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_4971941801341434820910611
|
4971941801341434820910611932430784344721923703592901520118050625348300583704157240904748304753449530935480086383390929371106787434220177976912897580806537
| 2025-04-16T21:12:08
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,185.389255
|
[
[
0.7769359,
-3.72229581,
3.25404271
],
[
-0.32731323,
1.25687909,
-2.16780067
],
[
-0.33962961,
1.4076918,
0.23739276
],
[
-0.04536362,
0.23610015,
-0.43003941
],
[
-0.10704989,
0.86768011,
-0.88949389
],
[
1.47084593,
-0.52515057,
1.17134777
],
[
-0.96400982,
0.88866991,
-0.54353563
],
[
-0.46441566,
-0.40957468,
-0.63191364
]
] |
[] | null | null | null | null | null | -25.318405
| 5.004789
| 1.874435
| null |
CO_5044367777640422125353680
|
5044367777640422125353680358700047591369325484364036967804230593580856626585142847722957927772788729184524375117397416269766540570851194367146203309560613
|
5281261799435890065261463120234062253268347132981505520564228678743333965183935336064035084650178951239641440313242504404887373371677141424260223076917203
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.25105973,
-0.25444049,
0.64426236
],
[
0.28551636,
0.28971808,
-0.49050966
],
[
0.7376449,
-1.20342262,
1.03672009
],
[
1.2008859,
0.24116938,
-1.09851257
],
[
-0.66808305,
0.71824199,
-0.77140076
],
[
3.38570668,
-0.01102507,
-0.13295144
],
[
4.04225276,
-0.93182043,
0.07714887
],
[
3.61335277,
0.88684651,
0.50818345
]
] |
[
false,
false,
false
] |
C3H5
|
C3H5
|
A5B3
|
[
"C",
"H"
] |
[
0.375,
0.625
] |
[
6,
6,
1,
1,
1,
6,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7686"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4980439958990740866019386
|
4980439958990740866019386976061543751343883658868700112612081722712839235414942968680101903100513016018347140132729125059312407044673924318349580494501898
| 2025-04-17T17:56:16
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,204.001292
|
[
[
2.36275071,
7.85749923,
-0.1646915
],
[
-2.23262674,
-7.87430772,
0.14960836
],
[
-0.9064802,
-0.41413376,
-2.09661218
],
[
1.48393653,
0.84347893,
1.40867074
],
[
-0.29669975,
0.89477354,
-0.57617643
],
[
0.22850729,
-1.52440832,
0.80123014
],
[
-1.66441413,
0.25187984,
0.65908373
],
[
1.02502628,
-0.03478174,
-0.18111285
]
] |
[] | null | null | null | null | null | -27.154663
| 8.206705
| 3.327331
| null |
CO_1152708569988257606295249
|
11527085699882576062952491132752220266161886129037028686894976957414820633284091642566215382378247009091080336002176764136911250318620927001708258352631720
|
3209251798656913746254782332768081785873325157302198233972053504302814576821080277520338512444395478710632652505987927840749509946903171255724717020495218
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.16758122,
0.5752757,
-0.01161414
],
[
-0.16758122,
-0.5752757,
0.01161414
],
[
3.9008246,
-0.43156734,
-0.4973577
],
[
4.08387845,
0.41798175,
0.51320092
],
[
4.55272737,
-0.45883042,
-1.37637877
],
[
2.91027752,
-0.85672516,
-0.68916369
],
[
4.30276736,
0.02942727,
1.51299541
],
[
4.41650119,
1.44800986,
0.36376442
]
] |
[
false,
false,
false
] |
C4H4
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
1,
1,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8495"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4980191060060235608763521
|
4980191060060235608763521732348282442145261355185252139025941032994688447177738999574166128959709909837644450124134606074144412972735506808332246941063659
| 2025-04-16T18:01:36
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,307.562094
|
[
[
0.21438824,
-2.03925305,
0.4546141
],
[
0.43465297,
0.20379974,
-1.38930546
],
[
-0.2453943,
1.06202571,
-0.55672737
],
[
0.51410381,
0.72188602,
1.13915773
],
[
0.31313187,
-0.90228668,
0.50613089
],
[
-1.21992127,
0.94910477,
-0.15841916
],
[
-1.12384628,
-0.7070105,
-0.69597449
],
[
-1.25103867,
0.36536985,
1.5614326
],
[
0.72593042,
-0.14200618,
1.24975237
],
[
0.79604117,
0.71801613,
-0.31217274
],
[
-0.48942084,
0.05434254,
0.80047866
],
[
-0.01146862,
-0.17320371,
-1.08339025
],
[
-0.44796521,
0.19566143,
-0.1512536
],
[
1.79080671,
-0.30644606,
-1.36432328
]
] |
[] | null | null | null | null | null | -48.407828
| 2.272064
| 1.413902
| null |
CO_6150717355249109228979357
|
6150717355249109228979357070939149356358195258542871038353987657709772242253555658237524339594768232234337044219175605585805882347097432486382060082654369
|
3493419463038025736807972916562800049281332339034573152047265185344639500958537688744493964272046723847819485467280181926729009029719226696496166189041885
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.17661413,
0.7478541,
0.18057999
],
[
-1.10854671,
-0.00528428,
-0.00514845
],
[
0.84107227,
0.06577732,
0.84707796
],
[
-1.35276097,
-0.37334348,
-1.0786835
],
[
-1.34677634,
-0.81845397,
0.66319267
],
[
-1.8499747,
0.73526847,
0.21242784
],
[
4.51568973,
0.07395669,
0.59811966
],
[
4.46531932,
-0.6254026,
-0.7893696
],
[
5.05433937,
-0.65554497,
1.16405863
],
[
3.49445437,
0.1447699,
1.06093877
],
[
5.11054242,
0.98634986,
0.41037072
],
[
4.10992141,
0.1316096,
-1.46916157
],
[
3.8892487,
-1.55853145,
-0.77378216
],
[
5.46515434,
-0.93527164,
-0.84795239
]
] |
[
false,
false,
false
] |
C4H10
|
C2H5
|
A5B2
|
[
"C",
"H"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
] | 14
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_189"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4980594954402462753662453
|
4980594954402462753662453895134773236443805513541962501855650615922245709524700062148023979987457207582502471370320708654081791170337471749412189546205773
| 2025-04-16T21:51:46
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,270.509593
|
[
[
-0.81099447,
-0.23793154,
0.88827307
],
[
-0.92662828,
-2.68985611,
0.86667371
],
[
1.45220279,
1.32675447,
-0.92888094
],
[
-0.22982933,
-1.62501297,
1.11317228
],
[
0.1522737,
2.88337257,
-1.36960036
],
[
0.48672317,
0.35931088,
-0.61344823
],
[
-2.18305314,
1.22788462,
1.20944692
],
[
1.60434144,
-0.76030798,
-0.96061754
],
[
0.45496411,
-0.48421394,
-0.2050189
]
] |
[] | null | null | null | null | null | -33.696981
| 3.195752
| 1.99014
| null |
CO_7617196506533086706438059
|
7617196506533086706438059065868647962347396323252330166081999690588841065349766245105717606910584503078472016542072420769987661993380536032137485737636025
|
2504995772849123595530382842385855330735305558402519727196508539193521431851266852924437578046217953721902566338715077965792936873571683181120579725519850
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.51008012,
0.20990051,
0.41684985
],
[
0.17353574,
-0.96508809,
0.20324831
],
[
0.78376584,
-0.29712714,
-0.75848544
],
[
0.63493195,
1.04020987,
-0.00529111
],
[
0.25431026,
1.91000122,
-0.38540757
],
[
1.26201182,
1.029331,
0.90901951
],
[
3.8911436,
0.41054845,
0.28248058
],
[
4.78696504,
-0.27845851,
-0.18836946
],
[
5.65374939,
-0.55081019,
-0.73710573
]
] |
[
false,
false,
false
] |
C5H3O
|
C5H3O
|
A5B3C
|
[
"C",
"H",
"O"
] |
[
0.5555555555555556,
0.3333333333333333,
0.1111111111111111
] |
[
6,
8,
6,
6,
1,
1,
6,
6,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3386"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4969184384915721820261201
|
4969184384915721820261201790874770591114475312112280574406294838593765126053761110300893990485191413695204785025894611491259003292663486658408470212703190
| 2025-04-16T18:52:57
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,412.501438
|
[
[
-1.13644302,
0.74106712,
1.43982927
],
[
-1.8968444,
-3.07942659,
-1.44653032
],
[
0.58607028,
0.49136587,
-0.63209618
],
[
0.66075917,
2.07131236,
2.08867456
],
[
-0.58655957,
-0.73351261,
-0.19642872
],
[
-1.02535197,
1.71687097,
-2.36659013
],
[
-0.30347961,
-1.085245,
-0.70312042
],
[
-0.31628691,
0.00154212,
0.42986399
],
[
0.29374966,
2.03299862,
2.34080835
],
[
0.35873989,
-0.57252146,
1.09704178
],
[
4.01095409,
-0.34522887,
-0.9318714
],
[
-0.95326713,
-0.74181198,
-0.73511043
],
[
0.65073026,
-1.20751791,
-0.53760181
],
[
-1.01565702,
1.1183365,
-0.66067252
],
[
0.67288626,
-0.40822915,
0.81380399
]
] |
[] | null | null | null | null | null | -51.212434
| 4.132229
| 2.000245
| null |
CO_6901706935343677367910916
|
6901706935343677367910916660590372288530344533139767189364673566428128749649114387038271195837920464336103614737257396523325764062543903930289930217424458
|
9128147311458447062837596697077647994844876348418628806973017181122088305874728030060712350563772567785202327262861880737911445927625149606839259262099318
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.26737457,
1.91010856,
0.0934802
],
[
1.19450981,
-1.02495162,
0.76875092
],
[
0.58771492,
1.63920814,
1.03493884
],
[
1.52228524,
-0.4588431,
1.41161024
],
[
0.6492739,
-0.34772203,
-0.29882532
],
[
1.32692997,
0.84341661,
-0.62003511
],
[
0.862924,
-0.90731782,
-1.18668886
],
[
-0.42002297,
-0.11478055,
-0.24079895
],
[
4.03985676,
-1.57480026,
-0.51848608
],
[
3.56167551,
-0.22541356,
-0.44114774
],
[
3.0383128,
0.54285117,
0.66275808
],
[
4.51212616,
-1.77090271,
0.51022523
],
[
2.88462364,
-1.70397753,
-0.56934268
],
[
3.40816712,
0.20123028,
-1.39844102
],
[
3.49897722,
0.21443707,
1.44027408
]
] |
[
false,
false,
false
] |
C4H8O3
|
C4H8O3
|
A8B4C3
|
[
"C",
"H",
"O"
] |
[
0.26666666666666666,
0.5333333333333333,
0.2
] |
[
6,
8,
1,
1,
6,
8,
1,
1,
6,
6,
8,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2380"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4963180624705654814087975
|
4963180624705654814087975901156417747023659453730405232763968904807124242262431258032900269318685934512715229019566363940328772456947587763440862114044520
| 2025-04-17T18:48:22
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,342.888467
|
[
[
1.77261357,
0.94838047,
