2025-04-16T15:44:14
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,544.844577
|
[
[
0.008573442608918864,
0.004710510074026544,
0.04833817398691274
],
[
0.029535913801907756,
-0.05219949577697552,
0.028263806732618947
],
[
-0.0067013205950632775,
0.015543552879266606,
0.08303863666611043
],
[
0.023685371615388882,
-0.11720123717337019,
0.08092377339069781
],
[
0.07292304657368046,
0.13271792191973789,
-0.014483337122292843
],
[
-0.045264656879464404,
0.11771057722162125,
-0.07832849040320856
],
[
0.046266831675138,
-0.07075418159175968,
0.0506009691391064
],
[
-0.07518527011817634,
-0.1561588858900636,
0.004734931390707088
],
[
-0.10608905044826047,
0.0102590029979551,
-0.27971949729960294
],
[
0.04247122193892188,
-0.01896197614836874,
-0.0004275978848978728
],
[
-0.005535501704320884,
0.00879042254614905,
-0.03347142040838962
],
[
-0.023672972160929288,
-0.03391152331725082,
0.0053393385511344
],
[
-0.0055439125547245395,
0.04988588281840174,
-0.05036926084199809
],
[
-0.004113306116757267,
0.021032505014464166,
0.03707069385331936
],
[
-0.01633916559139221,
0.02164629942750505,
0.059196269366128935
],
[
-0.01668877563805518,
-0.0015662099255854317,
0.020183057923236734
],
[
0.012503610319285062,
0.007105868384121641,
-0.034582581549891925
],
[
-0.006459117671126606,
0.0008221056696230212,
-0.016710810148069653
],
[
0.007987489234286247,
-0.021702772375713424,
-0.008091319386603667
],
[
-0.02719840089499168,
0.023475374743447516,
0.012920984057427467
],
[
0.09883189644014216,
0.06698758989364546,
0.07779513882072961
]
] |
[] | null | null | null | null | null | -91.807004
| 0.299338
| 0.085985
| null |
CO_9888859725014088662101586
|
9888859725014088662101586843532998923503126857787408349033599049265165336246265413917745551800631268223648694283176371875322533795655315339024930958604666
|
2173475357127319623509185970910871335382266039778957832285718450032845930682162794541167383238278346126715103695990711563718014226277593921057510490735418
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0536404875,
1.5505161046,
-0.0096218783
],
[
0.0187273824,
0.0454350331,
-0.0163619089
],
[
0.0106477374,
-0.6524009272,
-1.1536618481
],
[
-0.0071425754,
-2.1540977166,
-1.2027512748
],
[
-0.3071406152,
-2.7436429994,
0.0447205266
],
[
0.4341402312,
-2.1608101595,
1.0983757555
],
[
0.0578617314,
-0.6860078318,
1.3157435898
],
[
1.0219412343,
-0.0438757134,
2.3173506453
],
[
0.9639257243,
-0.8050510065,
3.5161450426
],
[
0.8495345051,
2.0086385467,
0.4115392965
],
[
-0.1833574889,
1.9410415791,
-1.022455667
],
[
-0.8959703775,
1.9040248592,
0.5991777019
],
[
-0.0062035103,
-0.1390382671,
-2.1128924786
],
[
-0.7794612964,
-2.5013248425,
-1.8999316665
],
[
0.9589763411,
-2.5333452265,
-1.5882258549
],
[
0.223929434,
-2.7474049532,
1.9932622212
],
[
1.5168657336,
-2.2324614353,
0.8919809934
],
[
-0.9435682244,
-0.6458910687,
1.7700388651
],
[
2.0413813917,
-0.0394067494,
1.8960650603
],
[
0.7367762517,
1.0009924787,
2.5044821158
],
[
1.5835970675,
-0.4253038943,
4.1453642529
]
] |
[
false,
false,
false
] |
C7H12O2
|
C7H12O2
|
A12B7C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5714285714285714,
0.09523809523809523
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"C7H12O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000973406791114196455219
|
10009734067911141964552197263336170873752891658592825895754403425604756697550115231901486490423233877762465153856482019452700334497337601109070514278106845
| 2025-04-16T16:50:09
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,812.845589
|
[
[
0.00716935298828814,
-0.019039442721109544,
0.059186526118544906
],
[
-0.0064473983249263515,
-0.13723990625167048,
-0.1527721511098515
],
[
0.004897606796876038,
0.0837226803590877,
0.17167867251836233
],
[
0.00703156061754014,
-0.04499482493030209,
0.19114742604484658
],
[
-0.003484577295615432,
0.045763417145943994,
-0.09971344745913965
],
[
0.0023408623861001497,
0.10821106159668693,
0.17317647494818836
],
[
0.009924266269977377,
0.10377919155769465,
-0.011297958609822705
],
[
0.005484605993509141,
0.06687896005700789,
-0.15748514965197077
],
[
0.0027640975199819317,
-0.06623693729454941,
0.010906360285653534
],
[
0.019172414684444344,
-0.026532541844709955,
-0.01190842529521389
],
[
-0.003797298385477305,
0.0009797775029757986,
-0.039320164416644404
],
[
-0.019360112582680195,
-0.02971271037618662,
-0.006355442710607664
],
[
-0.0012409760984501634,
0.005283826732782012,
-0.04527848910697934
],
[
-0.007442388583652266,
-0.03624600252789683,
-0.12532049278062832
],
[
-0.012256914752190828,
-0.08285177447930893,
-0.004268894739328074
],
[
-0.007925050040743696,
0.040251313870545084,
0.037301162621500454
]
] |
[] | null | null | null | null | null | -73.971841
| 0.205465
| 0.108675
| null |
CO_5062322514394444030370695
|
5062322514394444030370695054693694750813393088095596414737512030531020917109361784514843834290548745238603783907799943495577226470434189927779520899385962
|
10184024789015576923788148031105244269876318055237437564023313153052579495322675196498281748323974962425874503133714384073599174608916542629092192623127282
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0619006166,
1.4798698791,
0.0085158822
],
[
-0.0006024799,
-0.0236208472,
-0.0106807868
],
[
-0.0311824677,
-0.6304457115,
-1.1945837345
],
[
0.023839697,
-1.9738892471,
-1.1714079987
],
[
0.113161668,
-2.7002608273,
-0.0074949
],
[
0.167246783,
-4.0643303122,
0.0866545086
],
[
0.1426427741,
-1.962456069,
1.1980298942
],
[
0.2708635844,
-2.6065900505,
2.3953882
],
[
0.0785199081,
-0.6349159554,
1.1828313696
],
[
0.8393420982,
1.8933471036,
0.4731676837
],
[
-0.1534629473,
1.8650439358,
-1.0072505224
],
[
-0.9128536967,
1.8208663408,
0.6068809241
],
[
-0.0070891891,
-2.4839579223,
-2.1352486687
],
[
0.1160735453,
-4.4469391434,
-0.7959729809
],
[
0.0530591934,
-3.5885998524,
2.424053054
],
[
0.0623536358,
-2.0597208311,
3.2151057556
]
] |
[
false,
false,
false
] |
C5H7N3O
|
C5H7N3O
|
A7B5C3D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3125,
0.4375,
0.1875,
0.0625
] |
[
7,
6,
7,
7,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H7N3O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000983825196699095079329
|
10009838251966990950793299885942931839761433671372211682195055137525516332189480457449838270291825697598159975569364493265917871804257088647310779418211163
| 2025-04-16T17:32:02
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,491.484373
|
[
[
-0.006484683231644048,
-0.000890282537411526,
-0.060502652379879646
],
[
-0.2553184545917625,
-0.2898784147001661,
0.49180519850083376
],
[
-0.07391954529874446,
-0.18880685023392635,
-0.0717877634947722
],
[
-0.09030951728081789,
0.1789199483691824,
0.16625684777798602
],
[
0.15108911395022534,
0.1452045400226412,
0.1387683338134612
],
[
-0.0388346384933057,
0.2780811614971647,
0.022158248477174066
],
[
-0.018396770137989252,
-0.17045007746527174,
-0.16974628538453873
],
[
0.09103102020132028,
0.2777448037913661,
-0.5995341102385748
],
[
0.2576103270717014,
-0.10250568035744186,
0.024987049767111143
],
[
0.018435522321969308,
-0.02475633180759293,
0.018968092134762277
],
[
-0.010450216417229655,
-0.016515273161394128,
-0.01842947251577611
],
[
-0.03448481395644035,
-0.008767717029581115,
0.030721067955518905
],
[
0.07765646188758352,
0.025626114166627825,
-0.0408553817995958
],
[
0.04381612656010381,
-0.04813012966228086,
-0.057634177576786454
],
[
-0.045051361024808854,
-0.018297921035622618,
-0.018498734800556763
],
[
0.022566974617715934,
-0.08837309634294135,
0.011483375630850686
],
[
0.03735191635598496,
-0.037722081448370144,
0.062437259044385095
],
[
-0.0556012550567501,
0.04157440684495132,
0.07188909067797399
],
[
-0.08754170677905962,
0.04635341882565244,
-0.004171241714241964
]
] |
[] | null | null | null | null | null | -90.544341
| 0.666986
| 0.189199
| null |
CO_8756606753219188767740429
|
8756606753219188767740429298604079274065978127218688293770236162923528689317981198032658154674122337728659304831882822784859483397806855728455368576114621
|
12164431559724817516059729486464616090220945266458364887128047084427265235835318583798592079687144661756727499745465275698273638766366807818495492416278416
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0371879476,
1.5374777513,
0.0107512742
],
[
-0.0319282028,
0.0291785621,
-0.0677914011
],
[
0.8676215732,
-0.6624078449,
-1.0138193658
],
[
0.3581099576,
-1.836460484,
-1.4133702501
],
[
-0.915394619,
-2.1588987441,
-0.6334527898
],
[
-0.3449456002,
-2.9466742575,
0.5465080795
],
[
-0.0398756453,
-2.1186551391,
1.5573819296
],
[
-0.485030342,
-0.7447828328,
1.2720398592
],
[
-1.2879760977,
-0.7911367212,
0.0015926663
],
[
0.9346399708,
1.9240106165,
0.3379945458
],
[
-0.2586869402,
1.9800848769,
-0.9673866316
],
[
-0.7913305256,
1.8981024282,
0.7173669122
],
[
1.8356470974,
-0.2658365591,
-1.3001914343
],
[
0.8557791297,
-2.5628145242,
-2.0458038813
],
[
-1.7037009048,
-2.659444746,
-1.1998533618
],
[
-0.0626676726,
-3.9903610209,
0.4702402819
],
[
0.5059821674,
-2.3933729643,
2.452492187
],
[
-0.7456452274,
-0.0708313683,
2.0807561754
],
[
-2.280469691,
-0.3636322387,
-0.0942711054
]
] |
[
false,
false,
false
] |
C9H10
|
C9H10
|
A10B9
|
[
"C",
"H"
] |
[
0.47368421052631576,
0.5263157894736842
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 2
| 0
|
[
0,
0,
0
] |
[
"gdb9_nature_2014",
"C9H10"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
|
data/MD/2025/MD_2122518689588282054542025.json
| null |
{"dipole-moment": 0.245, "electronic-spatial-extent": 948.1881, "enthalpy": -348.748258, "heat-capacity": 29.636, "homo-energy": -0.2157, "homo-lumo-gap": 0.2301, "internal-energy-298K": -348.749202, "isotropic-polarizability": 84.68, "lumo-energy": 0.0143, "zpve": 0.161296, "hash": "2122518689588282054542025848009612629448455441689937527291156910460264121121316529705141685186964455252751417040547223616195776282713611292337371985161142", "id": "MD_2122518689588282054542025"}
|
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000986902792194106646874
|
10009869027921941066468742544162806619021380904000273026092700408985935673201593140590945804694124987295158993120421268627927618982203324490066634530141417
| 2025-04-16T21:21:36
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,512.297356
|
[
[
-0.0679418202966259,
-0.19517127663676503,
-0.004271166206297663
],
[
-0.022168110252622743,
0.10982096402992608,
-0.13957653588174015
],
[
-0.010165754015804954,
-0.0932675339978226,
0.06005093507725711
],
[
0.0889433759629924,
0.05093011176324948,
0.11250487845220696
],
[
-0.011365149716585083,
0.07955181685414918,
0.0579832876466911
],
[
-0.02423612540239052,
-0.006746700620692695,
-0.32469224056585505
],
[
0.02632786633395938,
-0.02408926778401307,
0.019517139326201322
],
[
-0.06011939600054423,
0.1938552810389028,
0.09604767206599067
],
[
0.08537012480937999,
-0.12686071209088975,
-0.03966154276738547
],
[
0.026143469475320404,
-0.029071671626403995,
0.0030601065408835328
],
[
-0.0014843477431276675,
0.0014607897515315055,
-0.02386177722769166
],
[
-0.018624998343863077,
0.020031689149757573,
0.0335064663983062
],
[
0.0321102096954671,
-0.03444799580782563,
-0.015662996365236777
],
[
-0.018124521814472282,
0.01887957634819954,
0.03523971921190684
],
[
0.016954815004081313,
0.012318496585608777,
0.01731877586980583
],
[
-0.027613536590508105,
-0.01363523327830195,
0.005924017121301778
],
[
0.007335099988790606,
0.014416290357272788,
0.014962360159605226
],
[
-0.01511737568323831,
0.005307638543701333,
0.0439396777436373
],
[
0.009076967592712985,
0.00226253593355346,
0.05219645339037611
]
] |
[] | null | null | null | null | null | -86.504237
| 0.325665
| 0.098818
| null |
CO_6296514260550130181894459
|
6296514260550130181894459518679635607878923468965749793276387728993680119219444088735727019671237982247383356359931829609414788146702854355354385624859210
|
2692809294884624575548874808577306431031494676892545710117269086216788736776710356357439949980122844749265518182592584337651716075928897563900329026448425
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5999896328,
1.5675835453,
-0.0562333427
],
[
-0.1252506652,
0.2195335584,
-0.1296991753
],
[
0.3809477413,
-0.4410552049,
-1.2667116938
],
[
-0.1560790666,
-1.7260759358,
-1.5272272352
],
[
0.7148798595,
-2.8180600332,
-0.9179477543
],
[
0.7323956937,
-2.9158473865,
0.6024557336
],
[
1.052171672,
-3.9647339849,
1.1306975288
],
[
0.35344965,
-1.7737395776,
1.471405119
],
[
-0.0137552913,
-0.5195196352,
1.1769088206
],
[
1.6684947077,
1.4122244319,
0.1155449891
],
[
0.4724704889,
2.099761919,
-1.0016865216
],
[
0.1986164828,
2.183620888,
0.7526985302
],
[
-1.2054245445,
0.4221416796,
-0.2755002101
],
[
-1.1955853333,
-1.7954873294,
-1.1743989115
],
[
-0.1711748633,
-1.841442229,
-2.6163574469
],
[
0.4284114262,
-3.805519518,
-1.2944889021
],
[
1.7488596046,
-2.6469582485,
-1.2440214282
],
[
0.365071336,
-2.0675398273,
2.5181010482
],
[
-0.3013775212,
0.1089104582,
2.0201902822
]
] |
[
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
] |
[
"C7H10O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000918210009883490333798
|
1000918210009883490333798981995419341432240702039856834087150027374961903584600703313367150670101886660396151477426295464832693370241758046643297120024841
| 2025-04-16T17:31:20
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,789.243005
|
[
[
0.0008251052216405431,
-0.1379341761482859,
0.013523733833210384
],
[
-0.19033145754750874,
0.06275365310965511,
-0.12482226144153082
],
[
0.10018441420120096,