2.08499756
],
[
-0.6163202,
1.36011293,
-1.85498561
],
[
-0.00798616,
-0.23325035,
1.42036176
],
[
-0.32976902,
0.48891946,
0.30182813
],
[
-1.61687311,
-0.19359327,
-0.28618388
],
[
-1.70877373,
0.42240378,
-3.01908046
],
[
-0.21484241,
-2.70259039,
-0.99086195
],
[
0.27787684,
-1.16818089,
0.01043133
],
[
-0.20064265,
0.21986977,
0.21944343
],
[
2.99926717,
0.65060542,
3.52741763
],
[
-0.46336475,
1.11490329,
-0.39558469
],
[
0.40460868,
0.76910769,
-0.31313805
],
[
1.16860065,
-0.37108134,
-0.75566085
],
[
-0.49575045,
-0.05821759,
-0.82553662
],
[
-0.96864445,
-1.24738899,
0.87655227
]
] |
[] | null | null | null | null | null | -53.240484
| 4.675635
| 1.871063
| null |
CO_5178631322315854980619958
|
5178631322315854980619958431091082122297760713678591921580652729918511065751801592628284674901783442123932377670378098388882799655340167624631715203692821
|
12350584964027267739793843680688887901419224843802398930468671913401780316563299710502820685223402479746761235415587531031046872484840013900520541321415553
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.20779264,
-0.65653255,
-0.11559417
],
[
0.23419118,
0.39403108,
0.07689451
],
[
0.11467448,
0.8015847,
-1.02562055
],
[
-0.75594058,
-0.04277567,
0.27579196
],
[
0.68792292,
1.20595894,
0.71855412
],
[
3.55473212,
0.20184602,
-0.68051871
],
[
2.03176102,
0.0322671,
0.48823657
],
[
3.08020237,
-0.66242635,
-1.09644694
],
[
3.11506889,
1.08704725,
-1.15301708
],
[
4.69075021,
0.39981874,
-0.09328616
],
[
5.66307914,
-0.47738474,
0.71714948
],
[
4.83720175,
1.43213846,
0.1889981
],
[
6.33639213,
-0.96585809,
0.05305523
],
[
6.23431298,
0.04192309,
1.53411589
],
[
5.1414203,
-1.28285761,
1.15255235
]
] |
[
false,
false,
false
] |
C5H10
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2774"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4963150498785843918074735
|
4963150498785843918074735073304009852601041315224673421197828379699850163224351827702932428024303633287352148546238536360080778066263322521975333569859465
| 2025-04-16T20:47:27
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,361.478578
|
[
[
0.14170582,
-0.51702489,
0.38455991
],
[
-0.10861791,
0.53600283,
-0.90345214
],
[
1.34102515,
0.11625917,
-0.19714467
],
[
-0.97625696,
0.99476817,
0.96164982
],
[
-0.94206512,
0.27040123,
-2.40141934
],
[
1.33907871,
-1.34572754,
0.06866895
],
[
-0.02469025,
0.57616561,
-1.06389413
],
[
-0.74453771,
-0.65080839,
3.13241914
],
[
1.66621279,
2.14008261,
3.3796216
],
[
1.47337787,
-0.17558954,
-0.38603551
],
[
-0.26262152,
-0.38769082,
-1.56283941
],
[
0.37130268,
-0.96320816,
-1.03857893
],
[
-3.27391354,
-0.59363028,
-0.3735553
]
] |
[] | null | null | null | null | null | -44.401231
| 4.333366
| 2.005274
| null |
CO_5943659976399880391776731
|
5943659976399880391776731794528415055278561193192835842547084736124307827185272171037902270987945952805272152686902403165362754530932663135612856176303488
|
7684623643036677008726392451135318248405803586799628138703157645783178061168605999746870635593034443416073961891460616120130791689331535200232812845107952
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.40624109,
1.2812887,
0.22655503
],
[
-1.43784229,
2.01565259,
-0.559015
],
[
-2.26866721,
0.52939425,
0.09839632
],
[
-1.63787439,
1.76969423,
1.15040455
],
[
1.93871531,
0.8714778,
0.19873925
],
[
-0.1150907,
0.84361416,
0.53578026
],
[
2.01515768,
0.3023369,
1.17727937
],
[
2.35345338,
1.09962761,
-0.90099619
],
[
6.85535063,
-2.06388984,
0.26397612
],
[
5.75073343,
-1.94262746,
-0.42464048
],
[
6.98404218,
-1.11279679,
1.15203039
],
[
6.68038194,
-2.55850407,
1.29780872
],
[
8.12937286,
-2.01455283,
0.00659355
]
] |
[
false,
false,
false
] |
C3H7O3
|
C3H7O3
|
A7B3C3
|
[
"C",
"H",
"O"
] |
[
0.23076923076923078,
0.5384615384615384,
0.23076923076923078
] |
[
6,
1,
1,
1,
6,
8,
1,
8,
6,
8,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7551"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4963525891567152727280436
|
4963525891567152727280436461926129832476804641023559041851221438953358994640411533721858273531950580089086352388926169354395576208875774681067563237611492
| 2025-04-16T17:42:42
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,193.816545
|
[
[
-1.92769351,
-0.84109354,
0.08023247
],
[
2.66675791,
0.51471158,
0.11533946
],
[
-0.05258673,
8.1300419,
5.34020438
],
[
-0.03686122,
-3.65043517,
1.43111827
],
[
0.22602117,
0.52843849,
-1.75128983
],
[
0.71863891,
-5.71745239,
-4.92504895
],
[
-1.59427653,
1.03578913,
-0.29055579
]
] |
[] | null | null | null | null | null | -22.070657
| 9.727185
| 4.259754
| null |
CO_2882887515287678932161798
|
2882887515287678932161798430478085849110787725249179181948310402673607680383875152747495839314805404969581776785498630232205473868534131060236013810316749
|
12599160069055203097092053394950362590145095002940228026732918173944252526178255902859730475395948190473308277018523084397686086698244584216113764614747747
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.26508749,
0.10531668,
0.00001356
],
[
0.22782569,
0.09354039,
-0.01790975
],
[
3.25200339,
-0.72619924,
0.21458422
],
[
3.48878004,
0.54287802,
-0.21797043
],
[
3.09037889,
-0.96219217,
1.34795457
],
[
3.32958792,
-1.44205582,
-0.40239297
],
[
2.29968843,
0.67569973,
-0.02515088
]
] |
[
false,
false,
false
] |
CH4O2
|
CH4O2
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] |
[
8,
1,
6,
8,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2284"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4968367489150168396633049
|
4968367489150168396633049646019823613804404815857232835712449586165443142029285322307292418888510374304520718292303008913650738027563583500443620664551986
| 2025-04-16T15:43:08
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,324.989035
|
[
[
-3.0514965,
-0.51521747,
1.22633341
],
[
-1.15293467,
0.42130068,
0.0577573
],
[
-6.25446941,
2.25569955,
1.38923669
],
[
0.75582704,
0.22559938,
-0.61064044
],
[
-1.5519906,
-1.83863934,
0.8142493
],
[
3.23422644,
2.00090291,
0.19736458
],
[
-1.26679243,
-0.26937631,
-1.09124779
],
[
0.61470326,
0.11342044,
-0.58012331
],
[
6.75645104,
-5.01016226,
0.32004361
],
[
1.91647583,
2.61647241,
-1.72297336
]
] |
[] | null | null | null | null | null | -32.289729
| 8.417469
| 3.333232
| null |
CO_1320993442637496725305310
|
13209934426374967253053103477070038459340349378058511170137959723224735173051800434445545556725223530525386529269234946560711553124582625758051965768477152
|
12203330373828421021484242804125179557763596051390295362925216320025124972436264692393389037965598808301559765186089800153617030373181734356888610271572071
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.04326283,
-0.35110763,
0.61740759
],
[
0.74250277,
-1.06055012,
1.6226976
],
[
2.50329815,
-0.50691265,
0.75397886
],
[
0.17377494,
-1.40298923,
2.50246284
],
[
0.39146405,
0.05540039,
-0.46266675
],
[
1.0481557,
1.00792354,
-1.25742271
],
[
0.50086633,
1.10154366,
-2.02471858
],
[
4.13200649,
1.03611571,
-0.6138979
],
[
3.36767873,
-0.92313578,
0.66991544
],
[
3.89659421,
-0.03743203,
-0.08129231
]
] |
[
false,
false,
false
] |
C4H3O3
|
C4H3O3
|
A4B3C3
|
[
"C",
"H",
"O"
] |
[
0.4,
0.3,
0.3
] |
[
6,
6,
1,
1,
8,
8,
1,
6,
6,
8
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7444"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4968408239957485519152342
|
4968408239957485519152342901009750612708658276533260571404761928363924405033784717454101540901629537994148274993257321386011738335071231727644468308810324
| 2025-04-16T20:51:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,217.199347
|
[
[
-2.2889404,
-3.83863012,
0.42592302
],
[
0.2895443,
0.60347043,
-1.87214785
],
[
-0.01758476,
0.50148852,
0.92936281
],
[
1.33551171,
2.80634648,
0.347737
],
[
0.57610704,
0.66153683,
2.13213777
],
[
-0.10872877,
-0.04458596,
0.02184251
],
[
0.30817457,
-0.08296855,
-0.10594891
],
[
-0.09408369,
-0.60665763,
-1.87890636
]
] |
[] | null | null | null | null | null | -27.65623
| 4.489514
| 1.924902
| null |
CO_6830492805117760483647409
|
6830492805117760483647409091054202958575781947816269743303752001917701705940968493999379810447797297653373952172351169467721622893584501259512092719734105
|
8746000896108984348622277414335630083581187629915840729402170802063150218202836216141461386559371509482390282597826861139612615702801753529306226959697562
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.96869618,
0.51192037,
-0.51689575
],
[
0.20233833,
-0.48048122,
0.30715856
],
[
0.33932207,
1.41991701,
-0.52973485
],
[
0.08120146,
-1.48116469,
-0.00743407
],
[
3.55546307,
0.18452402,
0.63820364
],
[
3.306382,
-0.06274657,
-0.51032345
],
[
3.55759789,
0.53940026,
1.65280831
],
[
2.82957517,
-0.40288025,
-1.35548448
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
8,
1,
1,
6,
6,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5118"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1008533883741684772798758
|
10085338837416847727987586548756603539530732293608890485777586015127255231698057804182151540023779652875293209229176487795540125047266116756372345659971131
| 2025-04-16T17:26:14
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,218.31482
|
[
[
4.83927387,
-3.11158553,
-1.84091053
],
[
-2.91812262,
4.80761153,
2.40577665
],
[
-0.52360214,
-1.44511966,
-0.87872589
],
[
0.59720036,
-0.28320651,
-0.14126944
],
[
-1.10222059,
-0.08891103,
0.80046127
],
[
-0.11518795,
0.59708362,
-0.83624274
],
[
0.08359576,
-0.12729212,
-0.32887719
],
[
-0.86093669,
-0.34858029,
0.81978788
]
] |
[] | null | null | null | null | null | -28.771703
| 6.116889
| 2.325536
| null |
CO_1098945372695043335284211
|
10989453726950433352842111494267663898095091070283414581959623169064934674166806601998513436203432180241193292019293577184810978899406045464968894893146522
|
1433514157194279679807493140072147464474735123121383312850109683618175582854564942407954902105845830985218095569139072225407806743967572606628120929687962
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.10305319,
-0.41546428,
0.24529506
],
[
0.50298394,
0.65919854,
0.46626134
],
[
1.08752597,
-0.61908577,
-0.83076901
],
[
-0.32054234,
0.84624478,
-0.04506835
],
[
3.3061962,
-0.19659826,
-0.97262591
],
[
2.904628,
-0.28370275,
0.25176562
],
[
3.78789052,
0.03485525,
-1.8956139
],
[
3.63736649,
-0.05118142,
1.03762065
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
8,
1,
1,
6,
6,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6215"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1008642892135725808451841
|
1008642892135725808451841635174446503823078001355975084612517409178841700623383399437568711849028926191184705061925179949596734421203915461108196584344068
| 2025-04-16T17:32:32
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,240.491284
|
[
[
3.29916802,
-0.99272248,
0.95843195
],
[
1.34989625,
-1.90902942,
-1.73581433
],
[
-3.68525058,
0.98532186,
0.56171248
],
[
-0.85477,
-0.07365873,
-0.02529217
],
[
1.4399077,
1.23364942,
0.09389758
],
[
-0.41818604,
1.31588452,
-1.32773904
],
[
-1.35601337,
0.35969243,
-0.35477778
],
[
1.42655349,
0.26166166,
-0.15944049
],
[
1.72538434,
-3.79992216,
1.09807288
],
[
-0.34324822,
1.09308963,
0.13032104
],
[
-2.5834416,
1.52603327,
0.76062787
]
] |
[] | null | null | null | null | null | -39.266615
| 4.315336
| 2.407839
| null |
CO_1120834404661494016116182
|
11208344046614940161161823772757366946769571693355648549018102451666702779843421604640955178340842225631564681803304141749837953876990644510705937452469386
|
13010774566554658478032657225810682042496378321872442675802952312662495248960132035192827361307623314644411942912251572200304127028474153939509781845983242
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.37235807,
-1.03731267,
-0.39701523
],
[
1.35305632,
0.28995578,
-0.42979803
],
[
-0.46247939,
-0.47727934,
-0.50357646
],
[
0.59591489,
-1.45637152,
0.60093533
],
[
0.18608873,
-1.92775774,
-1.09019651
],
[
0.61105209,
1.03512872,
-0.56277944
],
[
2.21111692,
0.20201797,
-1.15961468
],
[
1.33897094,
0.76905289,
1.6445648
],
[
2.08889545,
0.76551412,
0.79424864
],
[
2.65489175,
1.65460231,
0.57714337
],
[
3.07706755,
-0.01574891,
0.88155295
]
] |
[
false,
false,
false
] |
C3H8
|
C3H8
|
A8B3
|
[
"C",
"H"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
6,
6,
1,
1,
1,
1,
1,
1,
6,
1,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4734"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1008783535469702532793818
|
10087835354697025327938186296426861525012116388177790478670435012986043211778040760435166288650705522230536455027729706214017967604539289617344130025420390
| 2025-04-16T21:51:00
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,044.247065
|
[
[
0.04066664,
0.02447172,
-0.01554178
],
[
-0.04066664,
-0.02447172,
0.01554178
]
] |
[] | null | null | null | null | null | -0.035408
| 0.049942
| 0.049942
| null |
CO_1063708622740706769036983
|
10637086227407067690369837170500133399665381946945443341776793366051843768705172715421759706114301541210248076023326447919882625637599618850374672172254282
|
10637086227407067690369837170500133399665381946945443341776793366051843768705172715421759706114301541210248076023326447919882625637599618850374672172254282
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1357786,
-1.55030848,
0.96016882
],
[
3.90468197,
0.13010665,
-0.08058032
]
] |
[
false,
false,
false
] |
CH
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
1,
6
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5141"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1008724272073110277602781
|
10087242720731102776027812909566945294117898924224000748619077007668455913348784123160864930153583690879049034852542767183809898651218822777069937239497584
| 2025-04-16T16:56:16
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,133.929678
|
[
[
-2.35728744,
-2.97393916,
4.53097675
],
[
1.07369882,
0.23066294,
-1.14051377
],
[
-0.27807453,
0.01007494,
1.28284853
],
[
3.10548226,
2.27096011,
-1.74065288
],
[
0.70413228,
3.2531324,
-4.32815762
],
[
-2.24795139,
-2.79089123,
1.39549899
]
] |
[] | null | null | null | null | null | -18.070485
| 5.910234
| 3.722441
| null |
CO_5347024827994275689223611
|
5347024827994275689223611694472529550120060968126707152255527963930681701469072307907694038022928273398839166281760436261523178954208124021572940199720152
|
9802652873755396939581839271989037044567284009086029350622117702998197455027518737211506515352945320485971045777142348679156857712710117889309753283501091
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.71832928,
0.1216577,
-0.75857133
],
[
1.90166975,
-0.98430116,
-0.63101141
],
[
0.76776493,
0.05673439,
-1.36412187
],
[
2.23878444,
0.78732045,
-1.29261993
],
[
2.07999401,
-0.03670325,
0.94661047
],
[
1.49489495,
-0.87204325,
1.04713998
]
] |
[
false,
false,
false
] |
C2H4
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
1,
1,
1,
6,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6608"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1008893717053988855988746
|
10088937170539888559887469886835459672348796260909254177466778310076176732292752648567961461922091952367337501515877827807444031370809478185940097464327974
| 2025-04-16T21:13:40
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,401.433788
|
[
[
0.0484635,
-7.04422336,
-1.27084998
],
[
-3.93511959,
2.44949367,
-1.45620892
],
[
0.62987909,
0.83877563,
-0.21790546
],
[
-0.27205301,
0.99979156,
0.06408774
],
[
4.73029221,
2.40037589,
1.78129641
],
[
-2.17846228,
0.28009207,
3.78482443
],
[
0.42741511,
0.17999933,
-1.23244043
],
[
0.5436714,
-0.1050086,
-1.44466775
],
[
2.68156757,
-0.69826265,
2.99794328
],
[
-0.77130223,
0.46138578,
0.19335109
],
[
0.09065074,
0.73900704,
-0.779901
],
[
-1.24855788,
-1.53643184,
-2.47000372
],
[
-0.08502115,
1.83854751,
-0.38394462
],
[
-1.73361403,
-0.16464247,
0.59623706
],
[
1.07219055,
-0.63889956,
-0.16181814
]
] |
[] | null | null | null | null | null | -52.841272
| 7.158107
| 2.745765
| null |
CO_1182064488676886595756060
|
11820644886768865957560609351795186506846270764904343079224099636145571532545247920649934269319165108100904681836097956473776947332990758878258298546142913
|
8767164514699868164432605397070566479668384819442803856870358495841423775010528554952963018370716145139076941163772926625173764387920414573829325570122846
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.02694177,
-0.41329083,
-0.04480726
],
[
-0.88746357,
0.68011874,
-0.01991847
],
[
-0.57034377,
-1.31122642,
0.43887397
],
[
0.40996983,
-0.80622249,
-0.99153917
],
[
0.48034457,
0.66290827,
0.67572453
],
[
-0.70794029,
0.80041189,
1.44972805
],
[
-1.01739182,
1.72731777,
1.99704485
],
[
-1.22691167,
0.0107868,
2.10201557
],
[
5.47637351,
-1.65778133,
-0.38810128
],
[
6.60943159,
-1.76236812,
-0.33554178
],
[
5.05076312,
-2.13978975,
0.54199966
],
[
5.24023875,
-2.20672867,
-1.21732356
],
[
5.76114649,
0.63751742,
-1.03873965
],
[
5.06772879,
-0.31542305,
-0.55490647
],
[
6.80219428,
0.34509724,
-1.20241492
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
8,
1,
1,
6,
6,
1,
1,
6,
1,
1,
1,
6,
8,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6087"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007519721665260954858997
|
10075197216652609548589974114603927756545021156950159249484596272977360491048745251607546773318227393693116745136715517139312068514235616215809166882515692
| 2025-04-16T16:55:35
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,487.853806
|
[
[
1.50915233,
-1.55009426,
-2.46558772
],
[
-0.71761571,
-0.82044472,
0.58569129
],
[
-1.16276232,
2.2574272,
-0.16274767
],
[
0.7484767,
0.0362845,
-0.94150984
],
[
0.90657114,
-0.82956187,
2.11308896
],
[
-0.45931017,
0.98691065,
-0.09152966
],
[
0.51787544,
-0.36653407,
-0.20804943
],
[
-0.12166668,
0.87646074,
0.39584576
],
[
0.12975957,
1.0767736,
-1.76699214
],
[
0.34664897,
-0.9509309,
1.11799886
],
[
-0.19184839,
0.61530893,
-0.42044247
],
[
0.92965422,
2.87987183,
-2.4231888
],
[
-1.42270642,
-2.42905069,
2.03028503
],
[
0.14133851,
0.27550934,
-0.39817203
],
[
0.08759684,
0.64270311,
-0.27801259
],
[
-3.4759913,
-1.36463075,
-1.38045835
],
[
3.95790996,
-1.87646454,
3.45126946
],
[
-0.62726974,
0.09684297,
-0.10032882
],
[
-0.26975784,
0.20579636,
1.16602889
],
[
-0.82605512,
0.23782257,
-0.22318873
]
] |
[] | null | null | null | null | null | -79.288791
| 5.576507
| 1.932539
| null |
CO_8604296020585352650631572
|
8604296020585352650631572834027123306394174422216899481934562938909394200950697228030958123341683370033834023840855082716331033875363750589888067904617747
|
6364130725562969282583343031530563059522016571868097762892769884141904098319562900455100717157069436946712656883026615691726419907333425335842644175059817
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.66938576,
0.32312511,
0.19550948
],
[
1.59975069,
1.2146494,
-0.83305081
],
[
2.44426395,
0.90398823,
-1.51842137
],
[
0.6241174,
1.74440415,
-0.91689495
],
[
-0.56121796,
-1.53549577,
0.3827461
],
[
0.35763292,
-0.25819074,
0.77497626
],
[
-1.45904566,
-1.32654245,
1.02163692
],
[
-0.09105833,
-2.49764859,
0.74876129
],
[
-0.97625949,
-1.96206006,
-0.51036929
],
[
-0.30601646,
0.6355852,
0.49149638
],
[
0.4496278,
-0.45319141,
1.87168054
],
[
4.45472801,
0.32276275,
-0.22084658
],
[
5.24986175,
1.19696529,
-0.93513756
],
[
6.2950679,
1.25376569,
-0.63341866
],
[
4.81525081,
1.67757018,
-1.79326524
],
[
3.1287623,
-0.29992508,
-0.10818861
],
[
4.1918685,
-0.70932439,
0.72325909
],
[
3.06803219,
-1.04230261,
-0.92328296
],
[
4.24721921,
-0.32064898,
1.71855207
],