-0.051059608623290315,
0.06881627974977302
],
[
0.04839070630785376,
-0.14771143984107873,
0.06493241689091286
],
[
0.007934299636483665,
0.1812935240859697,
0.24718299882222194
],
[
0.24774863436112785,
0.39564623303797436,
-0.006125574757858456
],
[
-0.12848983650418383,
-0.2538279120322124,
-0.07695153363627812
],
[
-0.033733776257483854,
0.021211654508266894,
0.04371136705676786
],
[
-0.005238537415678943,
-0.06581041320525653,
-0.13389840828663097
],
[
0.05636306670720339,
0.026604431282898258,
0.013330811093003677
],
[
-0.058345101949647,
0.021299003579549412,
0.007270660065461699
],
[
-0.01881350932782376,
0.028159340489331615,
-0.05580646648828389
],
[
-0.013297304936886124,
-0.024853333263666934,
-0.04011345264564925
],
[
-0.02104373693089047,
-0.05256168746648178,
-0.028226469992457627
]
] |
[] | null | null | null | null | null | -65.187169
| 0.466854
| 0.161106
| null |
CO_8181451719299856157222515
|
8181451719299856157222515679421402833972783498511924795964789734156254974969748744127758704885447894862228305099702094872578442685231525679635447895107614
|
1663243834236678671020245106179788971380992104257744107980447819889537599350205277652786263635500338219316348695468196116163530740044413716393013460716879
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0395810956,
1.3924769861,
-0.2693886595
],
[
0.0287435687,
0.0730515689,
0.1051861797
],
[
1.003773737,
-0.4331039657,
0.6239656673
],
[
-1.1312878539,
-0.6545358339,
-0.168911782
],
[
-1.0761445411,
-2.0982469238,
-0.047636048
],
[
-2.1715965443,
-2.5985700198,
0.9102558845
],
[
-2.8420200705,
-3.5745621773,
0.7379347178
],
[
-1.1135988189,
-2.7821059786,
-1.3450206637
],
[
-1.1590282867,
-3.2807740099,
-2.3853896624
],
[
0.702451763,
1.9661522694,
0.0988326336
],
[
-0.9367171394,
1.8425938109,
-0.3563697941
],
[
-1.7700884664,
-0.2876590334,
-0.8587390969
],
[
-0.1104755277,
-2.3036143783,
0.4418073601
],
[
-2.2683109043,
-1.9394162145,
1.7993003937
]
] |
[
false,
false,
false
] |
C4H5N3O2
|
C4H5N3O2
|
A5B4C3D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.2857142857142857,
0.35714285714285715,
0.21428571428571427,
0.14285714285714285
] |
[
7,
6,
7,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1
] | 14
| 4
| 0
|
[
0,
0,
0
] |
[
"C4H5N3O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000979269322084080021910
|
10009792693220840800219100995267105754933662540187442851144382537975335037074133946300910313367806193136593617022029481868134492051084797824842871872717494
| 2025-04-17T17:35:57
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -7,451.604302
|
[
[
0.011509213214103036,
-0.02295732024890871,
0.01919626573040086
],
[
0.22745738075776598,
-0.07506225063881655,
0.10666361584049316
],
[
-0.23343052143118137,
0.1039473806435853,
0.23345447012764325
],
[
-0.03590534424036124,
0.057360638405119305,
-0.30043128833236293
],
[
0.0018166889226879134,
-0.054449645163008216,
0.2875054680809476
],
[
0.23219243736120643,
-0.09634399491576773,
-0.21355612708818064
],
[
-0.24900179723236815,
0.17730148087076036,
-0.13528804738081207
],
[
0.05552209556671654,
0.0027179467289888968,
0.027626455150734978
],
[
0.0022423620796145896,
-0.02527782427869327,
-0.017722753131029823
],
[
-0.005391942657281088,
-0.02500650114100739,
0.027140491471339134
],
[
-0.04331492827057933,
-0.04273022311520326,
-0.015731723860519686
],
[
-0.02239760503543108,
-0.06235826641895925,
-0.02510311641735755
],
[
0.05274024113279313,
0.06643963871214438,
0.0020207855752292516
],
[
-0.0384126221652581,
-0.07070081484493597,
0.01564351845755391
],
[
0.05141538052483067,
0.08996867330819804,
-0.02887322615619177
],
[
0.020113151628487844,
0.0625013800480539,
0.024009471174568267
],
[
-0.05960955283878877,
-0.050726096460418285,
-0.011629120475696296
],
[
-0.0225055526040825,
-0.07453626336483184,
-0.009035440879680993
],
[
0.0516637008235567,
0.044138827181948,
0.016384829415409898
]
] |
[] | null | null | null | null | null | -82.245984
| 0.346115
| 0.144254
| null |
CO_4356275343328104335853678
|
4356275343328104335853678128392732830844840435265233114267298752688080920703210121530188114329069919031712802373805157356055034068853713290157596198364466
|
12788781755671649129726847619917277521174784622084800505605718680951652157639138248729138323325105637913206689160388861641656511263482102669142176804810945
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1192013132,
1.5323782895,
-0.0886269102
],
[
0.0105188006,
0.0297192137,
0.0332809493
],
[
1.3326980002,
-0.6614672997,
-0.2060406089
],
[
0.7356394931,
-0.6381808128,
1.1832824441
],
[
1.3820317021,
0.1281460848,
2.2946931172
],
[
0.7437902176,
0.1676858563,
3.6627398824
],
[
2.0185111988,
-0.610873429,
3.4473320154
],
[
0.7931509924,
2.0478320023,
0.2251908522
],
[
-0.3154423872,
1.8224296281,
-1.1269114595
],
[
-0.9424489533,
1.9146905866,
0.5253347643
],
[
-0.8642217449,
-0.5103262219,
-0.3216425553
],
[
1.3519464901,
-1.5961409493,
-0.7562915787
],
[
2.1977741569,
-0.0282604736,
-0.3821694019
],
[
0.2952023493,
-1.5757266431,
1.5171547563
],
[
1.8918324736,
1.0366641736,
1.9881725004
],
[
0.7909888507,
1.0902918342,
4.2309253519
],
[
-0.1739967983,
-0.3935363153,
3.8059203743
],
[
1.9562973528,
-1.694404976,
3.4454514119
],
[
2.9393423888,
-0.2217011985,
3.8677985148
]
] |
[
false,
false,
false
] |
C7H12
|
C7H12
|
A12B7
|
[
"C",
"H"
] |
[
0.3684210526315789,
0.631578947368421
] |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 2
| 0
|
[
0,
0,
0
] |
[
"gdb9_nature_2014",
"C7H12"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
|
data/MD/2327/MD_1113801568638363045832327.json
| null |
{"dipole-moment": 0.1118, "electronic-spatial-extent": 908.9304, "enthalpy": -273.7508, "heat-capacity": 28.632, "homo-energy": -0.2431, "homo-lumo-gap": 0.3342, "internal-energy-298K": -273.751744, "isotropic-polarizability": 72.0, "lumo-energy": 0.0911, "zpve": 0.171735, "hash": "11138015686383630458323279173040417642983181228888739857607982881400913299536045881825846630969012759652788193929946841854589318059201535683055287628052166", "id": "MD_1113801568638363045832327"}
|
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1000929955329919138148967
|
10009299553299191381489678769834082890670731903050709749583867318927696867702908043052037097076464642644974478375659344100841721538193935907778939050872714
| 2025-04-16T17:55:53
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,981.190256
|
[
[
-0.032256538694994855,
-0.08957684697858338,
-0.047434872256289035
],
[
-0.09867397233012824,
-0.132127561211157,
0.3337532101878534
],
[
0.06757322902802608,
0.015094264703671364,
-0.18985808759514197
],
[
0.1934482591285084,
0.06092976478904213,
-0.10415316507121268
],
[
0.06613457596215636,
-0.05771470983032305,
-0.2658846884997424
],
[
0.06952584853410093,
0.13379782646629165,
-0.017469716246044063
],
[
-0.2672333311966694,
-0.11055614887124131,
0.08590908160286005
],
[
0.2999489562336111,
0.2954945590612017,
0.04884941222934836
],
[
-0.3446156099026175,
-0.11117344111612983,
0.4108054160958869
],
[
0.013485155558661227,
0.015964526110683278,
-0.0269509760087199
],
[
-0.018747370265131985,
0.007311381508923055,
-0.011756545952030588
],
[
0.03969656294342437,
-0.035474874947237035,
-0.0010526362471287576
],
[
-0.008536325955204689,
-0.016982642981284532,
0.04483768634378504
],
[
-0.041576601024554065,
-0.0014989861658104488,
-0.02321892055357119
],
[
-0.0036832027944845446,
0.024406851807337628,
-0.0094847289524321
],
[
0.014067739656613946,
-0.000832153438688367,
-0.015522813639700072
],
[
0.06325597219455388,
-0.0029737896133316534,
-0.1653978565968404
],
[
0.026162435939123988,
-0.03425820132907037,
0.014295946470907862
],
[
-0.04974413099990985,
0.02637888859447823,
-0.030231228389238186
],
[
-0.0029150372791553578,
0.019506916002198928,
-0.029204426177239146
]
] |
[] | null | null | null | null | null | -86.316958
| 0.547613
| 0.159489
| null |
CO_8491104597475743274242215
|
8491104597475743274242215951491171469170793433563543800048968958395125378681550937663744353493539335407184956054235994157561551622851164113292394660585246
|
8404584549576616509315726781389568549142221384477268069332090831028292126584915198291067610657489699268824730766872975052997357283066442557491183514814961
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0701633985,
1.178247677,
1.1390812094
],
[
-1.2958284642,
0.2631475955,
-0.0416292664
],
[
-0.91264389,
0.5321863451,
-1.1601786932
],
[
-2.0499642369,
-1.0501840771,
0.2056748724
],
[
-1.1725129966,
-2.2753829411,
-0.049788744
],
[
-0.2136344966,
-2.6289216885,
1.0671862702
],
[
0.7470131079,
-1.5983165974,
1.2523068351
],
[
-1.6447863032,
-3.3259163402,
-0.9892239514
],
[
-0.5512213734,
-2.4229787727,
-1.3790585409
],
[
-0.5841913478,
2.0996356371,
0.8158886223
],
[
-2.0208323404,
1.4088049462,
1.6332966109
],
[
-0.4383829754,
0.6550417182,
1.864509389
],
[
-2.4562433163,
-1.0879963581,
1.2212339451
],
[
-2.8943933182,
-1.0553342809,
-0.4920770723
],
[
-0.7393913002,
-2.733123721,
2.0225915604
],
[
0.2717829804,
-3.5875378544,
0.8378212903
],
[
1.1985781081,
-1.5010536901,
0.4043552882
],
[
-1.3531911231,
-4.3627838453,
-0.8429570189
],
[
-2.6238152166,
-3.1941556519,
-1.4432153767
],
[
-0.876554879,
-1.6744103106,
-1.9863077096
]
] |
[
false,
false,
false
] |
C6H11NO2
|
C6H11NO2
|
A11B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3,
0.55,
0.05,
0.1
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H11NO2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001071665160601646354875
|
10010716651606016463548750520485276748074993797092602894967837006393688995771265804662375126281255272181876759540581025380501008690717072394271363339708056
| 2025-04-16T17:52:40
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,454.236642
|
[
[
-0.18052169989056702,
-0.15209445017458365,
-0.04170184054881634
],
[
0.01236609243953119,
-0.10507031877542508,
-0.037439560332822246
],
[
0.1893063963838573,
-0.049315618470704634,
-0.06943682726861869
],
[
0.20135321265410216,
0.17852310602261132,
-0.0570093305560672
],
[
0.009358985954710942,
-0.007897768628691581,
0.4707106207778992
],
[
-0.018260125919155247,
0.0765805181257474,
0.019713453608842982
],
[
0.016645803964937946,
-0.03258558937648199,
0.012830952296904839
],
[
-0.5920800514682183,
-0.11069776987199453,
0.11900493893879376
],
[
0.2705674605851831,
0.09305513396699783,
-0.11447823858624413
],
[
0.12636120209067198,
0.015584365956851514,
-0.039605052849894955
],
[
0.0013833941412432877,
0.035690337624955645,
-0.011623833361602188
],
[
0.0015680610171565548,
-0.014363056793602844,
0.009239295385708403
],
[
0.017506003873192604,
-0.010963408132571982,
-0.03926083070457759
],
[
-0.017691609150408204,
0.009326021427226053,
-0.0041867539521108135
],
[
-0.045841965998930846,
0.07444512417867236,
-0.2284786069150759
]
] |
[] | null | null | null | null | null | -70.50589
| 0.613983
| 0.189668
| null |
CO_8406027909823257664568572
|
8406027909823257664568572994767412415204916165782275084514560491365149353241188160105090842831013491619181354044814725693307520930920067681289795756637436
|
5945088754051676574723634604756156716265355253680557502071067151581196491867383415175385003234930698175471486401900261496739112626241513558014613935379930
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1772087884,
1.3954502052,
0.2547052262
],
[
-0.0772520638,
0.0473982519,
-0.0118949206
],
[
-1.4993939635,
-0.2811807296,
-0.4749953425
],
[
-1.3508915247,
-1.5482508637,
-1.128392178
],
[
-0.1675660416,
-1.5060288716,
-1.9233909671
],
[
-0.4185694303,
-1.1011306661,
-3.3041422105
],
[
-0.633737728,
-0.7443567321,
-4.4308087478
],
[
0.7309433688,
-0.4735357285,
-1.1989776258
],
[
1.814818759,
-0.0722183977,
-1.5206408638
],
[
1.0667832898,
1.5795565027,
-0.0798264793
],
[
0.1632365477,
-0.5966293615,
0.8531101236
],
[
-2.2180070076,
-0.4166171274,
0.3335719327
],
[
-1.862477226,
0.4951974568,
-1.162723011
],
[
0.2953116667,
-2.4994822954,
-1.8954411957
],
[
-0.8209939847,
-0.4406718929,
-5.4314899204
]
] |
[
false,
false,
false
] |
C6H6O3
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"gdb9_nature_2014",
"C6H6O3"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
|
data/MD/0581/MD_6832705595278446049950581.json
| null |
{"dipole-moment": 0.6338, "electronic-spatial-extent": 1087.8649, "enthalpy": -457.721171, "heat-capacity": 31.035, "homo-energy": -0.2583, "homo-lumo-gap": 0.2105, "internal-energy-298K": -457.722116, "isotropic-polarizability": 66.9, "lumo-energy": -0.0478, "zpve": 0.110559, "hash": "6832705595278446049950581986404032636917726651415809614163116583837300216021522684136637613884873395275306563570814544820915645892643880989908990897670847", "id": "MD_6832705595278446049950581"}
|
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001061979166345661690293
|
10010619791663456616902938773367612255308661430661538644799925379436464926668472322583124309958155513819769447107442961595805164565679384388642370623183038
| 2025-04-16T21:44:51
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,591.900007
|
[
[
-0.025095331939153125,
-0.19530804000052848,
0.008195629512495311
],
[
0.10698485864673533,
0.0983879246377972,
0.10869286708204959
],
[
-0.11174821677319484,
0.06709553303999911,
-0.1366677634044405
],
[
-0.11500431260925603,
-0.014933037702866152,
0.03428451271524889
],
[
-0.037048615685969934,
0.01206568122688804,
0.10392764531703458
],
[
-0.05214900290663735,
-0.007155108047262736,
0.09506396576282297
],
[
0.05333640847261193,
0.1113146816964307,
0.04674346476903822
],
[
0.15370551001570884,
0.017509726110941017,
-0.12805851231919424
],
[
-0.06567694651021425,
-0.07556184455984781,
-0.08860945422335598
],
[
0.034272791774964555,
-0.0010772981676612178,
-0.004964525263838704
],
[
-0.024718575360520013,
-0.00553566347814395,
-0.034379466853143754
],
[
-0.024314728608502294,
-0.002921935806565881,
0.05675537249617159
],
[
0.014014318813775658,
-0.01639922831410417,
-0.030963760726066682
],
[
-0.031817416970595806,
0.03597063735862731,
0.027876823796081484
],
[
-0.011733363341524186,
-0.03628959748788927,
-0.015477939144412225
],
[
0.026502108671321727,
0.02070199662021916,
-0.014009910451386057
],
[
0.056600457348413465,
-0.03314309714346356,
-0.07409638727870857
],
[
0.017181719965902696,
0.025483311126818398,
0.010318359284309372
],
[
0.03705810249170539,
0.00033148968155129475,
0.03544748323485101
],
[
-0.02457675499641268,
0.011017483886856734,
0.01235660409113372
],
[
0.013585068892128368,
0.015827333835458226,
-0.028412960757668526
],
[
-0.03660052785568678,
0.034528490780363595,
-0.015882708254047348
],
[
0.02771898751495815,
-0.03900866429234353,
0.01742464110185042
],
[
0.033099767058538704,
-0.04297209035588597,
0.03916447510966623
],
[
-0.01099579935543088,
0.013180647961309517,
-0.03529866823548976
]
] |
[] | null | null | null | null | null | -109.226611
| 0.200826
| 0.085678
| null |
CO_6636154011002171970872925
|
6636154011002171970872925568057625749561784685837741909516097450087206471536310399833408101826085771590426660096260358446913026726523147235285964050612442
|
2414305847180113424493347605124610616815903438922572297056695033379502214004195011529949862458977347727089575376090545344239576473816002849550460563439610
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.010077377,
1.5536498551,
0.0372023728
],
[
0.0107255212,
0.0137135775,
0.0628614303
],
[
0.8194090558,
-0.5098189466,
1.2653957703
],
[
-1.3894640789,
-0.5447378661,
0.0490873185
],
[
-1.9160082977,
-1.3439455128,
-0.8817746373
],
[
-3.3619469651,
-1.703316652,
-0.619512023
],
[
-3.7101528944,
-3.1756334963,
-0.8642458072
],
[
-3.5428936035,
-1.2503582864,
0.8535753315
],
[
-2.4270726472,
-0.2109114268,
1.1099849211
],
[
1.0339344523,
1.9398910303,
-0.0043966939
],
[
-0.5334927812,
1.9350478142,
-0.8327020932
],
[
-0.4622869504,
1.9651096892,
0.9359588875
],
[
0.50943375,
-0.3365372687,
-0.8502380554
],
[
0.3841146353,
-0.1770667788,
2.2139295731
],
[
0.8490906585,
-1.6035009958,
1.2745668958
],
[
1.8496992543,
-0.1403483189,
1.2277608729
],
[
-1.3874457491,
-1.687605229,
-1.7666824363
],
[
-4.0061847042,
-1.095572878,
-1.2755482201
],
[
-3.0859672611,
-3.8313576561,
-0.2467937997
],
[
-4.7583258943,
-3.378986783,
-0.6188246066
],
[
-3.5546237551,
-3.4544718352,
-1.9121857652
],
[
-4.5452647213,
-0.8655993667,
1.0616058316
],
[
-3.386459024,
-2.1165386205,
1.5073239347
],
[
-2.0348057094,
-0.2593496951,
2.1320758886
],
[
-2.7940191678,
0.8165071063,
0.9737054893
]
] |
[
false,
false,
false
] |
C9H16
|
C9H16
|
A16B9
|
[
"C",
"H"
] |
[
0.36,
0.64
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25
| 2
| 0
|
[
0,
0,
0
] |
[
"gdb9_nature_2014",
"C9H16"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
|
data/MD/3453/MD_9429954880211746897223453.json
| null |
{"dipole-moment": 0.2331, "electronic-spatial-extent": 1570.3182, "enthalpy": -352.377386, "heat-capacity": 38.936, "homo-energy": -0.2243, "homo-lumo-gap": 0.2579, "internal-energy-298K": -352.378331, "isotropic-polarizability": 96.2, "lumo-energy": 0.0336, "zpve": 0.228652, "hash": "9429954880211746897223453541634265260539729379595733108473868942925019947744193211765021071892485423589242350883971957804691448740996148054988767737751395", "id": "MD_9429954880211746897223453"}
|
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001001209484425909303343
|
10010012094844259093033439451168528462016579273227987748376853652528955090509015195049816693506005248989369167569856399475245407913950874414414610724296121
| 2025-04-16T21:43:16
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,490.700477
|
[
[
-0.014048559277011262,
0.3932171646832657,
0.0052287840893697575
],
[
0.032519817210238895,
-0.2269685553889145,
-0.007833193259637957
],
[
-0.020733760185327153,
0.5563222582213873,
0.015126530096732092
],
[
0.05126240136647644,
-0.9277393118983717,
-0.03378209253456621
],
[
-0.20662132007235112,
0.23551540795547324,
0.05088928999533523
],
[
-0.34836419482696623,
-0.09350320045712313,
0.28190960921115865
],
[
-0.011604931586759001,
0.15588921854293805,
-0.35124509602968224
],
[
0.3007484384048632,
0.10854592950235781,
0.09233755105351386
],
[
0.10422764057657705,
0.011286859876550162,
0.00612735231587364
],
[
-0.0032120592119345075,
-0.04412371891583821,
-0.0056744497346046755
],
[
0.002671118606528145,
-0.04700130581206397,
0.006260722645962194
],
[
0.005169455776619981,
-0.0395274180755727,
-0.0004356300117774059
],
[
0.08396874739425587,
0.04006234517876523,
-0.008074764412058358
],
[
0.008676479473007282,
-0.05310014798559237,
-0.05956554367404593
],
[
0.0015054196834682729,
-0.059776430610546556,
-0.0009110957219105323
],
[
-0.0008964699490562552,
0.06652024568194446,
0.050269741195876586
],
[
-0.03412053211417305,
-0.06574248943688224,
-0.05024890116905856
],
[
0.016219168803980142,
-0.010954934650090611,
0.0431448247411309
],
[
0.02416326444708868,
-0.008873086552898956,
-0.030957782345124675
]
] |
[] | null | null | null | null | null | -89.760446
| 0.929768
| 0.228054
| null |
CO_3315263626761394037765214
|
3315263626761394037765214271697842902996895092406928964424634607449056256810275953501892447310887581429627689206435676240419855073224960847192293680510856
|
11288238163371605673450772525939763628926143787489102017732794377955431866197238230157176419125912860328185453902638777179351099156337967489823954057365338
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0653745134,
1.4436666872,
0.0636517548
],
[
-0.0058731949,
-0.0087317813,
0.0177515324
],
[
0.0606037625,
-1.2143115297,
-0.0238734375
],
[
0.0697190611,
-2.6275093259,
-0.0718584345
],
[
1.1411564765,
-3.4300611093,
-0.2192678221
],
[
0.7812822615,
-4.8685804657,
-0.1382110595
],
[
0.1952767209,
-5.3140376591,
1.191883045
],
[
-0.7259272946,
-4.8923131422,
0.0797855582
],
[
-1.2148499837,
-3.4468723115,
0.0546462535
],
[
0.5701714225,
1.8452939154,
0.8613900718
],
[
0.2727974223,
1.8865596029,
-0.8804067807
],
[
-1.0871227806,
1.7949614973,
0.2457703814
],
[
2.1576237756,
-3.0766922047,
-0.3445190425
],
[
1.2976631548,
-5.597266461,
-0.753170354
],
[
0.2331987588,
-6.3737201287,
1.4231117171
],
[
0.3285217264,
-4.6570312318,
2.0456752148
],
[
-1.3376353902,
-5.6546938555,
-0.3875608135
],
[
-1.778569963,
-3.1725760782,
0.9541911694
],
[
-1.8771477324,
-3.2559651682,
-0.7991066637
]
] |
[
false,
false,
false
] |
C9H10
|
C9H10
|
A10B9
|
[
"C",
"H"
] |
[
0.47368421052631576,
0.5263157894736842
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 2
| 0
|
[
0,
0,
0
] |
[
"gdb9_nature_2014",
"C9H10"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
|
data/MD/5163/MD_1402257595964176782555163.json
| null |
{"dipole-moment": 0.2439, "electronic-spatial-extent": 1610.8992, "enthalpy": -348.730602, "heat-capacity": 32.436, "homo-energy": -0.2053, "homo-lumo-gap": 0.1972, "internal-energy-298K": -348.731546, "isotropic-polarizability": 96.95, "lumo-energy": -0.0081, "zpve": 0.159533, "hash": "1402257595964176782555163450502517773917906124487387279156440783300547935129324218563063783650487341473618305708440682839049280051894877789413277293424082", "id": "MD_1402257595964176782555163"}
|
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001092851850964188044992
|
10010928518509641880449922857996617438885029466592535607618141926550021805289910700115498555117793743531455244917813094165137294977253285333646216963007763
| 2025-04-16T16:44:56
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,948.962188
|
[
[
-0.006504295813720626,
0.025673219865406733,
0.047945100620749075
],
[
0.01839313783743618,
-0.16286999333862381,
0.020705295140134743
],
[
0.0027666530938721947,
0.16146880695647894,
0.07416482022839119
],
[
-0.18343681512557608,
-0.14683165193049555,
0.2998478938226328
],
[
0.053945532013610714,
-0.021581201713093922,
-0.08783473604543952
],
[
0.012137569122414331,
0.15504345106056538,
0.008635895943529861
],
[
0.13250597558581106,
0.032401123509428975,
0.005661841455130626
],
[
0.08522576038992542,
0.020548439169298424,
-0.2301978272636324
],
[
-0.1703542637561034,
-0.06755859353640112,
0.02266076877662137
],
[
0.011621150055297272,
-0.03527759264418239,
-0.01837847020701929
],
[
-0.00695430590371575,
0.006608287328484576,
-0.0443545797258588
],
[
-0.01714226021427948,
-0.03659723982587288,
-0.007474969862471129
],
[
-0.01953560308787703,
0.04423005872213998,
-0.044453022079674755
],
[
-0.0001681680028431521,
0.01736388716371263,
-0.03178879385396917
],
[
0.021816579643176008,
-0.00756117998638966,
-0.016558535472034557
],
[
0.010404428203231675,
0.02891300529027369,
-0.007528312492345371
],
[
0.016354311189922702,
-0.00976674129804821,
0.0012483755282162153
],
[
0.029783553889530308,
-0.007166194027862639,
-0.003197290434311651
]
] |
[] | null | null | null | null | null | -81.333345
| 0.380943
| 0.108165
| null |
CO_1065392397728435367097711
|
10653923977284353670977119195283928165947434241575823054286731045411549623906259286918747306720401921338980300312694269660548501778468474181696067893742990
|
3247581765290017543668990101303407790529047912928410032205157004024206839402740693894153291414349747354026969838805973055035317882712717594172520077655678
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1221654315,
1.5101596836,
0.061884817
],
[
-0.0518380034,
0.0178919203,
-0.0469804498
],
[
-0.1324926222,
-0.6566040414,
-1.2031971186
],
[
-0.0645021267,
-2.1388947774,
-1.2984226119
],
[
0.5033716545,
-2.7164286979,
-2.1873936988
],
[
-0.6745401407,
-2.8733058834,
-0.3162817094
],
[
-1.6629848545,
-2.2544955114,
0.5166697911
],
[
-1.0255075271,
-1.4337516747,
1.6502899687
],
[
0.1488090351,
-0.6708897024,
1.2025631722
],
[
0.8130505609,
1.9040849019,
0.4752481087
],
[
-0.3179217356,
1.9845816285,
-0.902227932
],
[
-0.9129153368,
1.7979219339,
0.7654210269
],
[
-0.162265299,
-0.1395520185,
-2.1563888197
],
[
-2.3137224795,
-1.6240801016,
-0.0965641679
],
[
-2.2636841769,
-3.0747628758,
0.9181304212
],
[
-1.781566259,
-0.7568942852,
2.0666853625
],
[
-0.6923311864,
-2.0873908831,
2.4615817592
],
[
0.9000022489,
-1.3417163557,
1.0744596305
]
] |
[
false,
false,
false
] |
C6H9NO2
|
C6H9NO2
|
A9B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.5,
0.05555555555555555,
0.1111111111111111
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H9NO2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001024295177263653244464
|
10010242951772636532444641132315960675822544617233244344716580764436343463585952093924557694188745856479958952846370581331814735476007426463017385619023486
| 2025-04-16T18:14:38
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,445.471941
|
[
[
0.03614828568802546,
-0.2007378752190941,
0.0195005182742998
],
[
0.000032002009233089726,
0.05891913193531714,
-0.14620364774912314
],
[
0.08407128021924268,
-0.03660216143191411,
0.18362303211970177
],
[
-0.3639290987141316,
0.25826353572783606,
0.0997447193778642
],
[
0.16304667678435505,
-0.10276609486923724,
-0.11510115784509023
],
[
-0.5975262885778355,
0.4288806251764607,
-0.29534846495767636
],
[
0.2395564017389625,
-0.11733762037379165,
-0.1573082502335577
],
[
0.29224978420458697,
-0.21016844089688322,
0.22026068629645135
],
[
-0.09837705339574945,
0.0677294207800218,
-0.06136352807694002
],
[
0.03678471506655823,
-0.003993189927305418,
-0.003297435167080698
],
[
0.0000241948538970775,
-0.0010918743696428197,
-0.02060000542386503
],
[
-0.014702627864373945,
-0.0004809820123802577,
0.024786667793274354
],
[
0.05965860296019057,
-0.019242130614700866,
-0.005902429417628255
],
[
-0.013561619401093766,
0.016345101394862664,
0.10453019927758601
],
[
0.1739380647638442,
-0.12399554470372975,
0.13458274040598253
]
] |
[] | null | null | null | null | null | -74.167733
| 0.792595
| 0.227786
| null |
CO_2048749194288015861719651
|
2048749194288015861719651259728465747513544558946561003356315914103274588109446432497366378502435509062808506367767795040721489414321283680723283483190893
|
10008769234408937361399713735623164961419369744614585513769331067131924019649820118068640990469765162940493490109867896509411355153961881199406867579857395
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0536150718,
1.5554475569,
-0.0549950993
],
[
0.0253464817,
0.0310349101,
0.0106749676
],
[
0.7811976737,
-0.4689013244,
-1.1007912197
],
[
1.8370975697,
-1.2249317391,
-0.6691026218
],
[
2.6123410253,
-1.7492691747,
-1.4114803321
],
[
1.7928210994,
-1.2368000122,
0.8328512733
],
[
0.7348716074,
-0.5091346099,
1.2164590721
],
[
2.7470159895,
-1.9233564869,
1.6130186195
],
[
3.5702353661,
-2.5154314121,
2.2607627196
],
[
0.9458820209,
1.9932343013,
0.0106672947
],
[
-0.5132356868,
1.8646027597,
-0.9967887007
],
[
-0.6611383959,
1.937300788,
0.7711224089
],
[
-0.9870626932,
-0.3910503961,
-0.0642815083
],
[
0.4122396611,
-0.3119569557,
2.2300107123
],
[
4.2994038428,
-3.041086765,
2.8265798039
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"C7H6O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001092898615530759660484
|
10010928986155307596604845509222712550971133559612808097060213731062792600832335713319432296752317537875915866437174850205470236312645810580744894239314337
| 2025-04-16T18:22:53