[
4.80719132,
-1.64625168,
0.6905685
]
] |
[
false,
false,
false
] |
C8H12
|
C2H3
|
A3B2
|
[
"C",
"H"
] |
[
0.4,
0.6
] |
[
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1
] | 20
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6254"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007534678268941697394412
|
10075346782689416973944126318986589284400543983624164204160529001236659625500376258984490176709561119083177768655066381273731446177670289072200584593030605
| 2025-04-16T20:37:32
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,429.347136
|
[
[
-0.18203066,
3.89596312,
-2.25240509
],
[
0.75641902,
-3.66646942,
2.45055674
],
[
-0.05548623,
0.37171506,
-0.23631399
],
[
0.12467482,
0.72385771,
-0.04784425
],
[
-0.61640213,
-0.44962176,
0.02005062
],
[
-0.7244318,
0.01958006,
0.12845861
],
[
0.12230627,
-0.66365712,
0.30158069
],
[
0.34571235,
-0.3553044,
0.10645784
],
[
0.20410977,
0.10285824,
-0.57361884
],
[
-1.55722775,
-1.69457489,
0.5880078
],
[
-0.10869956,
-0.50477673,
0.26375854
],
[
0.91053557,
1.70341807,
0.19009321
],
[
0.79573125,
-0.29754215,
0.73710845
],
[
0.26927447,
-0.15000575,
0.1441339
],
[
-0.16265878,
0.43203508,
-0.78187541
],
[
-0.12182661,
0.53252488,
-1.03814883
]
] |
[] | null | null | null | null | null | -54.340193
| 4.503886
| 1.372708
| null |
CO_7506289353907326639041013
|
7506289353907326639041013788043199098936407749248554268481598815804186747910398401317277992640268516608363511288201621875545862294843445120330556554376112
|
12764098513392366891768073242619212247962386596486498651801136864775225486732017330882156386450111945267032914591259126729883503522163773726124360057613603
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.08213064,
1.60371351,
-0.4238422
],
[
-0.35789955,
2.59064725,
-1.3058889
],
[
-1.26092531,
2.35180783,
-1.88218671
],
[
0.21894639,
3.47566528,
-1.48049013
],
[
-0.11128206,
0.23106194,
-0.04764129
],
[
0.99659534,
-0.39747652,
0.65467263
],
[
-0.24454075,
-0.25165557,
-1.03653636
],
[
-1.0914379,
0.16904488,
0.48601998
],
[
0.81081969,
-0.32919791,
1.61895029
],
[
5.74210603,
-1.87807455,
-0.15913299
],
[
5.67515468,
-2.50696818,
-1.06027151
],
[
6.506297,
-1.19133772,
-0.37585989
],
[
4.36888396,
-1.30669168,
-0.01930653
],
[
4.32303767,
-0.11885742,
1.04906338
],
[
4.18957064,
-0.68705434,
-0.73149117
],
[
5.90926107,
-2.44856998,
0.80132871
]
] |
[
false,
false,
false
] |
C4H9O3
|
C4H9O3
|
A9B4C3
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5625,
0.1875
] |
[
6,
6,
1,
1,
6,
8,
1,
1,
1,
6,
1,
1,
8,
8,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1350"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007590509938674187405888
|
10075905099386741874058885086731334014609546255711419581736906454157354381953708681117224187847966798660163017946977195927776869927125959804571862006625828
| 2025-04-17T18:16:17
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,235.359741
|
[
[
1.27033499,
-0.9162382,
-0.93950624
],
[
-1.12179062,
0.35043346,
1.05772938
],
[
-0.36014954,
0.38309872,
0.18732933
],
[
-0.78347343,
0.10449472,
-0.10921771
],
[
0.10290959,
-0.06291453,
-0.39518738
],
[
-0.73719,
-4.59423983,
3.47670698
],
[
1.64944514,
4.14831274,
-3.09158462
],
[
0.00310851,
0.04679849,
0.42327977
],
[
-0.02319464,
0.54025445,
-0.60954952
]
] |
[] | null | null | null | null | null | -32.098685
| 5.80844
| 1.961803
| null |
CO_2446329845136401716520887
|
2446329845136401716520887309540856605556729031142540468945822500416992977405081176003816391029491061963548123428349258494236091015767570277409456872957642
|
5717271757179690306031768791667310913655344318598393155951517918549638026188817947055068227880560637008020832459504668439381625396184647608676295807974643
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.79298481,
-0.19153554,
-0.48465192
],
[
-0.11691003,
0.13140487,
0.43385161
],
[
0.8362985,
0.17742401,
-1.51764811
],
[
1.52116268,
-0.97527067,
-0.2283418
],
[
-0.08788861,
1.05323503,
0.76747324
],
[
3.5105868,
-0.40931023,
0.39577874
],
[
3.71307783,
0.41100145,
-0.40492915
],
[
3.28188735,
-1.34216661,
0.86249664
],
[
4.10574959,
1.26324012,
-0.88609518
]
] |
[
false,
false,
false
] |
C3H5O
|
C3H5O
|
A5B3C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] |
[
6,
8,
1,
1,
1,
6,
6,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9626"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007500181837264039595367
|
10075001818372640395953672866243666762419912406215855469508402481430797113668961984023709494571555258187387744859350401051200638285048388397241067953141607
| 2025-04-16T18:11:21
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,282.475927
|
[
[
-1.13374576,
-3.33044514,
-0.93081293
],
[
-0.80264117,
0.87909481,
-1.15667369
],
[
-0.08788015,
1.71217871,
0.68483371
],
[
-0.30596566,
0.6838031,
0.23651834
],
[
1.86372036,
0.55867721,
-1.5743841
],
[
-0.78749299,
-0.66156585,
0.20192309
],
[
-0.55892417,
-0.37720146,
1.36029773
],
[
1.97856397,
1.96457766,
0.70695653
],
[
0.228023,
-0.05253857,
-0.15878505
],
[
-0.39365744,
-1.37658046,
0.63012636
]
] |
[] | null | null | null | null | null | -36.024664
| 3.639184
| 1.77235
| null |
CO_2305800537297924629205058
|
2305800537297924629205058495603701749717877259092775006507467100411299760044016872234737749817783611313397767506107814966768119446589557651587778934876742
|
2048867528905710150453897981942106650581331401148084577452301155610951608709637899120198481629478236623987137821693573783259596758380459060220843315465514
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.13214933,
0.06637364,
0.02144404
],
[
1.3311596,
-0.04687902,
-0.11622949
],
[
-0.4525215,
-0.88614119,
-0.39252183
],
[
-0.39141152,
0.83772236,
0.58290779
],
[
5.52159492,
0.16634455,
-0.37341401
],
[
5.74150084,
1.08599297,
-0.03019386
],
[
4.41268408,
-0.43874285,
-0.07459775
],
[
3.33774593,
0.05351553,
0.54057949
],
[
3.21050875,
1.15573997,
0.48950652
],
[
2.71545511,
-0.29011708,
1.31392769
]
] |
[
false,
false,
false
] |
C3H5O2
|
C3H5O2
|
A5B3C2
|
[
"C",
"H",
"O"
] |
[
0.3,
0.5,
0.2
] |
[
6,
8,
1,
1,
8,
1,
6,
6,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4286"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007767036321509950874084
|
10077670363215099508740847282052795983797090464538123949120426334881680842366921950584849117332467118422882650836725457853666098513073963087989728100087714
| 2025-04-16T21:38:17
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,166.183287
|
[
[
-2.97061329,
9.86910451,
0.94676403
],
[
-5.53207588,
-5.24195054,
0.90628908
],
[
2.97085502,
-9.86895469,
-0.94666746
],
[
5.84308134,
2.53952188,
-1.74323458
],
[
-1.05401458,
0.98817522,
-0.92025515
],
[
0.7427674,
1.71410362,
1.75710409
]
] |
[] | null | null | null | null | null | -20.851828
| 10.349885
| 6.542902
| null |
CO_4497180532359513141544439
|
4497180532359513141544439698989467320322926179474734884183964149239844945418489412298118880584189061293557410638849575054275617741752801794788635765349222
|
8858408650366531969957875735520134195942563231661424008033477865166663295852633320738718076362557480338409258546195942230741474906943295763561368082791262
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.45062036,
-3.43339031,
-1.46761459
],
[
5.92035467,
5.13886602,
2.61089511
],
[
1.07560172,
-2.18736963,
-1.34806133
],
[
6.8425709,
5.36825068,
2.45016491
],
[
6.00845373,
4.5192302,
3.58105021
],
[
5.39765303,
4.50860836,
1.7422877
]
] |
[
false,
false,
false
] |
C2H3O
|
C2H3O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
6,
6,
8,
1,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8323"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1008128287749031051941369
|
10081282877490310519413693100036069994904202228868681906234436097769290281169453730160234363024749550343736923627950887636216075206183240044582439695038954
| 2025-04-16T16:50:09
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,153.885815
|
[
[
4.83016738,
2.33250944,
-2.980274
],
[
-2.03604445,
-4.18268988,
2.74304217
],
[
-0.35995465,
0.8580764,
0.17385501
],
[
-0.45413373,
-0.18497467,
1.13174464
],
[
0.62831561,
-0.06351622,
0.29206096
],
[
-2.60835015,
1.24059494,
-1.36042878
]
] |
[] | null | null | null | null | null | -21.250843
| 6.136216
| 2.934193
| null |
CO_5069296396104136803639319
|
5069296396104136803639319699885189983780690266503883716570152133882607955987227178503838949884784212100667807506644674573379136644031428046402790734978066
|
4395235536354065955250784201426194472189770490822729683454592283000564682079873594324155017155460096443523083452550573386412805762838244981470862527229324
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.25375716,
-0.03700432,
-0.68635237
],
[
1.30179038,
-0.73157096,
0.01844905
],
[
0.83287706,
0.89292721,
-0.38354778
],
[
1.31794842,
-0.24014736,
-1.78898579
],
[
3.53155551,
0.11503574,
0.98513822
],
[
2.9249332,
-0.07141902,
-0.11800847
]
] |
[
false,
false,
false
] |
C3H3
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
1,
1,
1,
6,
6
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7299"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1006534032360698146826308
|
10065340323606981468263089438921968904552057707566561865719898270851170342677557068795124052055938990378274389785542925854743422955397294661619264719999142
| 2025-04-16T15:44:43
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,379.401216
|
[
[
-0.63916112,
1.32731722,
-0.2019912
],
[
-1.62467935,
0.57934433,
-0.78310595
],
[
-0.23207137,
-0.37283838,
-0.16667355
],
[
1.61109048,
-0.09453741,
1.114559
],
[
-0.84545155,
-0.09887162,
-0.51623447
],
[
0.50274597,
-2.63870578,
1.19601496
],
[
1.18135106,
-1.73728335,
2.38737403
],
[
-0.43574393,
-0.42574684,
-1.7757815
],
[
0.6463318,
0.43791476,
0.63748999
],
[