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,913.068712
|
[
[
0.001014589213954712,
-0.09845914882870356,
-0.045054648386135876
],
[
-0.10282401668560795,
0.11552633729875074,
0.1846500629542111
],
[
0.050776448588558815,
-0.0640271786566646,
-0.12023148693081552
],
[
0.001875640671640386,
-0.13207720301521256,
-0.05334776344204479
],
[
-0.1338792711529867,
0.012824520219064892,
-0.16084079074234284
],
[
0.1277762349956664,
0.06472330026191594,
0.09350172495233004
],
[
0.3597934466753215,
0.20775174093770565,
-0.0667604862883789
],
[
-0.22727221519064605,
-0.12094656168155508,
0.0597744472099968
],
[
0.016363332985905463,
-0.013254082786880091,
0.001985947690418189
],
[
-0.007078125921815992,
-0.013447131665417375,
-0.010214728803878465
],
[
-0.010967305668147105,
-0.007224401545238109,
0.03391187324441738
],
[
-0.03131669798615868,
0.0416326893357006,
0.036824685696418
],
[
0.03660684737062187,
-0.006138216564520248,
0.0009203195551948872
],
[
0.005651843462626225,
0.004988955425114788,
0.02591191313042035
],
[
-0.025856894963912025,
0.002576920835818113,
0.02231820982664198
],
[
-0.00017755294146370155,
0.015929515910525396,
-0.026350621884198594
],
[
-0.0690879320915324,
-0.011775010485037304,
0.02299747995770917
]
] |
[] | null | null | null | null | null | -74.852953
| 0.420796
| 0.120313
| null |
CO_3356874926437959562145104
|
3356874926437959562145104778052478080175265124983535593754429463346186548650831519291781931026421305062589841268447951445354549012822683758504101400706067
|
1749807112905155227111051058757622117808155252136550873625074404290024433596165393549162731858332794413254017089548177575898646920146989449791025512975229
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1308650151,
1.399323481,
-0.2325186009
],
[
-0.2216484299,
-0.1177214123,
-0.2343786271
],
[
0.2860545207,
-0.8041903074,
-1.1042964674
],
[
-0.9125767146,
-0.66914682,
0.8079664792
],
[
-1.121385182,
-2.1030547588,
0.8958299773
],
[
-2.2570326273,
-2.6049763434,
-0.0217022826
],
[
-2.3507153001,
-4.1123001679,
-0.0152277277
],
[
-3.3253560471,
-4.7418546293,
0.3074845162
],
[
0.9120140725,
1.6862766405,
-0.3844543689
],
[
-0.703720484,
1.789944788,
-1.0787391262
],
[
-0.5005314181,
1.8606043554,
0.6869281023
],
[
-1.3887378426,
-0.0690036777,
1.4598247437
],
[
-0.1843858885,
-2.5905441756,
0.6111333665
],
[
-1.3339305307,
-2.355412951,
1.9386866191
],
[
-3.2236902057,
-2.1855344207,
0.270071286
],
[
-2.0147614813,
-2.2841500597,
-1.0426932945
],
[
-1.4164961863,
-4.6296271212,
-0.3369378949
]
] |
[
false,
false,
false
] |
C5H9NO2
|
C5H9NO2
|
A9B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.29411764705882354,
0.5294117647058824,
0.058823529411764705,
0.11764705882352941
] |
[
8,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H9NO2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001075225403348683829162
|
10010752254033486838291622941949376476405799023415666537219183355191529245262848461620364372840793794010145584638674962265441265037387656942060670312087569
| 2025-04-16T16:06:22
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,706.771911
|
[
[
0.00267207413137882,
-0.037969886292295654,
0.06753673267870722
],
[
-0.011876219140374452,
-0.09121737912035116,
-0.2111463245765502
],
[
0.013185747333436679,
-0.14298072284872415,
0.38987667345945565
],
[
-0.001706042209734911,
0.3147207581424986,
-0.16348032642948468
],
[
0.005766127052696269,
-0.47115610989117784,
0.10339299450460854
],
[
-0.00466640233318108,
0.38946454045270285,
-0.008775402057507788
],
[
0.0024547123338784192,
0.43820308670540414,
0.11941053980036404
],
[
0.02605239086435595,
-0.03441600547140177,
-0.12207734327271022
],
[
-0.004441019773077973,
-0.30648984589288986,
-0.1677816932785832
],
[
0.011110937014613229,
-0.029492458349983337,
-0.023862221102974784
],
[
-0.0010729524887714012,
0.0027672754551501906,
-0.03379461956717425
],
[
-0.013394174083981504,
-0.03444502623487322,
-0.018372937449710688
],
[
-0.0016696392428898826,
-0.006279485426958034,
-0.04885234220730911
],
[
0.0014630056826686357,
0.04759118598142789,
0.008539726290813112
],
[
-0.007440940024022325,
-0.07148772339518723,
0.03983379985300366
],
[
-0.017699661897536644,
0.03909288942162824,
0.05937930924783947
]
] |
[] | null | null | null | null | null | -69.408804
| 0.482402
| 0.203181
| null |
CO_5290502612991779652393235
|
5290502612991779652393235129299660881429910250881272206833922645315703687447594632596451352244507002988415520424196947821167302394452498299220800441303616
|
5762299074856333041914959915864103568746360816196568901454036360917582499208005393856576836424532061289775603271715381663262125809579721918738582085446774
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0583184407,
1.4278421311,
0.0704742147
],
[
0.0537235332,
-0.0237245914,
0.0185379141
],
[
0.00113773,
-0.6013174908,
-1.1594800748
],
[
-0.0043426064,
-1.913535943,
-1.1988677887
],
[
0.045854007,
-2.7503957414,
-0.0335682828
],
[
0.0304525069,
-4.0395862783,
0.0718471132
],
[
0.118175722,
-1.9551302063,
1.2020831124
],
[
0.2078476191,
-2.652973706,
2.3532879907
],
[
0.1106678987,
-0.6459968951,
1.2188606416
],
[
0.9749955645,
1.783650621,
0.5498841058
],
[
0.0021973584,
1.79406711,
-0.9527708354
],
[
-0.7999185759,
1.7843949977,
0.647453085
],
[
-0.0528512066,
-2.3523496978,
-2.1905698534
],
[
-0.0282639055,
-4.4805336112,
-0.847329675
],
[
0.0721643136,
-3.6492275841,
2.2671821104
],
[
0.1040702003,
-2.1864896344,
3.2368727823
]
] |
[
false,
false,
false
] |
C4H7N5
|
C4H7N5
|
A7B5C4
|
[
"C",
"H",
"N"
] |
[
0.25,
0.4375,
0.3125
] |
[
7,
6,
7,
7,
7,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"C4H7N5"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001030966563170062559795
|
10010309665631700625597950305349546316257820649009154150641937519138802160013158282401564659277021886243104807332463601426250220477391142540417548421321179
| 2025-04-16T16:55:35
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,901.848153
|
[
[
0.03826517874669235,
-0.043325153702886476,
0.06372169136609068
],
[
-0.3584875425038596,
-0.3450884051619625,
-0.23318423086428752
],
[
0.31571269043373884,
-0.3371027586374504,
0.4828692457455471
],
[
-0.10686175570936068,
0.3208980086839266,
0.19943652298043305
],
[
0.2521779379761737,
0.3762594108566281,
-0.22328665691516164
],
[
-0.1657284404786799,
0.060845741337104554,
-0.09097699926295903
],
[
-0.3100400998125477,
-0.11761323247182735,
-0.1151459674457294
],
[
0.12018005180251999,
0.06949876483989677,
0.0690512612671399
],
[
0.34720130334308125,
0.0076507303335201894,
-0.0818110385840566
],
[
0.010891005193621713,
-0.02578347479363057,
-0.010731379270297431
],
[
-0.03879835390005911,
-0.005536400304943291,
-0.02283649093823045
],
[
-0.009560022068663191,
-0.006692196829121481,
0.021893170446692194
],
[
-0.030540123882996786,
0.03955998135666808,
-0.035181618189632315
],
[
0.014996282525933808,
-0.0016668969040519472,
0.02838158337228438
],
[
0.021566163638105713,
-0.03199661413265472,
-0.06742663402214527
],
[
-0.09288928895603549,
0.0252093401640539,
0.01712964319305402
]
] |
[] | null | null | null | null | null | -73.890309
| 0.668188
| 0.226982
| null |
CO_3054682262654603288333859
|
3054682262654603288333859466929125579955347043033723791785737440657766080714269097583817192493213977719520220608443020839218045328896174381438001605024299
|
786460086525310742624471339351994256788266721783219280145180604667027792676637036574755652698114706513871427357155578169903127912146666052598452092141059
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0532871592,
1.4923223498,
-0.0544376378
],
[
-0.0650572153,
0.0029998946,
0.147186375
],
[
-0.8504298081,
-0.8057143186,
-0.9834683884
],
[
-0.7012234892,
-2.3462446552,
-0.9652399203
],
[
-0.749496863,
-2.0985647476,
0.4896092676
],
[
0.4207582756,
-2.1073504316,
1.167022148
],
[
0.923008817,
-0.6893677525,
1.0801933729
],
[
1.9693141782,
-0.2297053371,
1.464823775
],
[
-1.3872901326,
-0.7178181973,
0.3842152217
],
[
0.9901802572,
1.7288725529,
-0.5676805169
],
[
-0.7749587494,
1.8946571813,
-0.6446836661
],
[
0.0708520986,
2.0085135755,
0.9103816977
],
[
-1.1295177643,
-0.3127890538,
-1.910538872
],
[
-1.6183878416,
-2.6479715875,
-1.3103129297
],
[
1.1470753468,
-2.9098886133,
1.099923991
],
[
-2.284346319,
-0.3033547697,
0.8257598922
]
] |
[
false,
false,
false
] |
C7H7NO
|
C7H7NO
|
A7B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4375,
0.4375,
0.0625,
0.0625
] |
[
6,
7,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 16
| 4
| 0
|
[
0,
0,
0
] |
[
"C7H7NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001067641365933509905032
|
10010676413659335099050326717075708742498366417966351551620500876175908176668697277749292896384879135860523347820324096419014403322964087529357348294352459
| 2025-04-16T16:08:59
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,577.490305
|
[
[
-0.015294080366283285,
-0.2024106342902164,
0.025970267200687028
],
[
0.09541490856662078,
0.051507211749169064,
-0.04856314815295901
],
[
0.009891030285400317,
0.09085284495000065,
0.13977855734534197
],
[
0.30233972224458266,
-0.12345251739084084,
-0.054756949400900715
],
[
0.057081701047693154,
-0.03399917860694287,
0.04239841893628964
],
[
-0.0875392722012932,
0.05632660326800746,
-0.007213519555978354
],
[
-0.03577482207572469,
-0.21443931363744403,
-0.17238782432114821
],
[
0.02727765952677058,
0.4068143494885757,
-0.009744276488176325
],
[
-0.44800579054029277,
-0.15869557785440103,
0.08081370419898029
],
[
0.04289239098557004,
-0.02410254264774282,
-0.005586672728879829
],
[
-0.024099052477783184,
0.0004048507678776606,
-0.03007503812848241
],
[
-0.015609147330845825,
0.013692680828947893,
0.0525626960589057
],
[
-0.026823309671423358,
-0.006802549253584525,
0.009016247336029137
],
[
0.05633562480687988,
0.008117081430839461,
0.014812642445856204
],
[
-0.02131749032688911,
-0.040384249735588795,
0.020312681332984674
],
[
-0.017463110053084947,
0.02382507724698712,
-0.019101837280297858
],
[
0.027773337143172226,
0.02407081471812732,
-0.014582341005081424
],
[
-0.021542406026045104,
-0.019888825791863445,
0.010542176351001978
],
[
0.0002139885613213325,
0.004956766702356092,
-0.0013415975652032058
],
[
0.027472335965153347,
0.018816935837264334,
-0.00017842017462518252
],
[
0.0663298027709232,
0.12832824728633804,
-0.02862258466535728
],
[
0.015977199541916332,
-0.0056921951814251975,
0.05950200728785786
],
[
0.001242818962490552,
-0.006581742537543532,
-0.06342466043444979
]
] |
[] | null | null | null | null | null | -97.208276
| 0.482104
| 0.124863
| null |
CO_5176736798951806703563969
|
5176736798951806703563969095942097931024410838433231797243159901093752087780554066813957899216191772226904953534614357190514633896205150439715657988198457
|
6951056938829284077350287836575767286063202632920387637144106646874412870667694950585352813058240923794936873215363304029306768121040990958930642566878464
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4158968682,
1.568450032,
-0.1537065204
],
[
0.0202543017,
0.0982798006,
0.0807238954
],
[
0.19243329,
-0.7009618769,
-1.2174814186
],
[
0.8010810229,
-0.4790156764,
1.270364433
],
[
0.4195187191,
0.1069836393,
2.625177767
],
[
1.146114719,
-0.474040438,
3.842552717
],
[
0.8441726771,
0.2427283344,
5.030500385
],
[
1.4426875758,
-1.8048449192,
1.1957215519
],
[
2.2174914155,
-0.6104775657,
1.045075522
],
[
1.4864247463,
1.6409301518,
-0.3707900135
],
[
-0.1329678011,
1.9807287412,
-1.0057977705
],
[
0.2015882615,
2.2022787203,
0.7109248732
],
[
-1.0418414358,
0.0696007054,
0.3601793013
],
[
1.2517410392,
-0.7901305206,
-1.4794007369
],
[
-0.2328475663,
-1.705824877,
-1.1423114899
],
[
-0.3138677454,
-0.1908449156,
-2.0424036574
],
[
0.6210015307,
1.1861509779,
2.6006366036
],
[
-0.6623640253,
0.0016552111,
2.769379468
],
[
0.8163480157,
-1.4994505818,
4.0360256446
],
[
2.2274323543,
-0.5015093326,
3.6480906097
],
[
1.2201123876,
1.124551641,
4.9441451745
],
[
1.6365484525,
-2.3705254339,
2.1047496284
],
[
1.3502286666,
-2.4125695874,
0.2998028524
]
] |
[
false,
false,
false
] |
C7H14O2
|
C7H14O2
|
A14B7C2
|
[
"C",
"H",
"O"
] |
[
0.30434782608695654,
0.6086956521739131,
0.08695652173913043
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23
| 3
| 0
|
[
0,
0,
0
] |
[
"C7H14O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001060423469146955297090
|
10010604234691469552970902246187472524418397690118912829839236119121354999014216587826480331715349912118056407900355074032622775421455749751776298029241742
| 2025-04-16T20:21:55
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,912.290033
|
[
[
0.026134728752356364,
-0.12604249521509042,
-0.027315660691460783
],
[
-0.3146788910668046,
0.029296576578347968,
0.032626087391061834
],
[
0.16822430815542178,
-0.07600384370885505,
-0.011406166117023268
],
[
0.09595434014004631,
0.002611477390500123,
-0.005802641759693084
],
[
-0.1852127978257345,
-0.041581114339382594,
0.17786866349397676
],
[
-0.05036018556706556,
0.06756992310333285,
-0.36387060487868655
],
[
0.09048786947547038,
0.16993410443316462,
0.1257714543331308
],
[
0.19825824447141255,
0.07285815279918739,
-0.060939416402502604
],
[
0.05904462234784476,
0.024235012885969017,
0.008257974243700615
],
[
-0.07783256868625442,
0.03308564445061091,
-0.012557819976632517
],
[
-0.03953892098629257,
0.011712150144765282,
0.05039142159318726
],
[
0.001694531431438774,
-0.03347228692164216,
-0.0007879848141154681
],
[
0.06857527871381044,
-0.04605577535434836,
-0.03255651739663171
],
[
0.037377114505833045,
-0.05390972842237969,
0.011417032731084964
],