-0.24666624,
1.71621847,
-1.61381069
],
[
-2.25513014,
-1.15309707,
-2.14033091
],
[
2.22990392,
2.52746805,
1.92489078
],
[
0.10748048,
-0.06718238,
-0.06240049
]
] |
[] | null | null | null | null | null | -54.16529
| 3.881465
| 1.963169
| null |
CO_3991015952251507665554083
|
3991015952251507665554083643659723623738045068126897362571938671876431135920332359211570108201686955709711844798202358678823106318046528131989139678865789
|
2723810153336182796810883267919490465844285534268406725188123860540613550351483433764812580987686838104311669334126251323475821175139284706452447550996254
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.24849029,
-0.35693483,
-0.28235271
],
[
1.29274048,
0.07460095,
-1.00758469
],
[
0.59450287,
1.16464539,
-1.77287921
],
[
-0.16655135,
0.11282936,
-1.43648275
],
[
-0.86705235,
-0.46233404,
-0.85588488
],
[
3.43327628,
-0.23728789,
0.3104263
],
[
4.52580011,
-1.09153836,
-0.31764595
],
[
4.83242374,
-0.74937511,
-1.27197732
],
[
5.46178186,
-0.94388808,
0.2133083
],
[
4.40551911,
-2.2236426,
-0.00045832
],
[
3.77201276,
-0.27541084,
1.79699039
],
[
4.56830454,
0.6490065,
2.0693633
],
[
4.67500157,
1.33598563,
1.35589003
]
] |
[
false,
false,
false
] |
C7H5O
|
C7H5O
|
A7B5C
|
[
"C",
"H",
"O"
] |
[
0.5384615384615384,
0.38461538461538464,
0.07692307692307693
] |
[
6,
6,
6,
6,
1,
6,
6,
1,
1,
1,
6,
8,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6196"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1006661551295892985645467
|
10066615512958929856454673414455141903523942705384493017916001610851427657706854462509317261571219515912994581258068159691724139996567567656793190868688209
| 2025-04-16T16:33:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,098.421527
|
[
[
-5.05167015,
-1.84696723,
-6.98334544
],
[
5.10449562,
1.8741842,
7.00836131
],
[
-0.76602913,
0.62772241,
0.87247666
],
[
0.71320366,
-0.65493938,
-0.89749253
]
] |
[] | null | null | null | null | null | -9.998213
| 8.870489
| 5.081314
| null |
CO_1205573267358593906569550
|
12055732673585939065695505951075731733988709837328093777006232346705441779680101277823636734487349098840545133615749953912532718227364511901246193243914677
|
3369799419236326417739487877814463833877818180251244356196617898790930655344826547762025806365302360091640364939860969858177696997883216766985170947862950
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.23119329,
-0.12917564,
-0.51677662
],
[
0.44821668,
0.12206107,
0.43398531
],
[
2.98071029,
-0.14154351,
0.24116948
],
[
2.43330963,
0.22631842,
0.74534479
]
] |
[
false,
false,
false
] |
C2H2
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
1
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2906"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007064775089210303057028
|
10070647750892103030570280355316181119881823489301354134666686323604229208667129496053078619467348070873378670594260590220300531656927362422866945581582154
| 2025-04-16T19:02:23
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,235.313818
|
[
[
0.43886617,
0.60658687,
-0.88505562
],
[
-0.42146124,
-0.60310393,
0.89179181
],
[
-0.00000341,
0.0000083,
0.00000592
],
[
1.35132335,
3.41773892,
-1.91562645
],
[
1.17160081,
-2.83450965,
3.89601547
],
[
-0.25171951,
-0.11181171,
1.59473353
],
[
-0.76807268,
-0.4217184,
-1.72399078
],
[
-2.0336356,
-0.27587504,
-1.42263028
],
[
0.5131021,
0.22268464,
-0.43524359
]
] |
[] | null | null | null | null | null | -32.052762
| 4.95843
| 2.0196
| null |
CO_1084662271984657110757800
|
10846622719846571107578009429932826302596590607829209456381650884802746982928415369716411236937543305081573474928131480264225553820044600388747776900524784
|
5281205115594330576126216004929018900321633349211418709796819302726151293507413898173138188273174776249830924826117866440421319632560034517293983373947201
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.11333966,
-0.41743967,
-1.28037345
],
[
-0.30448536,
-1.00700949,
-0.41008611
],
[
-7.28904574,
8.39834221,
4.31669694
],
[
4.59791517,
0.9943014,
0.36585524
],
[
4.13575488,
-0.08781331,
0.87552775
],
[
5.50599894,
1.56024909,
0.61133187
],
[
4.22233809,
1.57854084,
-0.44168619
],
[
3.7777951,
-1.04049537,
0.58973972
],
[
4.52302047,
-0.34070002,
1.89741179
]
] |
[
false,
false,
false
] |
C3H5O
|
C3H5O
|
A5B3C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] |
[
6,
8,
1,
6,
6,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9122"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007144469250976891953321
|
10071444692509768919533217590329564270233810118197275230798900753164322591490460156163437086206991535021241297211802227490410458960836659959947754988885605
| 2025-04-16T20:10:06
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -11,478.381568
|
[
[
-3.07654076,
-1.14846188,
0.22346832
],
[
-1.76730983,
0.62855491,
-1.36805403
],
[
-0.83389956,
0.12571779,
-0.70318453
],
[
0.12655752,
-0.37975812,
1.85913376
],
[
-1.6206675,
-1.41769664,
-0.82578049
],
[
0.24486077,
0.13872953,
-1.0829923
],
[
-5.10367858,
1.83568479,
2.29921139
],
[
-0.71817046,
0.81746355,
-1.54953637
],
[
0.52783213,
-0.57744516,
-0.61027886
],
[
-0.06811964,
-0.17121817,
0.24471679
],
[
-0.80763995,
-1.54951689,
0.08338653
],
[
-0.0453912,
1.36354242,
0.64191367
],
[
2.21730992,
0.57341552,
-1.17773921
],
[
3.3837551,
5.29179988,
3.13952342
],
[
1.32995285,
-1.69790396,
1.56572719
],
[
0.43211899,
0.09226717,
-0.13417607
],
[
2.65043291,
-4.71265384,
3.56665879
],
[
3.1285973,
0.78747908,
-6.171998
]
] |
[] | null | null | null | null | null | -59.162967
| 7.022076
| 2.808004
| null |
CO_1328277844871222965896765
|
1328277844871222965896765971019176376474437656141122703427364211606618268063232484238087033021540592854641486124898502125483687900572105096772612918838411
|
3917093390212783808146670719657047057161834605379282031518380223727106055316458058760518359726495140740676001813287512594097511176079243167461926761879273
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.50582648,
0.1467191,
-1.02974995
],
[
1.826348,
-1.39529189,
-0.95836489
],
[
0.72232038,
0.18621807,
-1.77204574
],
[
1.97991088,
-1.72515961,
0.01597428
],
[
0.84384226,
-1.71074023,
-1.14347884
],
[
2.55234212,
-1.94496709,
-1.5262393
],
[
1.58590576,
0.47963013,
1.53165449
],
[
0.75352419,
0.37864935,
0.32463398
],
[
1.3945872,
1.39535062,
2.17690132
],
[
2.12065034,
0.99852471,
-1.35582516
],
[
0.05937647,
-0.41571245,
0.46770079
],
[
0.01528879,
1.12800938,
0.05869116
],
[
3.31015387,
0.29458073,
0.27826427
],
[
4.0964396,
1.1627353,
0.73654809
],
[
2.56837459,
0.3537978,
1.18436752
],
[
5.00099789,
0.98062395,
0.42517459
],
[
3.80409985,
-0.94214564,
0.17391004
],
[
3.65295442,
-0.10122651,
-0.92785522
]
] |
[
false,
false,
false
] |
C5H10O3
|
C5H10O3
|
A10B5C3
|
[
"C",
"H",
"O"
] |
[
0.2777777777777778,
0.5555555555555556,
0.16666666666666666
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
8,
8
] | 18
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5997"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1007219325727930287074598
|
1007219325727930287074598109070763670976354145051538445511708840838883792235514860603553979030385208943621045172553772296118404886152163870435134921548280
| 2025-04-16T16:46:17
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,363.529882
|
[
[
1.04387455,
0.77987075,
-1.1407336
],
[
-1.05394509,
-0.78998856,
0.66166351
],
[
1.18690996,
-0.76052605,
0.46451832
],
[
-0.65139689,
0.33039373,
0.37606683
],
[
-0.51359414,
0.45418735,
-0.3546379
],
[
0.45398175,
-1.79261093,
1.45756132
],
[
2.53400469,
1.15539279,
-3.01055622
],
[
0.9473073,
0.46473844,
0.66498442
],
[
-0.764476,
-0.41218807,
0.23437076
],
[
-0.28777008,
-0.24932907,
1.47569535
],
[
-2.73246997,
0.31468864,
0.03932463
],
[
0.51680354,
-0.49562691,
-2.08629214
],
[
-0.92489996,
1.50928265,
1.88686073
],
[
-0.14205946,
-0.47486556,
-0.12882651
],
[
0.38772978,
-0.03341919,
-0.5399995
]
] |
[] | null | null | null | null | null | -57.106121
| 4.101166
| 1.675437
| null |
CO_1004738192375087754098189
|
1004738192375087754098189244636080157204668181365549566524489611935087761475979555169107526662809872156488238784432506324147242257900789403282334711201328
|
2542971343581588924430506901427305707186768852525171342155561540322754762966998172452456919905494217788328985676665892637355155829716970210612742403062264
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.84387959,
-1.5057079,
-0.08509056
],
[
-0.43873353,
-1.51050863,
0.03728987
],
[
1.55216323,
-2.24105532,
-0.35809193
],
[
-1.02994683,
-0.66087201,
-0.27213608
],
[
-0.87030481,
-2.44014755,
0.47787076
],
[
5.31236447,
1.0471984,
0.01447166
],
[
4.77462059,
2.10318502,
-0.83003901
],
[
6.33094059,
1.23659507,
0.27763811
],
[
5.1691469,
3.10627876,
-0.53208233
],
[
5.17149455,
2.05999997,
-1.93780169
],
[
3.7572158,
2.02494465,
-0.97485711
],
[
5.06658772,
-0.4527718,
0.03255874
],
[
4.4974509,
0.15943716,
0.99099304
],
[
5.36163477,
-1.33556656,
-0.50307979
],
[
3.8883555,
0.14641411,
1.91384266
]
] |
[
false,
false,
false
] |
C6H9
|
C2H3
|
A3B2
|
[
"C",
"H"
] |
[
0.4,
0.6
] |
[
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4512"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4995385558466113123939271
|
4995385558466113123939271232590092029746412434500466907215365430829849152015328148541910225664660765162215162619269055964197261849800501151125098472458322
| 2025-04-16T20:56:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,200.315877
|
[
[
-0.63134727,
0.21960697,
-0.96658216
],
[
0.80223826,
-0.03717402,
1.26519315
],
[
-0.17512598,
-0.18484041,
-0.29367863
],
[
-3.35830851,
-2.47600322,
-2.67957643
],
[
1.88491584,
4.38195751,
1.96915419
],
[
1.82687717,
-0.05809761,
1.45853441
],
[
1.54560545,
-0.44102079,
-1.03539988
],
[