[
-0.033556453429770386,
0.0681952824421065,
0.029662815338800462
],
[
0.01551577694119528,
-0.02610276716086801,
-0.01549953034478631
],
[
-0.05829258824349425,
-0.07196659818268021,
0.08925037778770832
]
] |
[] | null | null | null | null | null | -74.074274
| 0.373502
| 0.144825
| null |
CO_1888019627738438830152714
|
1888019627738438830152714541660170157687939822185474794196512928274924395985430143200445928464829893924066768051858650707191338322225181377932895654345040
|
10689718699664441304432801421381716841324227550665147872013867253337770621148267250554042350879298112080915681602438414923430571666987253620791774584341365
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1196153464,
1.1688483257,
0.4722152782
],
[
0.0944068516,
-0.1326391364,
0.1129419247
],
[
1.2040743617,
-0.6287610889,
0.1041904956
],
[
-1.164706546,
-0.899169606,
-0.2924792812
],
[
-1.0342032961,
-2.3787366938,
-0.0137102744
],
[
-1.5231936984,
-2.9577918563,
1.2999375489
],
[
-2.2496603418,
-3.2542227379,
0.0098678531
],
[
-3.4782675873,
-2.6301421206,
-0.245927305
],
[
0.6842079071,
1.753346306,
0.6347493268
],
[
-1.0220491265,
1.6031250607,
0.392300361
],
[
-2.0539275239,
-0.489090365,
0.194063901
],
[
-1.3047199586,
-0.7339866824,
-1.3701939741
],
[
-0.1273191512,
-2.8135395912,
-0.4185962531
],
[
-0.946555425,
-3.7426772366,
1.7767007118
],
[
-2.0178235152,
-2.2757420032,
1.9848333335
],
[
-2.1565153105,
-4.2562342522,
-0.4089771612
],
[
-4.1413261534,
-3.043013682,
0.3167813044
]
] |
[
false,
false,
false
] |
C5H9NO2
|
C5H9NO2
|
A9B5C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.29411764705882354,
0.5294117647058824,
0.058823529411764705,
0.11764705882352941
] |
[
8,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H9NO2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001020992261854265017767
|
10010209922618542650177671900279035551935162089748099020542800488228380507011683356257904974053326582235550996075341207190150899337159819770293128049547670
| 2025-04-17T17:45:49
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,533.856523
|
[
[
0.14315729044053827,
-0.3238330414338701,
-0.020458879720462023
],
[
-0.4235261851983515,
0.0718584286763872,
0.008005760008944166
],
[
0.037096994852240335,
0.015046098270492516,
0.004779710806592887
],
[
-0.0647699133887142,
-0.03629845200788778,
-0.271380482855187
],
[
0.0034468210028087165,
0.07522295704261454,
0.06155624502603422
],
[
-0.15903666171096387,
0.25882200159077173,
0.04010071185150831
],
[
0.2696714143539597,
0.1625966675685351,
-0.11355774285904739
],
[
0.2016472245447621,
-0.2530840076024027,
0.006062592290177096
],
[
-0.02855489692427094,
-0.012177300536817993,
0.23868320310347835
],
[
0.013733872218680386,
-0.01403084864293016,
0.03922591897767818
],
[
0.008974776004563402,
-0.010900822694670628,
-0.0385555149365746
],
[
0.03209879070556072,
-0.024573891610028816,
-0.023184205670344606
],
[
-0.05066580172133961,
0.04385161333997949,
0.03255206409135548
],
[
-0.017267549103726156,
0.012681259882812825,
-0.04512335500405955
],
[
0.028889854561448887,
-0.006233766529906492,
0.06045691533083843
],
[
-0.028744690323162795,
-0.012427953546195507,
-0.05006549557360689
],
[
0.026866494746119015,
0.012679467618086453,
0.04358920858849945
],
[
0.00845296204269961,
0.033323934669462665,
0.06370478466460647
],
[
-0.0012705299544911424,
-0.023241925089459253,
-0.049425768189379216
],
[
-0.049889711294140764,
0.0464642220159556,
-0.021730402377958345
],
[
0.03144158413797591,
-0.027412955818959948,
0.02573860883440586
]
] |
[] | null | null | null | null | null | -93.245493
| 0.429654
| 0.14721
| null |
CO_2006985428818133099147558
|
2006985428818133099147558848577283058442380203116010168358590325542213064799276473941210731431667881758634350058429814968522518460373051032951357206643488
|
50519527177721664217841274984881898613486543929304522012299820610389695084876132995663812023631305607823626261002762207996700200035072064227699106195803
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1577919825,
1.5558849154,
0.0608278939
],
[
1.2679549791,
0.6459444705,
0.0090570337
],
[
-0.039152336,
0.1067605922,
0.0133541853
],
[
-0.6090649818,
-0.8201330232,
1.0874722655
],
[
-1.5426682382,
-1.4110923384,
-0.0159182897
],
[
-1.9215197059,
-2.910802826,
0.017351783
],
[
-3.3079786324,
-2.5154800144,
0.5952560184
],
[
-3.0527764962,
-1.0650199849,
0.1035433077
],
[
-0.652517532,
-0.7433763422,
-1.0993908927
],
[
0.0378379429,
2.0906067232,
1.0027145705
],
[
0.0047243154,
2.1550716395,
-0.8363723613
],
[
0.1416874899,
-1.5437931554,
1.4225043498
],
[
-1.0790124464,
-0.3626522108,
1.9626162196
],
[
-2.0045439905,
-3.3265152775,
-0.9923214415
],
[
-1.2863879844,
-3.5722442409,
0.6135759104
],
[
-4.185827085,
-3.0331408742,
0.2025556685
],
[
-3.327903139,
-2.5794422294,
1.686603723
],
[
-3.3307186101,
-0.2418167693,
0.7680492707
],
[
-3.5013634226,
-0.8850116495,
-0.8789235916
],
[
-1.1592628965,
-0.227826209,
-1.9202566284
],
[
0.0817701068,
-1.4414491958,
-1.5161043649
]
] |
[
false,
false,
false
] |
C8H12O
|
C8H12O
|
A12B8C
|
[
"C",
"H",
"O"
] |
[
0.38095238095238093,
0.5714285714285714,
0.047619047619047616
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"C8H12O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001073751753313889404348
|
10010737517533138894043484414164774167080724131748492916503068083958076830024975169548188791667372505052697806557656515740709394625143460380050879698004346
| 2025-04-16T20:28:32
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,511.161901
|
[
[
0.2693914053606553,
-0.18933354142458744,
-0.11914097252058105
],
[
-0.14149571314932685,
-0.27881139470195154,
0.061879620253976565
],
[
-0.0027191937655379078,
-0.15542217026523314,
-0.0997060741003616
],
[
-0.1417306193847875,
-0.0343396590255484,
-0.01083209144557682
],
[
-0.08721263506594705,
0.1644958753848996,
-0.04164565073050936
],
[
-0.26888851765053867,
0.1812225352538644,
0.06945191620003124
],
[
0.1555559170048528,
0.139056526628743,
-0.2620996427587231
],
[
0.41587973559765035,
0.03337541139821046,
0.1740865547243194
],
[
-0.17504267447688887,
0.09152714354419945,
0.38305980166894654
],
[
0.012311713243628536,
-0.022857666236925908,
0.05772633322294612
],
[
-0.0008940337257837095,
0.011047684272547242,
-0.032597532202985814
],
[
0.009632636763685738,
0.04227944740205123,
-0.0543116171763488
],
[
0.009469192854724121,
-0.004223627739402123,
-0.013179489267871766
],
[
-0.018364841199513496,
-0.04405282264345369,
0.01728162527752737
],
[
0.0029254824379551787,
0.01590305102947661,
-0.007978700431689476
],
[
-0.010698479277506738,
0.03541536362335048,
-0.007333219998017777
],
[
-0.027473396648131223,
0.008977418790279449,
-0.022609843035322447
],
[
-0.0011779602064251945,
-0.01918951622414076,
-0.023702816243116927
],
[
-0.0009923456218154502,
-0.007902051778347815,
-0.07539164785361381
]
] |
[] | null | null | null | null | null | -85.368782
| 0.45208
| 0.167042
| null |
CO_2489221624326689792125106
|
2489221624326689792125106054737074811514071122269948774058422349530380905554774169321296762097190011759253589163719748850291743612800506913322203868535651
|
4048007125836040325378388158294489159690468438835311806058876328422035954967691613672803403190241390250105842809744794339532235990867898795652637579488435
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0592462493,
1.4418172663,
0.325992587
],
[
1.4721906522,
1.5360695929,
0.0264978128
],
[
2.3967607507,
1.5348139487,
1.2606710365
],
[
3.4612241493,
0.6105703032,
1.1122947812
],
[
3.0116859586,
-0.7315534458,
1.1623422865
],
[
1.8040426401,
-0.9917215765,
0.2615618059
],
[
0.5137114261,
-0.8942756553,
0.9360914343
],
[
-0.0204559524,
-0.0314060427,
-0.1035076639
],
[
1.4039533255,
0.1392163573,
-0.6880313599
],
[
-0.3853884109,
1.6373775682,
1.3512961639
],
[
-0.6573180829,
2.0473926528,
-0.3618156852
],
[
1.7443942785,
2.3465139992,
-0.651630604
],
[
2.8637564612,
2.5133527949,
1.4032113075
],
[
1.8194466268,
1.2993814577,
2.1678084096
],
[
3.8626068457,
-1.3405738281,
0.8426810578
],
[
2.7445930801,
-1.0206675826,
2.192688241
],
[
1.8892193117,
-1.9743120801,
-0.2214477993
],
[
-0.8748682476,
-0.4836248067,
-0.6149331846
],
[
1.6691930065,
0.0933110365,
-1.7420731871
]
] |
[
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
] |
[
"C7H10O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001115799065387751700032
|
10011157990653877517000326107119785296238567928255864265464448640231837439526164271136228224963262718854785057297824921844678096694616795843624454357675694
| 2025-04-16T17:50:00
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,970.559047
|
[
[
0.1414310498485385,
-0.3066893698895372,
-0.00037358378567156224
],
[
-0.33010438998719793,
-0.0217297132194152,
-0.006215925180930846
],
[
0.1203125714059306,
0.18674958702701064,
0.0886869749949555
],
[
0.04766717926052448,
-0.12279680602270081,
-0.10775673364714031
],
[
-0.07688150567691848,
0.08057760522867347,
-0.101901942660906
],
[
0.032396175832399725,
0.133442843019306,
0.03482617806326882
],
[
-0.1518396493584305,
0.34584481739252715,
0.10427212873787485
],
[
0.5344262056706787,
-0.11028482223685487,
0.0876953193030142
],
[
-0.36122777972191294,
-0.238542621342701,
0.0324572104321797
],
[
-0.014936581043243153,
0.017955525402128303,
0.07379096596264674
],
[
-0.017993455450099716,
0.01686053716921282,
-0.07243704098529992
],
[
0.01991127136988224,
-0.0008344264997420345,
-0.07506168689869505
],
[
0.017745427228714767,
-0.007144146868019662,
0.07894484080151623
],
[
0.021762324374455043,
0.005366532391406261,
0.014683928589630961
],
[
-0.015839972351107724,
-0.018005367114830893,
-0.03136749445238094
],
[
0.014800275078766472,
0.014915880575915213,
0.006019415340168037
],
[
0.00668499923096876,
0.040589234087274315,
-0.0025553450106420876
],
[
0.0173975851755625,
-0.01753688719535614,
-0.06357730756051683
],
[
-0.004399731658437282,
0.0028918103942491913,
-0.00565517910927425
],
[
0.021861921359365443,
0.01050791223361551,
-0.06695041976098151
]
] |
[] | null | null | null | null | null | -88.112293
| 0.552689
| 0.166927
| null |
CO_1303476420824644003210869
|
13034764208246440032108691580490225299691424191149005260160937064226132880690489721525774949461287410883073575775488469491392068753452806287558402494103068
|
10939176543093947909298069216793399692716779324311353963946463382958909355493142597751977407757952517688023603137575378074767900849259885398915785252323626
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0306645017,
1.5163613638,
-0.008198157
],
[
1.3138384559,
0.719849339,
-0.0098372871
],
[
-0.0176650056,
0.0111485283,
-0.00898081
],
[
-0.460964266,
-0.7142950085,
1.2485272754
],
[
-0.0464400335,
-2.0710191311,
1.2152827895
],
[
-0.7353718206,
-2.8270919434,
0.2328648933
],
[
-0.7761785575,
-2.1611758841,
-1.1384659736
],
[
-1.8331473382,
-1.1457803728,
-1.3280417251
],
[
-0.4238617713,
-0.7198796679,
-1.2519586345
],
[
-0.2507396058,
2.0345889443,
0.9032984677
],
[
-0.2536288001,
2.0376088005,
-0.9164757845
],
[
1.9029371234,
0.7037878122,
-0.9215455193
],
[
1.9063228531,
0.6912548165,
0.8985209479
],
[
0.0018459609,
-0.2690996953,
2.1343882301
],
[
-1.5546247283,
-0.6489775355,
1.3552705576
],
[
-0.202726941,
-3.7808975424,
0.1701322103
],
[
-1.767832415,
-3.0287263506,
0.5605967238
],
[
-0.5447189958,
-2.8078572176,
-1.9813725604
],
[
-2.1495978924,
-1.1405756079,
-2.2939355373
],
[
0.0543860663,
-0.3843819275,
-2.1708442969
]
] |
[
false,
false,
false
] |
C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35,
0.55,
0.05,
0.05
] |
[
6,
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"C7H11NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001105421360469242472831
|
1001105421360469242472831976655466272714069176928165936771351244612668588473065103217005007977610771500389562488124446452853782392669036440553015451143345
| 2025-04-16T18:45:26
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,938.211064
|
[
[
0.05222797578598944,
0.005498200393963785,
0.0022744283664315424
],
[
0.07435675257958574,
-0.11886957811191017,
-0.015757383317731636
],
[
0.05922245996187187,
0.03518158229702949,
-0.03682435962909058
],
[
0.264397271322008,
-0.14589428040647692,
-0.19933177417288706
],
[
0.24024425061348237,
0.324762008175289,
0.3546566020537414
],
[
-0.0015030351907952201,
-0.014075302042910607,
0.32201915701929923
],
[
-0.27167678374774146,
0.013874947836990045,
-0.07960719374099753
],
[
-0.13823980011871417,
-0.1284854657313253,
-0.04961353741002211
],
[
-0.19505393014269082,
0.25630366781860625,
-0.3694482935039588
],
[
-0.009489919804416616,
-0.024816492952141302,
0.012116915963388111
],
[
-0.01098516594044344,
-0.027496986624253116,
-0.020597429229725864
],
[
-0.04002156639969907,
0.0012537456889486754,
0.002944148751153157
],
[
-0.03382465277972464,
-0.019190046539918664,
0.0366971381955185
],
[
-0.030508938456189096,
-0.07968415565757189,
-0.022783411177963175
],
[
0.024072317887992512,
-0.034491063743052455,
0.0005870950987882281
],
[
-0.03649351375181925,
0.04931415289037049,
0.0077962290723527046
],
[
0.03509734796319477,
-0.0194046788540979,
0.006310773646477841
],
[
0.010020606335424467,
-0.07733844283357137,
0.05271864329897239
]
] |
[] | null | null | null | null | null | -83.008764
| 0.537558
| 0.16378
| null |
CO_2256831268555105134152113
|
2256831268555105134152113513174556262972636766556100405893830205251408309790042067658604790319754690658181916004692903397512469983276137693764180113546089
|
5352449043837165481455766547407473068920570285027497580259258056891831283303411579873399766514667794830068049221525757188653368496505615560465494995490879
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0435431057,
1.5234554366,
0.1528273634
],
[
-0.0248749676,
0.0369463632,
-0.019067821
],
[
-1.1236139175,
-0.6035320486,
0.0073794987
],
[
-1.0698323219,
-2.0374477321,
-0.0199581913
],
[
-0.602974667,
-2.8628599426,
-1.2019798675
],
[
0.4541583102,
-2.0904719974,
-1.9890935717
],
[
1.2237388307,
-1.855114369,
-0.6489960724
],
[
1.2196089572,
-0.4981085485,
-0.1923002728
],
[
0.2363848355,
-2.7683862427,
0.0793224226
],
[
0.6866215064,
1.7719274094,
1.0036790567
],
[
0.4851487381,
1.9937070756,
-0.7316881064
],
[
-0.9575610903,
1.9181932661,
0.3214995718
],
[
-1.8981637736,
-2.4901638702,
0.515760927
],
[
-1.1807301761,
-3.70476108,
-1.5631008375
],
[
1.02380279,
-2.7242351163,
-2.6730003268
],
[
0.1280499474,
-1.1911309322,
-2.519338189
],
[
2.26838343,
-2.1612697935,
-0.6502597902
],
[
0.4731142728,
-3.5020869479,
0.8381100164
]
] |
[
false,
false,
false
] |
C7H9NO
|
C7H9NO
|
A9B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3888888888888889,
0.5,
0.05555555555555555,
0.05555555555555555
] |
[
6,
8,
6,
6,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"C7H9NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001192923945572230425394
|
10011929239455722304253946181613275388754567536092084693692599532359477097026504816500648776116417189040392781038726468665883264216073477730380962682667818
| 2025-04-16T22:04:30
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -8,898.585203
|
[
[
0.01581573270859021,
-0.14286284321065834,
-0.0353640665633051
],
[
-0.008856058032537811,
0.11229348865931225,
0.007564343677645336
],
[
0.012268383467236086,
0.0381272505188431,
-0.009941102009009
],
[
0.0015535503268884262,
-0.09624289337259634,
-0.008845878160182109
],
[
-0.01839504621319004,
-0.06335872063226798,
0.04694038089555311
],
[
-0.14467565609219518,
0.08756662575850546,
-0.06299067392335866
],
[
0.11676014984045661,
0.08937848887446313,
0.09948617518949303
],
[
0.011379927133115211,
-0.025793911159256923,
0.004682103392880286
],
[
-0.006729493357226341,
-0.024688906987535623,
-0.012022641316687777
],
[
0.0017454421060720399,
-0.02210768649557774,
0.0027759445471747736
],
[
0.020240101347857413,
0.0075580229285806405,
-0.03198169401988842
],
[
0.005298498888340804,
0.011703879162384113,
-0.0220667854862581
],
[
-0.036670287700388604,
-0.009634291320116442,
0.018357028542016304
],
[
0.003916851760404849,
-0.01140415392011595,
-0.035708895386169996
],
[
0.007803074583612057,
0.03267569863005972,
0.016518250036280064
],
[
-0.018546130828326464,
0.03130247752203721,
0.004877020949335639
],
[
0.027278781607696565,
-0.01083415115647413,
-0.021445091101050116
],
[
0.00831931896996721,
-0.011487046189421672,
0.04641074517448625
]
] |
[] | null | null | null | null | null | -74.964617
| 0.180463
| 0.067777
| null |
CO_4297479877965648215719035
|
4297479877965648215719035151328039217812246376176156105409828579818507155818055859880030994946247315012767725460579532757076506165711137013314681872297649
|
11533219803314173700177573076367918485415654026450184183917727905402415802387508468662381307669273153665246091212636086300395451309182254181245470395326530
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0049149341,
1.3752151727,
-0.0184233348
],
[
-0.0115404608,
-0.0451191498,
0.0352252789
],
[
0.5803054606,
-0.6729176693,
-1.0018727347
],
[
0.6237364912,
-1.9277792241,
-1.055245392
],
[
1.2792060644,
-2.5361304671,
-2.2057929728
],
[
2.4678637858,
-3.3731290778,
-1.7182269234
],
[
0.2611115853,
-3.3975714883,
-2.9624649062
],
[
1.029593346,
1.7671749927,
-0.0187781497
],
[
-0.5249868088,
1.7518874223,
-0.9021178673
],
[
-0.508394127,
1.7228828469,
0.8788838385
],
[
1.0021871486,
0.0042684639,
-1.7626392631
],
[
1.6608837362,
-1.7625287778,
-2.8979149485
],
[
2.1267017823,
-4.1443494653,
-1.0207545039
],
[
2.9693601845,
-3.8609030467,
-2.5604541134
],
[
3.1981831589,
-2.7466487583,
-1.1975671889
],
[
-0.5728110427,
-2.7884353538,
-3.3236546072
],
[
0.7303576502,
-3.8856382065,
-3.8229128568
],
[
-0.1460745089,
-4.1695794137,
-2.3022801846
]
] |
[
false,
false,
false
] |
C5H11NO
|
C5H11NO
|
A11B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
0.05555555555555555
] |
[
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H11NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001182913732605362799452
|
10011829137326053627994525231802612631982629165190740377484579813270922468640328829674889984732347274741797397485164054446279543276778486048625228320460135
| 2025-04-16T21:51:46
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,868.822552
|
[
[
0.002458439559567339,
-0.14734206145489795,
0.0016898174677044554
],
[
0.01290500115337854,
0.0615180604388307,
0.024452020796803708
],
[
-0.10287594366597519,
0.2834905511475889,
0.06295370587941838
],
[
0.13342371046222573,
0.04941277347307097,
-0.058734231911751686
],
[
0.09613117126995427,
-0.0971520649321784,
-0.04470018162808034
],
[
-0.12824554347890818,
-0.05106554715213032,
0.014784613254104456
],
[
-0.047593119759682896,
0.014782599925911664,
0.007740049589881215
],
[
-0.12169618265114117,
-0.04066091351774062,
0.06806237737888099
],
[
0.013637891542060193,
0.002564748512628857,
0.05673356326623304
],
[
0.009815560997167376,
-0.023328968919351524,
-0.02443487981638183
],
[
0.003763138757731166,
-0.02024805176507234,
0.004564379717943957
],
[
-0.006837393154777436,
0.0062872809094848174,
-0.02974894750686528
],
[
-0.005944980921035291,
-0.03378815241948455,
-0.024248735018838313
],
[
0.05796386794878818,
0.006692014949270183,
-0.01084888697255198
],
[
0.07474186400999144,
-0.016157665800591043,
-0.039206607934603024
]
] |
[] | null | null | null | null | null | -70.277792
| 0.30808
| 0.099218
| null |
CO_6016678284547651683508620
|
6016678284547651683508620657559159631461971770946734454889923629542864930474244116371710147102594290548763336024776368178862917230279662205350153136483797
|
13267318215584086422404606271639091883377977017479342946421155833161888453139959172512501200796250426886423072569774612153198498103692792337008797425498585
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0051987927,
-1.1442226315,
-0.0403339088
],
[
-0.0172521535,
0.0095404731,
-0.0034960419
],
[
-0.0161953292,
1.484083174,
-0.0102876578
],
[
-0.7416942948,
1.9096391827,
1.1254651992
],
[
-0.5612817401,
3.2945994062,
1.4032333832
],
[
0.8884366676,
3.5945192822,
1.782378803
],
[
1.8158760545,
2.9606660426,
0.7811655001
],
[
1.4055709017,
2.010481879,
-0.0526645578
],
[
-0.5415756936,
1.7951620049,
-0.9332763042
],
[
-0.853202492,
3.8960575337,
0.5278002352
],
[
-1.2520654981,
3.5217728167,
2.2182739418
],
[
1.045659409,
4.6795496476,
1.8159482701
],
[
1.1048429932,
3.2185167796,
2.7910135364
],
[
2.8442804739,
3.3085752532,
0.7419688768
],
[
2.0581583285,
1.569349886,
-0.7987533453
]
] |
[
false,
false,
false
] |
C6H7NO
|
C6H7NO
|
A7B6CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.4666666666666667,
0.06666666666666667,
0.06666666666666667
] |
[
6,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H7NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001122189618779109948572
|
10011221896187791099485723210623431629595952895270266388483133509787179178538372374942892652345395730488679660947577151384618159425355765384753700376493697
| 2025-04-17T17:45:49
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,373.171246
|
[
[
-0.006426861996836559,
0.02117992436750251,
-0.005182538836039477
],
[
-0.05171766185520976,
-0.64680201427169,
0.09021831767372955
],
[
-0.1919949290734056,
0.024989009719198298,
0.34061515475714116
],
[
-0.16417261595945234,
0.6274787637520699,
0.021253908740704083
],
[
-0.24198941360057424,
0.034774713264440586,
-0.44514843503929896
],
[
0.5953219785193355,
0.027374353016084787,
0.32417624783909615
],
[
0.09507293690806963,
0.013128241315900454,
-0.1262164660953606
],
[
0.0060725383978158035,
0.04020519814940181,
-0.0771263155968125
],
[
-0.07344164722199382,
-0.01408833208617893,
-0.10123486285075155
],
[
0.020424845254027178,
-0.0218122069162789,
0.006080099652826989
],
[
-0.012954941493605808,
-0.014743951151708524,
-0.019287800609366607
],
[
-0.02200373807250601,
-0.028874109073083715,
0.023191787339916423
],
[
-0.040674787654240235,
-0.002312375023730627,
-0.052199620321222
],
[
0.05036967921193594,
0.005130187315086335,
0.011255000100754644
],
[
0.02795929322172952,
-0.046380582686859184,
0.01203946666846185
],
[
-0.0019236940791157694,
-0.01980366380393842,
-0.0021722152838579154
],
[
0.02038264342067636,
0.01864690327026848,
-0.0023264129395139258
]
] |
[] | null | null | null | null | null | -76.133222
| 0.678416
| 0.211698
| null |
CO_1296799084992635058030219
|
12967990849926350580302195993077905489803859244227701844672051654859252321358552053793662523962703414938090943552840999157768611099827083231535513011332365
|
8023526895565302852425052524594032552299787181684308086044592765257140963922214119196777960674093705758718972004994954935878863500734053446729077693150380
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.031073729,
1.4788157477,
0.1216263915
],
[
0.018664568,
-0.0032247288,
-0.0587852495
],
[
0.7053027539,
-0.9187397006,
-1.1011804109
],
[
0.1071277465,
-1.8121580462,
-0.0009241411
],
[
0.6115242909,
-0.8640313549,
1.012367302
],
[
-1.2300784372,
-0.9673998557,
-0.0254631519
],
[
-2.0460780547,
-0.852068616,
1.1530827923
],
[
-2.0624209173,
-1.058706773,
-1.2223267925
],
[
-2.7137586479,
-1.1525857975,
-2.1727515554
],
[
1.0544901536,
1.8375334804,
0.2628132526
],
[
-0.3917772269,
1.96400715,
-0.7631914579
],
[
-0.5697502936,
1.7601240019,
0.9909488719
],
[
0.2874456366,
-0.9678652976,
-2.1078635262
],
[
1.7933240904,
-0.8658664462,
-1.0865486649
],
[
0.23646898,
-2.8764044353,
0.1948175773
],
[
-2.7208353036,
-1.6072179078,
1.2115859628
],
[
-1.4299147278,
-0.8972183103,
1.9600288898
]
] |
[
false,
false,
false
] |
C6H8N2O
|
C6H8N2O
|
A8B6C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.35294117647058826,
0.47058823529411764,
0.11764705882352941,
0.058823529411764705
] |
[
6,
7,
6,
7,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H8N2O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001151283670181123943914
|
10011512836701811239439148427716261392324057305834200876200880643129786950419755872955051944101808897045981933400722878388531808194495873915109839590075018
| 2025-04-16T16:29:31
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,971.426597
|
[
[
0.12398732411497432,
0.007018301848917397,
0.08002848990299552
],
[
-0.022367344023123473,
-0.14953281028017662,
0.0773767828696837
],
[
-0.13397744359237249,
-0.031196229658391392,
-0.01696636496599257
],
[
-0.10739046357064894,
-0.12755432707605868,
-0.18145725775827934
],
[
0.11521168731573025,
0.0481542634781843,
-0.12760908026465528
],
[
0.14391861399273073,
0.15207402625513253,
-0.318334469875426
],
[
0.22271559238867858,
-0.08929373389219912,
0.2570699837336043
],
[
-0.23971500246053518,
0.15593179570595656,
0.1824949925074301
],
[
-0.10942476667034254,
0.12770022166196365,
0.051052978776180334
],
[
0.03792353948038288,
-0.01586122241748873,
0.025225200477894883
],
[
0.03579614788681052,
-0.00944819419082912,
0.006266279057421656
],
[
0.014823470339101379,
0.004543888641273205,
-0.008725948684255866
],
[
0.028892016499415567,
-0.019851662909710955,
0.004817206595207723
],
[
-0.021795412572011282,
0.041780103186577766,
-0.01449135469672739
],
[
0.0076547604866063395,
-0.022424730638619907,
-0.015417874519083778
],
[
-0.023593750038818015,
0.01216358611725876,
-0.02550726799938898
],
[
-0.015300090680328955,
-0.04261286397130055,
-0.004064212286598442
],
[
-0.01767491039976331,
-0.033404116533034114,
-0.00609761272332633
],
[
-0.020021129525436412,
0.017944313386041962,
-0.024234301461670823
],
[
-0.005629367751276116,
-0.012850855773614948,
0.03160932852583037
]
] |
[] | null | null | null | null | null | -88.979842
| 0.38102
| 0.126834
| null |
CO_4989831323605916272249394
|
4989831323605916272249394710702103246933145981118028322240006550315691396237039654099798577838940194916426934229757266037552362257221655019561910914099898
|
11419600175902907663836227235269279603954104659268814239367333361262023153765915031278445597882831736730838249559366455912791734890063878710167411892629459
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0567022284,
1.5617098551,
-0.1557278131
],
[
1.3481830312,
2.1372516454,
-0.0274084318
],
[
2.2325329938,
1.4554521866,
0.8565757185
],
[
1.696954209,
1.3444543952,
2.2927213639
],
[
0.5619251216,
0.2908282757,
2.4538108981
],
[
0.2637800459,
-0.5753859386,
1.3062283294
],
[
-0.0058932665,
0.0528862363,
0.0097449924
],
[
1.2487767471,
-0.7247316071,
0.2333662672
],
[
2.5413627273,
0.0613273704,
0.3031206293
],
[
-0.639926498,
2.0336882774,
0.558627378
],
[
-0.2951674466,
1.8245291627,
-1.1595282921
],
[
3.1349949029,
2.0736223363,
0.8595940393
],
[
2.5426383209,
1.0725846721,
2.9339866796
],
[
1.3574883154,
2.3306800611,
2.6237211661
],
[
0.7986738537,
-0.3745172968,
3.2903096784
],
[
-0.3774994799,
0.7874260826,
2.7197984148
],
[
-0.8326669438,
-0.4054758131,
-0.5311684401
],
[
1.3253998025,
-1.7353210272,
-0.1647657576
],
[
2.9838239994,
0.1458647186,
-0.6952212127
],
[
3.2688439059,
-0.4496453926,
0.9463090425
]
] |
[
false,
false,
false
] |
C7H11NO
|
C7H11NO
|
A11B7CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35,
0.55,
0.05,
0.05
] |
[
6,
6,
6,
6,
7,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"C7H11NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001147336701149938688964