-1.89485497,
-1.40442843,
0.28235536
]
] |
[] | null | null | null | null | null | -27.548538
| 5.160623
| 2.475945
| null |
CO_3066107169184920864075398
|
3066107169184920864075398988343634405472387193347159552076768819876225673188407610086952737426269657468479256098015607094565417357421900550539590605760832
|
6526568934350227754191472607692193834417749852847819491188493644513213328283728167669729544529699509643710426690168707065063540686905597187194938011958672
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.33170266,
0.02581036,
-0.33295481
],
[
0.28297776,
0.28358643,
0.63300517
],
[
-0.76688664,
0.85999368,
-0.9685491
],
[
3.1250485,
-1.12730893,
-0.41150858
],
[
3.75360231,
-0.34680141,
-0.34941788
],
[
4.50611378,
-1.00194455,
0.01169659
],
[
3.19682484,
0.22318881,
0.50397536
],
[
4.33592532,
0.36980529,
-1.05175647
]
] |
[
false,
false,
false
] |
C2H5O
|
C2H5O
|
A5B2C
|
[
"C",
"H",
"O"
] |
[
0.25,
0.625,
0.125
] |
[
6,
8,
1,
1,
6,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4091"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4992633095915891566745129
|
4992633095915891566745129618571042773337266829751313375191569478372774109032237858311132921540012125708434791549157299025279473814908356781150157164473891
| 2025-04-16T15:44:44
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,360.747272
|
[
[
-4.57555474,
-2.42251694,
4.42244028
],
[
0.79201238,
2.49727372,
-3.96638125
],
[
0.17693751,
-0.06500051,
-0.12254979
],
[
-0.47818258,
-0.1299935,
-0.27260733
],
[
-0.9053435,
0.69721351,
-0.17466443
],
[
-5.58775924,
1.48944627,
-1.83020538
],
[
8.04323037,
-1.10023388,
0.45710828
],
[
1.29496898,
0.11181983,
0.99304853
],
[
-0.36505713,
-0.04689679,
0.47603127
],
[
0.46404182,
0.19602464,
-0.08427944
],
[
-0.45784135,
0.11733096,
-0.39815147
],
[
2.34175279,
-1.27943777,
-0.21772162
],
[
-0.74320532,
-0.06502954,
0.71793235
]
] |
[] | null | null | null | null | null | -52.287123
| 8.130991
| 2.675718
| null |
CO_4205919113345830710243889
|
4205919113345830710243889231195745833144254610948937240468248541319601350128481055461166046678505155231529270952877277042125812905786933367913146807260152
|
12492534262018920345307910866901773216298314920900308336646644372081120819199448013723665179010049800492835715321319348841206583269813467861952036521527928
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.69285365,
-0.4151094,
0.8365164
],
[
1.51557295,
-0.0187111,
0.12239821
],
[
-0.03753605,
-0.75535488,
1.54759677
],
[
2.47396747,
1.69629449,
-0.69653096
],
[
2.33425436,
0.2169294,
-1.82514444
],
[
2.41628759,
0.58555792,
-0.79146302
],
[
3.52475988,
-0.04130491,
-0.35822131
],
[
4.0814403,
-1.16448077,
-1.22161149
],
[
3.63006749,
-2.15167155,
-1.06810259
],
[
3.85004626,
-0.93531844,
-2.26939278
],
[
5.17391168,
-1.30431479,
-1.03476475
],
[
4.11903455,
1.18084577,
0.39974591
],
[
3.83378052,
0.10852793,
1.09706057
]
] |
[
false,
false,
false
] |
C6H6O
|
C6H6O
|
A6B6C
|
[
"C",
"H",
"O"
] |
[
0.46153846153846156,
0.46153846153846156,
0.07692307692307693
] |
[
6,
6,
1,
1,
1,
6,
6,
6,
1,
1,
1,
6,
8
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_32"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4992925537983452759622685
|
499292553798345275962268589369868133465064793113292632238569973550199042892395132734593039737653019678382222874835919782429707039802500105615927425792127
| 2025-04-16T18:01:36
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,187.002002
|
[
[
-3.2580964,
6.92476932,
5.82333768
],
[
-0.72732937,
-0.31915862,
-0.20315023
],
[
-1.90019664,
-1.8215079,
4.46330575
],
[
3.24268585,
-5.20757065,
-4.37986972
],
[
-0.09320074,
0.97156158,
0.13170229
],
[
1.1460653,
-1.41901697,
-1.37022689
],
[
0.84716719,
2.26914036,
-3.22426234
],
[
0.74290481,
-1.39821712,
-1.24083654
]
] |
[] | null | null | null | null | null | -26.931151
| 9.616594
| 4.058293
| null |
CO_1029851543823774992475924
|
10298515438237749924759242813409701813153619548948004362054674451449835168727806703234366918720442337617963432555429609122572527217370043215036197868105057
|
11458826215759552212693471092595076939005982866985882038391558701647761736215351550925455548179311984062773460972898437212617548425229927251295029836097172
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.81988835,
2.32924028,
2.02426398
],
[
0.75560112,
3.19784158,
2.66844261
],
[
5.57014889,
-3.39857374,
-2.92371702
],
[
1.29414021,
1.61613142,
1.26359302
],
[
5.85543112,
-2.4931732,
-3.40381869
],
[
6.05201457,
-4.30162426,
-3.12193948
],
[
5.12632491,
-3.74533361,
-1.75065211
],
[
1.97386705,
0.82682292,
1.26899429
]
] |
[
false,
false,
false
] |
C3H5
|
C3H5
|
A5B3
|
[
"C",
"H"
] |
[
0.375,
0.625
] |
[
6,
1,
6,
6,
1,
1,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2438"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4994397502179952621756998
|
4994397502179952621756998118442667257793625041336791732977414791563975581289943003647789864056935609018257975254494481208724079177066857067260595566687420
| 2025-04-16T20:03:00
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,163.910384
|
[
[
1.25494209,
-2.76603837,
0.38644182
],
[
-1.96096087,
3.09984121,
-0.59309907
],
[
0.77104861,
-0.33828552,
0.19382631
],
[
0.72916218,
1.32896634,
0.54537789
],
[
-0.53687523,
0.27499607,
-0.55041771
],
[
0.28581471,
-0.72891242,
0.85050795
],
[
-0.54313149,
-0.87056732,
-0.83263719
]
] |
[] | null | null | null | null | null | -21.636763
| 3.715663
| 1.792369
| null |
CO_1007039054360253743747760
|
10070390543602537437477609647291142008674194355594565568404874313846377393424976184819176833597487116817670844509476141498119074756566568017108410451113608
|
11824232666261959255995764037202494660543076742038317185641050037619819523976619686345934218548216723824739046371802095225595976491105331340774499486663220
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.01703165,
-0.36694943,
0.13516259
],
[
-0.39019541,
0.4581301,
0.02169462
],
[
0.87734791,
-0.1025112,
0.37348014
],
[
3.93493224,
0.35092981,
-0.1659266
],
[
4.04134961,
-0.18755585,
-1.09764166
],
[
4.656698,
0.01289861,
0.54962921
],
[
3.86045296,
1.46170295,
-0.01533887
]
] |
[
false,
false,
false
] |
CH5O
|
CH5O
|
A5BC
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] |
[
8,
1,
1,
6,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7763"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4997170653357262503816336
|
4997170653357262503816336334147732102557489032479203660745077372073244505762114300950205645264203335283019304720666666573640428248382771524781044649737305
| 2025-04-16T16:10:20
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -12,508.336545
|
[
[
1.59222374,
-0.10611734,
-0.25572951
],
[
-1.36109034,
-2.91867555,
0.01294107
],
[
-0.07654954,
-0.36377004,
-0.04960343
],
[
0.05012857,
-0.38441883,
-1.80981138
],
[
0.43288665,
1.87927779,
-1.08789421
],
[
-0.95282633,
0.93574677,
0.20882434
],
[
-1.45000688,
-1.70078891,
2.6082416
],
[
1.08547027,
-0.12006231,
2.23250319
],
[
2.5190472,
0.50751852,
0.86548808
],
[
-1.55322242,
1.83303029,
-2.55007615
],
[
-0.39933823,
0.45114673,
-0.32161769
],
[
0.29424691,
0.21307931,
1.72813164
],
[
-0.65503681,
2.07742973,
0.36803755
],
[
0.14268787,
-0.70963423,
-0.22445979
],
[
0.20043631,
0.98980883,
-0.80374082
],
[
0.10883569,
-2.55387,
-0.74502397
],
[
1.40911842,
0.14664193,
-0.71433407
],
[
-0.93856638,
-0.2806412,
0.48856111
],
[
-0.44844473,
0.10429852,
0.04956244
]
] |
[] | null | null | null | null | null | -62.703516
| 3.503625
| 1.85669
| null |
CO_2098304447594489852953864
|
2098304447594489852953864819339031359800454692617874916640067890502159538743563317704022548333251918002555815466086914650590434830593063058179419734936452
|
390019841314838595906142916636791838727274983434879161855080619281635145101979633883413437763157490709515361265200361925754634551486495441762725854595631
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.86818373,
-0.360951,
-0.61918782
],
[
-0.34527948,
-0.40598617,
-1.36581972
],
[
1.63648535,
0.42088527,
-0.75360882
],
[
-0.06274103,
-0.6529949,
-2.35150995
],
[
-0.91401856,
-1.35415031,
-0.92016482
],
[
-0.95799395,
0.47086167,
-1.40921759
],
[
0.48299313,
1.10945775,
1.10810559
],
[
0.37463641,
-0.30259935,
0.74298591
],
[
1.39748625,
1.35390115,
1.49621993
],
[
0.08872721,
1.67716704,
0.377856
],
[
0.97204607,
-0.8378455,
1.33845469
],
[
5.32460741,
-0.56854147,
-0.4176522
],
[
4.93109664,
0.19076613,
-1.51573983
],
[
6.42201578,
-0.46964389,
-0.27037773
],
[
4.94505297,
-1.63792828,
-0.38619411
],
[
4.94382961,
1.1881055,
-1.19558037
],
[
5.01443756,
0.03752296,
0.85740062
],
[
3.55273337,
0.23881343,
1.02127304
],
[
3.564543,
-0.07616467,
1.94642424
]
] |
[
false,
false,
false
] |
C4H11O4
|
C4H11O4
|
A11B4C4
|
[
"C",
"H",
"O"
] |
[
0.21052631578947367,
0.5789473684210527,
0.21052631578947367
] |
[
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1,
6,
8,
1,
1,
1,
8,
8,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2212"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4997362610181715097036904
|
4997362610181715097036904983796898745920795727635528053996136753199650863641938240810726553209708159117535861888685836107927302273807687678520913574479496
| 2025-04-16T18:45:06
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,280.567
|
[
[
-1.05469776,
-0.37364299,
-0.35856632
],
[
0.33305883,
0.7831058,
-0.30275021
],
[
0.21581004,
-0.74505175,
1.63412031
],
[
0.63700224,
0.05914014,
-0.47894631
],
[
-0.37740006,
0.21302891,
-0.27890206
],
[
0.25731841,
0.02928218,
-0.20672608
],
[
0.92112305,
-1.69685976,
-2.88578326
],
[
-1.0015313,
0.74423764,
1.32385432
],
[
-0.72642164,
-0.54473982,
0.16236127
],
[
-0.09554305,
1.3160101,
-0.15438005
],
[
0.89128123,
0.21548955,
1.54571839
]
] |