|
10011473367011499386889642486084002713142143272159900607357952338278472195350095545278593087587671332431515393945426400180821541021887490345740760219744120
| 2025-04-16T21:13:40
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,831.448138
|
[
[
0.2721532974396018,
-0.25340832729945134,
0.061325264762551776
],
[
-0.4307291611222715,
0.03134847281269936,
-0.028007702881285707
],
[
0.0007012767188992314,
-0.05914848098798734,
0.008515552211431137
],
[
-0.05281231862148078,
-0.04023815918018613,
-0.48671723425641195
],
[
0.5441291686417132,
0.025723078701657666,
-0.009202008576374224
],
[
-0.032292288961542306,
-0.047863297265136065,
0.5036853262839499
],
[
0.18793976959029635,
0.2511718145828124,
0.33044965733745096
],
[
-0.5749481980004547,
-0.03931295077480675,
0.015176993862180273
],
[
0.17006912206917243,
0.26956587606341764,
-0.3595861649399446
],
[
-0.004106329633493034,
-0.0011209872300364308,
0.04037836859377565
],
[
-0.010241737113332263,
-0.000874749833559974,
-0.06496850222364947
],
[
-0.0062814266099907,
-0.03286845841373582,
0.0013998736281941094
],
[
-0.009508575576090842,
0.03679862365584279,
0.05391766485279237
],
[
0.011038256962143408,
-0.010285645747933954,
-0.0051692252000711475
],
[
-0.017304917982679413,
0.029823649732123435,
-0.05736900739796036
],
[
-0.0193121266923789,
-0.07909075940152654,
-0.027482702705300854
],
[
-0.011566523982050518,
0.010156117828964601,
0.0021096650700725183
],
[
-0.010597569950022125,
-0.08176773662700244,
0.026247094247901868
]
] |
[] | null | null | null | null | null | -77.756479
| 0.57649
| 0.244545
| null |
CO_8862899316777805186164538
|
8862899316777805186164538422473815196435670837476682483677734028122403877597151307898295855229483734808825307351102652885670984270436790191327317629120311
|
5182535711857002664173712989363355709925128694575202620121778048401331968736091335396313260936582151219337990143601607119708655036640849182872284052609097
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0311924077,
1.4935335351,
-0.0363696179
],
[
1.2723581559,
0.7981938192,
0.0788783349
],
[
0.0681493099,
0.0263097876,
0.0174099291
],
[
-0.515042334,
-0.9753082889,
1.0189474718
],
[
-1.6612473029,
-1.0686319518,
0.0286901571
],
[
-0.546920669,
-0.9620347172,
-0.9941125101
],
[
0.2583497746,
-2.2635415506,
-0.7574033057
],
[
1.5466149297,
-2.0670679049,
-0.0535802962
],
[
0.2972179428,
-2.2649597028,
0.7248755054
],
[
-0.3200862326,
2.0662904092,
0.8406314351
],
[
-0.3127460078,
1.945557171,
-0.9849661424
],
[
1.7842032488,
0.7684411024,
-0.7979947719
],
[
-0.7550615225,
-0.7271259292,
2.0519056318
],
[
-2.06727949,
-2.007418964,
0.0268887184
],
[
-0.8206695877,
-0.6869442125,
-2.013263246
],
[
0.0905414069,
-3.1461260509,
-1.3646160499
],
[
2.0606834303,
-2.9477229186,
-0.0628290094
],
[
0.1745425054,
-3.1546250029,
1.3322644558
]
] |
[
false,
false,
false
] |
C6H9N3
|
C2H3N
|
A3B2C
|
[
"C",
"H",
"N"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
6,
7,
6,
7,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"C6H9N3"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001135347380626082380134
|
10011353473806260823801344071079000169366238699371459831535386261963789018901278979029645751750675058801745839536817303230073121221723246348834943975532889
| 2025-04-16T16:41:55
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -9,835.12521
|
[
[
0.01912170722982022,
-0.2473109807881663,
0.012590725523006453
],
[
0.10352340863148211,
0.5662666991680566,
0.028114646896875792
],
[
0.10905148612060062,
-0.06928840055728604,
-0.008521179585343186
],
[
0.15705912312259906,
-0.06630815402925604,
0.0006007963542982854
],
[
-0.09093878258838567,
-0.22841326905961148,
0.028951131050632448
],
[
-0.39800235152862723,
-0.043748452857241785,
-0.30292156365362044
],
[
-0.02162525962595637,
-0.009589958196350919,
0.030875528326515682
],
[
0.015042598176073936,
-0.004825342080442108,
-0.005642958500763995
],
[
-0.04269298094022332,
-0.03506092612445112,
0.004170601972305291
],
[
-0.05071832293511414,
0.07500800452322355,
-0.005223353661974668
],
[
0.051429633847653006,
0.09654129701631821,
0.0009241605779182778
],
[
0.00467276735664554,
0.00684647547453316,
0.018047381051948565
],
[
0.14416988879774353,
-0.03960826297527721,
0.19797726822902625
]
] |
[] | null | null | null | null | null | -63.824905
| 0.576338
| 0.188724
| null |
CO_6086023764046713897195440
|
6086023764046713897195440605737993544810074662423976269315897988736839022904776417101283230967383424148164087261162851407081734509378451708507450915763922
|
5792928228564095695677568608157934069718952889037186917893211933183426069969087506362563569541059292927390302025744564392533543847257292774626060247217318
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0367494572,
-0.0056806353,
0.0700505465
],
[
-0.0360133112,
1.1979121242,
0.0415234373
],
[
-1.1396658997,
2.0229387356,
-0.0575514091
],
[
-0.7845397682,
3.379385466,
-0.0281173901
],
[
0.5377058266,
3.5391808332,
0.0510255816
],
[
1.1899780042,
2.1689583528,
0.0782950565
],
[
2.0664284981,
1.926366035,
1.2138639974
],
[
2.7878059532,
1.7431379556,
2.1564526964
],
[
-2.0788859743,
1.6616528974,
-0.0722613111
],
[
-1.5610598529,
4.1292778537,
-0.0763290283
],
[
1.0765178879,
4.4718174995,
0.0961404806
],
[
1.7476211217,
1.9847067155,
-0.8523088226
],
[
3.4250676618,
1.5688390969,
2.9877135748
]
] |
[
false,
false,
false
] |
C6H5NO
|
C6H5NO
|
A6B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.46153846153846156,
0.38461538461538464,
0.07692307692307693,
0.07692307692307693
] |
[
6,
6,
6,
6,
6,
8,
6,
7,
1,
1,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"C6H5NO"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001118166970096413545496
|
10011181669700964135454960195251268935525520034605814033784368291243494506061272719580883385261016063114083725693448053562194094146608156525448018553560828
| 2025-04-16T21:12:08
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,351.678876
|
[
[
-0.02460268092277629,
-0.10477690548904815,
0.000513462863902094
],
[
-0.12335938086875142,
-0.07788110258152471,
0.00007879038243598008
],
[
0.09253753486628517,
0.07310102996926776,
-0.0001494409087618725
],
[
0.2406347183206624,
0.02833826686278524,
-0.0023226043126928025
],
[
-0.16463360692334222,
0.12467406386692911,
0.002323016717670868
],
[
0.08973737983290492,
0.07117737250266377,
-0.0017075923793694208
],
[
-0.03813634481994046,
0.047184924449139604,
0.0011367511789236884
],
[
-0.0955611318423786,
-0.0818747631750102,
0.0015146704104937164
],
[
0.024105700168350442,
-0.0476212449564339,
-0.0006850808760704807
],
[
0.02217721015872541,
0.004388441223698628,
-0.0003972072889811975
],
[
-0.008563687174304927,
-0.012988900163913759,
-0.01809993255332062
],
[
-0.00797326743319103,
-0.011916712424124124,
0.017566334402029975
],
[
-0.020250256177666442,
-0.008948857123022982,
-0.020571838420973484
],
[
-0.019240293149977522,
-0.00782414338720657,
0.02094351280244984
],
[
0.03401139335333747,
0.0037593985736813396,
-0.000045506883868928474
]
] |
[] | null | null | null | null | null | -69.458764
| 0.242309
| 0.089188
| null |
CO_9224238068491603538174222
|
9224238068491603538174222544205426469333642977001109924107596375110341407059909646754127982220077360649081641441623781911973494536407936454794530811266427
|
1843233994349657057242123650230343440196642970979753259614071458101128006399940367025089625551299771021823236050374829900605743668333089000004431726984331
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1766942397,
1.5086619693,
0.0141585405
],
[
-0.0038589202,
0.0033815662,
0.002757458
],
[
-1.3232501569,
-0.5840441653,
0.0129328667
],
[
-1.3824642286,
-1.9098329447,
0.0046577623
],
[
-0.3678680562,
-2.6738436984,
-0.0112093463
],
[
-2.8277304059,
-2.3765649048,
0.016483283
],
[
-3.785236509,
-1.6541565889,
0.0308015992
],
[
-2.9832002573,
-3.8485812544,
0.0083852872
],
[
-3.1386153061,
-4.9945441173,
0.0024690786
],
[
0.8056398019,
1.9897276335,
0.0070327022
],
[
-0.7330995161,
1.8448427186,
-0.8648286549
],
[
-0.7146667696,
1.8335022921,
0.9087481008
],
[
0.5270517379,
-0.3495443938,
-0.8873192281
],
[
0.5456443837,
-0.36074089,
0.8769027676
],
[
-0.634155088,
-3.6579360122,
-0.0150802367
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
6,
7,
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H6N2O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001126109577546910793772
|
10011261095775469107937729966724806277734192289379152603165897711275096161565029764587754847307767272388414981192115783330567667532146008864634468095339427
| 2025-04-16T18:57:59
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,475.323015
|
[
[
-0.022067287674165312,
-0.09681889344050085,
-0.03909671794878932
],
[
0.09194296181623444,
-0.12400324659809442,
0.01859937663044837
],
[
-0.23091217187244129,
0.06387064993586325,
0.23981873928180084
],
[
-0.08979864140968903,
0.14760490740771362,
-0.32091098802503676
],
[
0.04044948875784028,
0.0009345291692602009,
0.07673691762289415
],
[
0.2010092531212814,
-0.042056810626064554,
-0.08584935471766826
],
[
0.3138439501407034,
-0.08057256920853295,
0.10389639047043632
],
[
-0.2079648990840655,
0.08247755465408953,
-0.007885490838842723
],
[
0.038662383515992264,
0.00530532367650712,
0.019224022590885292
],
[
-0.005056157433355391,
-0.002262872542404634,
-0.048066818556168726
],
[
-0.01953976452150046,
-0.027444804281900704,
0.033819347359374655
],
[
-0.024165389721121526,
-0.08100544587715007,
-0.04560632031414542
],
[
0.054570840393115896,
0.06282835857450349,
-0.00023346333225810772
],
[
0.03474851814355576,
0.05549186530480506,
0.04494186246376985
],
[
-0.037154882112981964,
-0.07064842989963924,
0.005636964281825326
],
[
-0.017664012726773093,
0.0068352325023624295,
0.025085963044217507
],
[
-0.10404492352260372,
0.057053592151737414,
-0.0402473361165453
],
[
-0.026941571786824194,
0.011518691843729825,
0.009223995058178032
]
] |
[] | null | null | null | null | null | -78.942981
| 0.364465
| 0.139162
| null |
CO_4311800839772783646105745
|
4311800839772783646105745577656374238589624674769474991409956138974589318409944965995847399247194731533527521790710899464907512610004826114274313128144028
|
1573961235338346636099656698436135242637020670581362756738749962347213729730364264100948157833597438871238433576036235510895509233739165459409287152675061
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0654732522,
1.5233243972,
0.320214313
],
[
-0.0015688992,
0.0246890682,
0.0964707201
],
[
1.2617190131,
-0.5872010998,
-0.4676472169
],
[
0.8998404886,
-0.7992291487,
0.9816596721
],
[
-1.3247728087,
-0.6129270371,
-0.3190596342
],
[
-2.3319209513,
-0.3930074685,
0.6313609633
],
[
-1.7714695687,
-0.0995423411,
-1.6768599078
],
[
-2.8615596842,
0.391768447,
-1.8468426694
],
[
0.8953467927,
1.9063707409,
0.6756122025
],
[
-0.3166143655,
2.0627706596,
-0.6011191902
],
[
-0.8281075826,
1.7606942292,
1.0670815257
],
[
1.1780766723,
-1.4345609473,
-1.1410924564
],
[
2.0826351717,
0.0811827326,
-0.7030086849
],
[
1.4776985979,
-0.2753615189,
1.7350906774
],
[
0.5599515004,
-1.78291879,
1.2871112614
],
[
-1.1482112043,
-1.6974630608,
-0.4529323585
],
[
-3.0732327868,
-0.0044009561,
0.139906906
],
[
-1.0415078834,
-0.2047738162,
-2.5042518331
]
] |
[
false,
false,
false
] |
C6H10O2
|
C3H5O
|
A5B3C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"C6H10O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001133658171155804718805
|
10011336581711558047188055334184299728346811891141521551704900500222554280182850278025195524590765531931214282603261221673082625041885886227827667464087024
| 2025-04-16T16:45:12
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -10,533.689271
|
[
[
0.20298573112951251,
-0.2152856751475357,
0.1391147951841121
],
[
-0.3199303552702411,
-0.15525503738860053,
-0.05168591392241017
],
[
0.080500657041791,
0.32086453687774985,
-0.1064549222608422
],
[
-0.26792635914752044,
-0.22916705048580172,
0.3074581134917446
],
[
-0.3119730133540721,
0.1387590222541304,
-0.05313177019143794
],
[
0.13626121200596003,
0.293346877502663,
-0.05727576443219205
],
[
0.40612700706999466,
0.13808813695390093,
0.22310212188542847
],
[
0.23422725272753236,
-0.03469818103065882,
-0.15211115298757186
],
[
-0.17116939155406635,
-0.265311046956367,
-0.16347301390301203
],
[
-0.05003389023419934,
0.0404680386000563,
0.07390345785363313
],
[
0.00567437949206103,
-0.0033574883252881814,
-0.0662588212921735
],
[
0.04444053916720027,
-0.005601612947674365,
-0.04952003054620551
],
[
-0.004534198615528608,
0.033471695465026485,
0.09649966756199616
],
[
0.012593409754908578,
-0.04979553712615953,
-0.052105355856090954
],
[
0.01780774897425608,
-0.02109070769816533,
-0.06203114571049416
],
[
0.0024533853874371494,
0.01565194864265479,
0.05718428709451938
],
[
0.00277880510534495,
-0.006597334222506037,
-0.04306070363868791
],
[
-0.008495801149727885,
0.020453323566112895,
0.04595881503592803
],
[
-0.002653998606309644,
0.02256109352732486,
-0.031852732155033606
],
[
-0.006214866143459118,
-0.035389938445076194,
0.00030795878938448957
],
[
-0.020339535273393067,
0.012888304716726662,
-0.04624837089594218
]
] |
[] | null | null | null | null | null | -93.078241
| 0.48351
| 0.192952
| null |
CO_8354427156312687803030137
|
8354427156312687803030137127734984446639217630636540579243470993013366149987672069994401339903358171111440002173013367910673182042917466442632169486282342
|
11630023125510843181694169438060424206871940503036123706539844119726457121899048225763363864948232372852466879566625632475903995684972200492998518963695048