[] | null | null | null | null | null | -37.173576
| 3.47211
| 1.352037
| null |
CO_1836966273736940503939651
|
1836966273736940503939651019194868438493261892811201524065221608888143447855798621995761301942318653856805646326232015802684489332135989305523848726550885
|
4323212164181750541919039428838111722036884957551840058603648271003689679853955839566302362880461490568590685770394831971268852493329070066345487880133494
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.77125478,
0.15384473,
0.63711535
],
[
0.29177189,
-0.17536461,
-0.23892069
],
[
-0.62411482,
-0.47300561,
1.47228591
],
[
-0.96005182,
1.1822859,
1.0010512
],
[
-1.71050754,
-0.22719953,
0.21157895
],
[
0.56951614,
0.64626253,
-0.6695443
],
[
4.69948917,
-0.16528071,
-0.56148125
],
[
3.73691524,
0.16388691,
0.23166089
],
[
5.61251031,
-0.69420084,
-0.14273048
],
[
5.26582323,
0.60424537,
-1.11016563
],
[
4.24663741,
-0.71994608,
-1.54847931
]
] |
[
false,
false,
false
] |
C2H7O2
|
C2H7O2
|
A7B2C2
|
[
"C",
"H",
"O"
] |
[
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] |
[
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1779"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4989172266603992668454129
|
49891722666039926684541290577080544878527943873162258097152570299054557200159455724630070739786375630745189799609230662526629470523726023365492941956602
| 2025-04-16T16:08:11
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,275.77073
|
[
[
1.72358055,
-2.27861003,
-1.57307431
],
[
-1.42389999,
-4.67100904,
0.66902014
],
[
0.19908702,
-0.06597722,
1.28354761
],
[
-0.18569869,
1.60040848,
-1.40132887
],
[
-0.46903947,
0.91150872,
0.63710382
],
[
0.45765513,
0.07270135,
-1.15971517
],
[
-0.975013,
-1.51570104,
3.90938997
],
[
2.9336229,
4.54662088,
0.73496809
],
[
-2.42101108,
-0.02779206,
-1.04889718
],
[
-0.32884853,
-0.33134766,
1.14676124
],
[
0.16363763,
0.87670738,
-3.19832049
],
[
0.32592753,
0.88249024,
0.00054514
]
] |
[] | null | null | null | null | null | -44.052343
| 5.460594
| 2.665439
| null |
CO_8774868418643566646543810
|
8774868418643566646543810556873470979092783419344871090906028807399225459000650588553521143733778854974221358351802641793576469120669522830795071742064200
|
3047620301732538568002375497898634386574925760231659978489585878249698085868177063922722979103641629653431444588500826040953274872005602350320575520672518
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.88312228,
-0.52848331,
0.16917046
],
[
0.57648755,
-0.45883185,
-0.53332555
],
[
2.12178289,
-1.52401484,
0.48981997
],
[
0.23436339,
-1.56917273,
-0.29110813
],
[
-0.12115789,
0.07290944,
0.08021169
],
[
0.36078272,
-0.18234574,
-1.54217851
],
[
3.44075045,
0.24821917,
-0.16728716
],
[
2.19879966,
0.75691606,
0.56067588
],
[
4.36275566,
-0.02355719,
0.5531972
],
[
2.46818841,
1.27968394,
1.46332353
],
[
3.87174491,
0.35825597,
-1.08099473
],
[
1.51998242,
1.37590298,
-0.02060932
]
] |
[
false,
false,
false
] |
C4H8
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6242"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4985814667496373336374265
|
4985814667496373336374265738659044114612475479736721752113576281464561848172550927222422102616543749356596374124531921690220584982630649225339218638281396
| 2025-04-16T17:24:20
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,149.075949
|
[
[
2.03712868,
0.57997381,
2.53776344
],
[
-0.25919261,
0.01099132,
-0.77372954
],
[
-0.00524206,
-0.70463526,
0.03629202
],
[
-1.77176771,
0.11354677,
-1.80095512
],
[
-0.66793118,
2.31487552,
-0.04711602
],
[
2.11561269,
-2.58879584,
1.03814254
],
[
-1.4486078,
0.27404367,
-0.99039731
]
] |
[] | null | null | null | null | null | -19.498816
| 3.500774
| 2.148962
| null |
CO_6216210533025709155751110
|
6216210533025709155751110981575210385305784115521350198997945210018975636833594780627346172687396800803083510666678009020278826969418034349236773589311115
|
9307578737526557413320320140382447564265566474376924038066593889268616012421257006630508079385052869222351625676793356037230701017777655920121504075135170
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.31473743,
0.53239744,
0.9682924
],
[
-1.78351441,
1.44597752,
1.27407592
],
[
-2.24714522,
-0.18813065,
1.76966003
],
[
-3.11833947,
0.47597327,
0.33264329
],
[
6.27569858,
-1.73703997,
-1.23746117
],
[
6.12927233,
-0.50269892,
-1.11454484
],
[
7.08324237,
-0.3506581,
-0.39622157
]
] |
[
false,
false,
false
] |
C2H5
|
C2H5
|
A5B2
|
[
"C",
"H"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
6,
1,
1,
1,
1,
6,
1
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4668"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4982441313698528890880562
|
4982441313698528890880562149443316765668665127408841408464310163556514824893182882544740648258627693980450899052110818412108115405408405115716822389804965
| 2025-04-16T17:33:30
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,229.621932
|
[
[
0.26681822,
0.46951277,
-0.22884797
],
[
-3.74967481,
-0.92072997,
-0.17113997
],
[
0.21881347,
-0.25989925,
-0.13383889
],
[
0.41061318,
0.12284952,
0.69424773
],
[
1.27072669,
-0.20209902,
-0.14682635
],
[
-0.35578588,
8.18762498,
-1.96541448
],
[
2.27586489,
-8.0328655,
2.09753859
],
[
-0.33737577,
0.63560646,
-0.14571866
]
] |
[] | null | null | null | null | null | -27.382327
| 8.608493
| 3.087237
| null |
CO_1285056983832698140657384
|
12850569838326981406573842125043027691591452137598355196749946447159874524221041425588898539755538649295969482534036394683151545064693929795033112675986900
|
5955131241347757693879088239428450794391987761056197053996150137289728251085427958361004046619707843136551918559750231551601165470372012457526427037127686
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.99830157,
0.07715733,
0.13008159
],
[
-0.21257168,
-0.13062998,
-0.12273354
],
[
1.67370743,
-0.70741894,
-0.23983281
],
[
1.2554289,
0.37068864,
1.16446679
],
[
1.13426307,
1.1129351,
-0.44473668
],
[
3.46273769,
0.56893744,
-0.13293498
],
[
3.7058072,
-0.46727344,
0.1315952
],
[
2.48638483,
1.01507758,
-0.58654971
]
] |
[
false,
false,
false
] |
C2H4O2
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5,
0.25
] |
[
6,
8,
1,
1,
1,
6,
8,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4160"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4987973029418452812694687
|
4987973029418452812694687785562510493613240940150635949283944414839793473301359484173584916875754698812275008940680706686321206151684081117468669818260620
| 2025-04-16T18:14:37
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,150.809988
|
[
[
0.89906802,
2.63788331,
-3.17614794
],
[
1.31132101,
-0.76781592,
2.24460869
],
[
1.24800646,
0.04305314,
-0.07480699
],
[
-0.00657841,
0.03411758,
0.01067693
],
[
-0.00615691,
-3.91241373,
3.14782657
],
[
-3.44566017,
1.96517561,
-2.15215726
]
] |
[] | null | null | null | null | null | -18.175017
| 5.021537
| 2.959643
| null |
CO_1232909989324962089232625
|
12329099893249620892326259779887034092237052154496494248236588643871950787186486484869786158540559853555618779898257833189438847383831928380057055983103088
|
10687067929479400910858629727351580206591775533192719486070545527732704387981712566199366160624921300429366913460091762424406876455897099637426633454362043
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.04039428,
0.51615014,
-0.60780726
],
[
0.58774456,
-0.34535119,
0.27797652
],
[
-0.40998176,
-0.70741422,
0.65294675
],
[
3.98248755,
-3.379439,
0.11383681
],
[
2.13730465,
0.20208325,
0.19851686
],
[
3.22239339,
-0.35628979,
0.79790991
]
] |
[
false,
false,
false
] |
C3H3
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
1,
6,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3994"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4987866337501361945028539
|
4987866337501361945028539876200821158628252485735993790026697132657454205051597564163897352279150596293420920207559889543672223595057235548381415455537010
| 2025-04-16T18:14:35
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,245.475457
|
[
[
-1.09892974,
-1.71206561,
0.24927707
],
[
-0.70475369,
-0.81102654,
0.38610414
],
[
0.26927751,
0.18911216,
-1.03195908
],
[
0.50749571,
1.07545813,
0.84614514
],
[
1.54380258,
0.11078744,
-0.6426388
],
[
-2.27030609,
1.13670454,
0.30549289
],
[
1.31790462,
-2.01655425,
0.4676989
],
[
0.9069958,
1.76390377,
0.21875788
],
[
-0.47148671,
0.26368035,
-0.79887815
]
] |
[] | null | null | null | null | null | -29.517912
| 2.557286
| 1.708999
| null |
CO_3194040404442924568176776
|
3194040404442924568176776354471260483416882272098507415961436557102494249146408663039183996303842956102072212106114975745492957229261295921812453190704968
|
9717957300754756439804736201556161683229486247590167877343643905524734319830159079155530691464775184065534711174875806532619448084340585910920607105771815
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.60686474,
0.52964968,
-0.33821057
],
[
0.80291905,
-0.54155067,
0.33792305
],
[
0.23544095,
1.37395361,
0.32061447
],
[
0.12302936,
0.29543253,
-1.3723062
],
[
1.83383901,
0.86524321,
-0.70012759
],
[
3.12033813,
0.6866183,
-0.23822157
],
[
3.40474594,
-0.51408931,
0.16371534
],
[
2.77388353,
1.09185264,
0.73296622
],
[
2.9883054,
-1.36399253,
-0.07458551
]
] |
[
false,
false,
false
] |
C2H5O2
|
C2H5O2
|
A5B2C2
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] |
[
6,
8,
1,
1,
1,
6,
8,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8848"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4987679846902885760354648
|
4987679846902885760354648945152602622279261535879551607887585569448896755952911013153403102488841380593491087707522842390744566416261090072130340218199670
| 2025-04-16T21:09:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,105.850593
|
[
[
-0.78202633,
2.25707794,
0.59550142