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1759800942,
1.2632798228,
-0.4215012828
],
[
1.2110952046,
1.0662144063,
0.1334257172
],
[
0.2428336582,
-0.0952760404,
0.0851071967
],
[
-0.3094882818,
-0.7004892451,
1.33909289
],
[
0.2898929888,
-2.0658429136,
1.8064392482
],
[
-1.143730584,
-2.6726167286,
1.9142925763
],
[
-1.7428667779,
-1.3070209879,
1.5169282596
],
[
-2.0004679978,
-0.4602163701,
2.654407224
],
[
-0.7183660337,
0.1931040602,
2.5300372843
],
[
-0.8833288802,
1.8405547968,
0.1639293526
],
[
-0.2883487614,
1.3885946685,
-1.4927554629
],
[
2.0518974976,
1.0673141602,
-0.5510354075
],
[
1.4309486528,
1.4996885128,
1.1036863353
],
[
0.4450225191,
-0.8295405569,
-0.691522502
],
[
0.9088948881,
-2.5428243391,
1.0422163231
],
[
0.8674719407,
-2.0243727791,
2.7340496772
],
[
-1.334460635,
-3.4622588326,
1.1820845425
],
[
-1.4580224631,
-3.0204655189,
2.9005180955
],
[
-2.5493373824,
-1.266723258,
0.7790491266
],
[
-0.1074516642,
0.0959314005,
3.43706352
],
[
-0.840624064,
1.2605049223,
2.3037519259
]
] |
[
false,
false,
false
] |
C8H12O
|
C8H12O
|
A12B8C
|
[
"C",
"H",
"O"
] |
[
0.38095238095238093,
0.5714285714285714,
0.047619047619047616
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"C8H12O"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001135395119265554216523
|
10011353951192655542165235291303989421040953076077618218449080436057623777711099923069066706052515707753550271011000533364185673732420009809808690691853919
| 2025-04-16T18:26:42
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,454.068543
|
[
[
-0.004635519062439612,
0.040150141519187305,
-0.004712341008147367
],
[
0.05499446571764276,
-0.6675078201872172,
0.10793997083532225
],
[
-0.15675595435018608,
-0.01456166259782026,
0.4083173403535491
],
[
-0.18417362490421135,
0.9286426919448034,
0.05939021561115902
],
[
-0.22873156563851968,
0.008434803162459682,
-0.5250024846813959
],
[
-0.10975449586600493,
-0.11039287907739888,
-0.22433711739178772
],
[
0.06861845674368292,
-0.013231101390922213,
0.11160042497012457
],
[
0.987890535073121,
-0.09065371890873049,
-0.014309736378061584
],
[
-0.4789895254484118,
-0.013752563060204366,
0.01893268063679282
],
[
0.014753134515826079,
-0.029495548661949273,
-0.0010041082653961962
],
[
-0.008455314859379335,
-0.009393162243206821,
-0.013930119344102428
],
[
-0.002989400478725183,
-0.018798403529973196,
0.012294801965580356
],
[
-0.03982487308500088,
0.001910861650851273,
-0.02707272896256724
],
[
0.03560687544488036,
0.011741839497953046,
0.013195523593987785
],
[
0.04603739880449844,
-0.00846180530126543,
0.07721406725145828
]
] |
[] | null | null | null | null | null | -70.337791
| 0.992144
| 0.320478
| null |
CO_1146693685718076429524152
|
11466936857180764295241524731405288913033409709693332293456684934925374961083254926815485000657506410819211575757659250083667104923193375805116062008281470
|
5140397273238507564984642821563592932729889608732141775554930217805970152240121867211883244281895283910642109477881015417985258694192042335192319221517849
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0804564698,
1.4696161844,
0.1004927162
],
[
-0.0468967765,
-0.0039151131,
-0.0899954763
],
[
0.5570326913,
-0.9473439534,
-1.1671552483
],
[
0.0230081063,
-1.8759957586,
-0.0458568012
],
[
0.5255571394,
-0.9151770464,
0.9531522596
],
[
0.2022474511,
-3.3356085153,
0.1566378328
],
[
0.6282846473,
-3.8353475915,
1.1650444367
],
[
-1.2703092079,
-0.9556528406,
-0.0232534698
],
[
-2.4427963522,
-0.9875449297,
0.1210693037
],
[
1.1322564006,
1.7685569794,
0.1190790138
],
[
-0.4178627029,
1.9951854957,
-0.719469733
],
[
-0.387880846,
1.7717034078,
1.0410955751
],
[
0.0935553611,
-0.9869349995,
-2.156051295
],
[
1.6477351525,
-0.9112642279,
-1.1969855475
],
[
-0.120662194,
-3.9421189713,
-0.7187132268
]
] |
[
false,
false,
false
] |
C6H6O3
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"C6H6O3"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001124732779322890188760
|
10011247327793228901887606258712350675116307611780262954424122056957590422773002114485339201878902710998495691116484142676212998730544380036820289994732722
| 2025-04-16T21:37:17
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,443.120314
|
[
[
0.03681013767372916,
-0.0356210953433591,
0.004345056425694389
],
[
-0.4450299144251669,
-0.016861565302022225,
-0.013151422692277247
],
[
0.3919127196643795,
0.14440212211415684,
0.006161167004393736
],
[
-0.2959599741740558,
-0.1422751830861969,
-0.04875884542221765
],
[
0.4716380982334111,
0.49393242528668113,
-0.28689304797407184
],
[
-0.21766492991741243,
0.15510968026614078,
0.34915341623895113
],
[
-0.3669063952610167,
-0.21240983634448066,
0.2540584644126746
],
[
0.3559702261172915,
-0.18156112046076525,
0.14541491669797008
],
[
-0.008009977544042791,
-0.21826557930744298,
-0.4593517914504244
],
[
0.02647121501332271,
-0.08332103138621742,
0.0149031958318274
],
[
0.004613679493481479,
-0.0024302450458698966,
0.021063836994163067
],
[
0.03836064689956986,
0.0040664019924813565,
0.006195070704511966
],
[
-0.04861272108251692,
0.0002662994588414721,
-0.03067684415506802
],
[
0.040318959754068816,
0.050484234670474686,
-0.003546949640470764
],
[
0.013900256647126507,
0.04441930252197877,
0.04211100377692848
]
] |
[] | null | null | null | null | null | -71.816105
| 0.740756
| 0.27931
| null |
CO_1020438781713791852615189
|
10204387817137918526151896737859445489816154222072342373762604423843265280729230745460001302749056339696273137097847443147049152470678468406847451951868450
|
11117111518213978245078052629032401112620606366960886619305668099883271335436518911711923030158101520285741324554745095705472876268744299310126128030573779
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1251109649,
-0.0520533324,
0.2299208573
],
[
-0.0392486342,
1.1487600785,
0.1061446838
],
[
1.1999733116,
1.8791020282,
0.0550715787
],
[
2.2189025518,
2.5271476972,
0.0051454638
],
[
3.4453305041,
3.2893747086,
-0.0608869946
],
[
4.1530769061,
3.4525732116,
-1.472210518
],
[
4.0243588908,
4.9704278739,
-1.3016109281
],
[
2.6286277586,
5.2596944751,
-1.1628833924
],
[
3.3409363836,
4.8353749778,
-0.0072260007
],
[
-0.9428450688,
1.7861802967,
0.0204695271
],
[
4.165652407,
2.9185228936,
0.6749478988
],
[
5.1795669775,
3.0826636969,
-1.4526105626
],
[
3.6184330935,
3.0360492922,
-2.3268123467
],
[
4.6600642133,
5.7579255943,
-1.6870623122
],
[
3.3110984899,
5.4696619879,
0.870635656
]
] |
[
false,
false,
false
] |
C7H6O2
|
C7H6O2
|
A7B6C2
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"C7H6O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001243398958073491593043
|
10012433989580734915930430761763273574545927671844950538960807423576247863516626670779343584978672921015526356084134302961156582222995566824697860414599020
| 2025-04-16T17:17:08
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -12,352.453905
|
[
[
-0.037385973602395525,
-0.19347967451480017,
0.0966537426788663
],
[
0.09919509466518965,
0.38514890999636864,
-0.10019806290335845
],
[
0.02211965688430953,
0.11104483288083038,
-0.1053188764384128
],
[
-0.08818163949160118,
-0.2319274714308308,
0.10756323749946346
],
[
0.2166547002663057,
0.24564292308237182,
0.07385242633714222
],
[
0.2048088153632624,
-0.2443414121037897,
-0.14193944357648886
],
[
-0.32971985371261264,
-0.20874361759026927,
-0.037459156511259424
],
[
-0.2684340672136283,
0.041104355004307674,
0.057098122479130216
],
[
0.04940508659394989,
0.19773559767775017,
0.07213428811456561
],
[
-0.000794951218654551,
-0.03568799092750191,
0.018527594972912693
],
[
0.014733474265493311,
0.019237506639583957,
-0.02479151684277892
],
[
0.007008933519624517,
0.0003450210385516851,
0.018489881308999593
],
[
0.0182463977699041,
0.05621371419297484,
0.02386386378090799
],
[
0.09578547084305217,
-0.013950793534754088,
-0.013648657625980725
],
[
-0.01676833771145199,
-0.11779181786555408,
-0.044139155974644975
]
] |
[] | null | null | null | null | null | -70.233793
| 0.410145
| 0.20055
| null |
CO_7763650668430037194965018
|
7763650668430037194965018606484793150896006212402413358596812849797051472843454956546866148560104640873869943278483466367520448447343172647461718835485611
|
11060186914231227447266467589900463042597530569293403224800245131029568264836699823759350539943404720568476294114148104701431482271717187908672131785383753
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0508296674,
0.1575397694,
0.6977235753
],
[
0.2301449904,
1.2114450518,
0.1662905673
],
[
0.7594382024,
2.2706081625,
0.8037009904
],
[
0.9272913074,
3.4937117811,
0.0650367981
],
[
2.3641409845,
3.9011854519,
0.0414728877
],
[
2.7136606268,
5.1058585026,
0.4895225892
],
[
4.0441597404,
5.1559515015,
0.3100096336
],
[
4.5531189113,
4.0205262832,
-0.2278922262
],
[
3.4855540866,
3.1733667426,
-0.4222186023
],
[
-0.0163037506,
1.4272127758,
-0.8930963746
],
[
0.5353285068,
3.3551943111,
-0.951507143
],
[
0.3393832975,
4.269977857,
0.5599695336
],
[
4.5412432768,
5.9859085186,
0.5857576914
],
[
5.6078779138,
3.9074034409,
-0.4221297698
],
[
3.5126194786,
2.1745969899,
-0.8260881507
]
] |
[
false,
false,
false
] |
C5H6N2O2
|
C5H6N2O2
|
A6B5C2D2
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.4,
0.13333333333333333,
0.13333333333333333
] |
[
6,
7,
6,
7,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1
] | 15
| 4
| 0
|
[
0,
0,
0
] |
[
"C5H6N2O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
PO_1001227837981996151893833
|
10012278379819961518938330478696009783205400616939075645882854033442688906276744798891302209691864742512494947521439548532294066746258673810942076926676600
| 2025-04-16T19:00:21
|
DS_d5ug96vla5xy_0
| 1
|
ORCA 5.0.2
|
DFT-ωB97X
| -11,477.333566
|
[
[
0.012220792858364516,
-0.40052886002106425,
-0.05699782250314063
],
[
-0.050757730544761334,
0.7835627053732056,
0.24122494378920684
],
[
0.3294876556717374,
-0.10079886979918048,
0.018022534217662846
],
[
0.2782748250236699,
-0.12472113377594933,
0.10385950171932348
],
[
0.09089227441402635,
-0.3940487626093633,
0.0752153718249201
],
[
-0.3200688314516372,
-0.10396536962531555,
-0.3411794969796376
],
[
0.08527924926415846,
0.22530485596041627,
-0.3636248084264354
],
[
-0.27300747875485804,
0.052475240646788435,
0.05472032624476441
],
[
-0.15135540477015955,
0.03651488013491602,
0.2063337961553181
],
[
0.01731456291127117,
0.03256791952010008,
-0.028090395838659386
],
[
-0.01565815950276211,
-0.022994859900546772,
0.052008005398447604
],
[
0.03526091034859896,
0.0065465633130511215,
-0.0486607215252632
],
[
-0.045601676747220946,
0.011498759776350414,
0.03907891655475981
],
[
0.02876436512594055,
0.006459126310033878,
0.031486321284922555
],
[
-0.023087446823583126,
0.034620426700030585,
0.029577687238017642
],
[
0.026632911446178385,
-0.07048221511259242,
-0.01875016634003003
],
[
-0.0021647645348689074,
0.030075599965987448,
0.0035562270041269595
]
] |
[] | null | null | null | null | null | -78.784902
| 0.821423
| 0.246532
| null |
CO_5901693823876594478341638
|
590169382387659447834163841287436434748994049941655190721590030153131642210077999793725618720187042889345226566367536456616683149101172703030822750359455
|
686384479642156493446339083138480299547119373798366888554470100170057332219724700237739752185717820113732594832355519498458680383412327435066813393812494
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0240931566,
-0.0319138567,
-0.2098426559
],
[
-0.0238590111,
1.1464221766,
-0.0512167272
],
[
-1.2036010988,
2.1782988632,
0.1811342323
],
[
-0.1529839274,
2.9733258833,
0.9761037522
],
[
0.5146015651,
4.3321799386,
1.3224346714
],
[
1.5077280701,
3.3358325138,
2.0416138415
],
[
0.2686256505,
2.4975768979,
2.4043459706
],
[
2.1206302265,
2.5288663835,
0.9943668489
],
[
0.9771193689,
2.3284896054,
0.173287609
],
[
-1.5105861333,
2.6396923225,
-0.7621686106
],
[
-2.0811900325,
1.8022239119,
0.7080910649
],
[
0.8977391934,
4.9343380373,
0.4955468224
],
[
-0.0206370763,
4.9503913871,
2.0452889621
],
[
2.268098671,
3.6555249913,
2.7513135709
],
[
-0.3601372758,
2.9339561946,
3.1830159737
],
[
0.4346090068,
1.4317858523,
2.5801079779
],
[
1.1279287561,
2.7971624474,
-0.8112338339
]
] |
[
false,
false,
false
] |
C7H8O2
|
C7H8O2
|
A8B7C2
|
[
"C",
"H",
"O"
] |
[
0.4117647058823529,
0.47058823529411764,
0.11764705882352941
] |
[
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"C7H8O2"
] | null |
data/MD/4232/MD_6200793390642958473294232.json
| null | null | null |
{"basis": "6-31G(d)", "hash": "6200793390642958473294232046356995887962665338176476322672733418437115575368599142831079228116355277666319302667748237984594080948108300964725824313343771", "id": "MD_6200793390642958473294232"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. QM9x. ColabFit, 2023. https://doi.org/10.60732/1edbb6e0
Cite this dataset
Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. QM9x. ColabFit, 2023. https://doi.org/10.60732/1edbb6e0This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_d5ug96vla5xy_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM9x
Description
Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.
Dataset authors
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther
Publication
https://doi.org/10.1038/s41597-022-01870-w
Original data link
https://doi.org/10.6084/m9.figshare.20449701.v2
License
CC-BY-4.0
Number of unique molecular configurations
133871
Number of atoms
2407494
Elements included
C, F, H, N, O
Properties included
energy, atomization energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 1