],
[
0.59024162,
-2.78840196,
-0.99289396
],
[
0.1917847,
0.53132402,
0.39739254
]
] |
[] | null | null | null | null | null | -5.752242
| 3.01818
| 2.056888
| null |
CO_5131924530540473691364026
|
5131924530540473691364026617946516696864497431427309981246459521808081180392657496209090398681787822266606084040580930451650841672633045360759307328626286
|
3196779953684272780919569111071147717598203718229095155094886777180931561591916615792389685836020207284355368367058042570889624717805422751984643599520922
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.72896338,
-1.52600738,
-0.86899168
],
[
3.42656404,
-0.11818783,
-0.36929964
],
[
4.33849658,
0.2143323,
0.42404953
]
] |
[
false,
false,
false
] |
HO2
|
HO2
|
A2B
|
[
"H",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
1,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4088"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4990651917954674468553264
|
4990651917954674468553264386073346117803736553237298433345251884163945969627178874039421656436422996521404185548409128799910995867231393395542402590844639
| 2025-04-16T17:29:10
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -12,340.510549
|
[
[
1.88742996,
2.46955903,
-0.97314017
],
[
-0.55739099,
0.02618709,
-0.17728519
],
[
-2.51755215,
-0.95354212,
2.16875208
],
[
0.97996211,
-2.82559247,
-0.88080771
],
[
0.02105204,
1.31641275,
-0.21780571
],
[
-1.92177167,
-0.14665196,
-0.80871572
],
[
-1.72609737,
-2.85376138,
-1.14753193
],
[
-1.11563546,
0.28398594,
1.12512201
],
[
4.95000353,
2.68340312,
0.91141233
]
] |
[] | null | null | null | null | null | -36.136206
| 5.703846
| 2.742496
| null |
CO_7722250439827142064022960
|
7722250439827142064022960751013423173322086217909404955731640542083001818321872633733447908272898835547227645651334326912023253058079110867007238482993411
|
4262510447542123378353262739869830359227543464804378837797945820566980837517800765136902749027416684693613264578724889804277856483963142935063895100974142
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.66306661,
0.0697718,
-0.38218216
],
[
0.84381975,
1.08210059,
-0.81516043
],
[
-0.07269499,
-0.1505128,
0.51194568
],
[
1.61561093,
-0.68657462,
-0.8516041
],
[
1.58347142,
-1.63508487,
-0.49378509
],
[
3.6897033,
1.21732375,
0.21794159
],
[
4.26481888,
-1.12643398,
0.01463676
],
[
4.33794612,
0.05916512,
0.07430047
],
[
5.34887269,
0.68424046,
0.42068618
]
] |
[
false,
false,
false
] |
C2H2O5
|
C2H2O5
|
A5B2C2
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] |
[
6,
1,
8,
8,
1,
8,
8,
6,
8
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2513"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4990665952532747451846993
|
4990665952532747451846993229083982444991620757532426470656462354960333132268452739218246567678273414504182149901124356775786971320692570073630243893409462
| 2025-04-16T19:56:42
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,167.42002
|
[
[
3.3229962,
-1.69998857,
0.87186693
],
[
-3.2352645,
1.56928179,
0.24020116
],
[
-1.00215928,
-0.16583235,
0.27153457
],
[
0.48947999,
0.81605287,
-1.12784749
],
[
0.16631023,
-0.35822709,
-0.15992701
],
[
0.26512768,
-0.1593882,
-0.09736728
],
[
1.0644056,
0.3517739,
-0.18612014
],
[
-1.07089592,
-0.35367235,
0.18765926
]
] |
[] | null | null | null | null | null | -24.124948
| 3.833069
| 1.624256
| null |
CO_1189336702535603619588183
|
11893367025356036195881833077009970393159767697719016099038579447222995586969474134597050424663502228097790937271177770694118088476748698609891633839631922
|
149147077514125994294119133331633095148691170595311160558550507391914505344887712544761606100859773700276675453959466565988600960620383612747394718476746
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.12542882,
-0.61744664,
0.50431922
],
[
-0.28492966,
0.43086927,
-0.319025
],
[
1.23040094,
-0.91597312,
0.32912001
],
[
-1.41192274,
0.33674456,
-0.11525823
],
[
-0.08184961,
1.42307592,
0.18554563
],
[
-0.04872432,
0.53816376,
-1.39072651
],
[
4.73860661,
0.29843486,
-0.54298107
],
[
5.47404922,
0.54274921,
-0.67360545
]
] |
[
false,
false,
false
] |
C2H6
|
CH3
|
A3B
|
[
"C",
"H"
] |
[
0.25,
0.75
] |
[
6,
6,
1,
1,
1,
1,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_849"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4991206652822829126129304
|
4991206652822829126129304241718426452169331634009772169918391758609544185629122823672760220613687601413701858882491374351056837409780596152104481261780379
| 2025-04-17T18:26:41
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,208.834735
|
[
[
-1.47300298,
-1.21862844,
-2.27537767
],
[
0.44831458,
-0.35099673,
3.42800629
],
[
0.37177111,
0.08931557,
-0.53882588
],
[
-12.6414197,
4.1975196,
-1.96472569
],
[
10.87605544,
-2.61126776,
1.3767703
],
[
2.4173343,
-0.10713144,
-0.02992708
],
[
0.00094725,
0.0011892,
0.00407972
]
] |
[] | null | null | null | null | null | -20.31307
| 13.464205
| 4.89508
| null |
CO_6240579080656585368732532
|
624057908065658536873253217978409539334173980627231297571143415274215539039741547000122033477064940511330876848395302934182018996353671710956394061443671
|
640448705430993223903146413598295816439182925155070959964610211832981559600913009755524076991581916188887816647613860371799572348814475567640659477355384
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.7275309,
0.69667593,
-0.28060689
],
[
0.47211286,
0.78823044,
0.2252764
],
[
-0.0666301,
1.49523379,
-0.15682442
],
[
2.66886852,
-0.64819662,
0.17636892
],
[
3.7110061,
-0.8917754,
0.31452155
],
[
0.62944144,
0.32698367,
-1.68512577
],
[
-0.19264627,
-0.75641302,
-5.48367003
]
] |
[
false,
false,
false
] |
C2H3O2
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
8,
1,
6,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1971"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4979507729120491084751525
|
4979507729120491084751525074878922421511598482635150157437355953398035057383100949000488115667200343190334410575670178017637114443298965128017053539894681
| 2025-04-16T21:56:50
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,150.897776
|
[
[
3.95153288,
-2.01132434,
-3.73508105
],
[
-4.14547425,
-0.9658665,
0.74605036
],
[
-3.96451272,
-0.58398003,
2.15628315
],
[
2.32208977,
1.6814979,
0.31394402
],
[
1.83636432,
1.87967297,
0.51880352
]
] |
[] | null | null | null | null | null | -19.284256
| 5.797488
| 4.046426
| null |
CO_1040271669857981474080394
|
10402716698579814740803948572430987708589649131069449710491843890713881551752973444028246431117161193068411584798019457945961929052664308896929089151483385
|
10135863274543757241536123264126853118530830143359913308479754517837989804661304216788454191844909073532711096310473230418759203690984058851445723947156804
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.17257447,
0.04171301,
0.22899879
],
[
0.18620568,
-0.42730461,
-0.14642619
],
[
3.56873261,
0.39201138,
-0.71230084
],
[
2.43085967,
0.38865845,
-0.02327152
],
[
2.20115622,
1.26201136,
0.58500167
]
] |
[
false,
false,
false
] |
C2H2O
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
6,
8,
1,
6,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2214"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4976328765963569761333727
|
4976328765963569761333727955155443302974007035723545243144091791455883774019749196848811774907634906649619277541129446472512394042729359464544231422735558
| 2025-04-16T20:23:59
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,405.105129
|
[
[
-2.45277215,
1.77023709,
-1.68002864
],
[
0.54336935,
1.50201538,
2.1408416
],
[
0.29395169,
2.04885955,
0.24044505
],
[
0.99837578,
-4.65790068,
0.60707595
],
[
2.64478554,
1.33620765,
-5.45285586
],
[
-0.60710475,
-1.20819384,
-0.85147592
],
[
0.04238786,
1.71709305,
0.1069778
],
[
-0.78380403,
0.1782359,
1.0780883
],
[
-1.23939916,
-0.05690681,
0.95846529
],
[
-1.08916421,
0.3269811,
-0.14782856
],
[
-0.74281676,
-0.28908075,
-0.47122238
],
[
-0.14657162,
0.32459409,
-0.909997
],
[
-0.73039175,
0.40160894,
-0.22283474
],
[
0.71060769,
0.62376872,
0.0632194
],
[
2.55854653,
-4.01751938,
4.54112972
]
] |
[] | null | null | null | null | null | -56.512613
| 6.580918
| 2.459721
| null |
CO_1359765534195434210130904
|
1359765534195434210130904981201429298310335586880389356821593471248758341133751247177899297628104496778924642376574779267369755640657605086571260988130309
|
9564264289535928075051641365006620555506087892900098713939405330975849033744261716612070295844888267508441254841775176212150204464960418353169455047942099
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.27185848,
-0.61668548,
-1.00937559
],
[
0.74918644,
-0.48607788,
-0.8691132
],
[
2.49066042,
-1.74850812,
-0.89129015
],
[
-0.05306581,
-0.23344442,
0.48678431
],
[
0.4455258,
-0.47878828,
1.80469821
],
[
2.43579811,
-0.20091203,
-2.02046357
],
[
-0.92012149,
-0.91105213,
0.20058804
],
[
1.56839366,
-0.44690249,
1.67044932
],
[
0.08911661,
-1.06119195,
2.60865814
],
[
3.3110126,
0.41512533,
-0.383756
],
[
4.19800682,
1.75486272,
-0.37353783
],
[
4.73228531,
2.03243216,
-1.26560694
],
[
3.80506334,
2.60686215,
0.16961579
],
[
4.9009203,
1.2835054,
0.30546813
],
[
3.86223336,
-0.24326502,
0.42613749
]
] |
[
false,
false,
false
] |
C5H8O2
|
C5H8O2
|
A8B5C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5333333333333333,
0.13333333333333333
] |
[
6,
8,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
8
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6828"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4983915176885752825063523
|
4983915176885752825063523614049597010995545251971930461886323650230554077822394211820934771586556857152591849914265165621571378176594117138698665715016256
| 2025-04-16T17:49:49
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,406.316356
|
[
[
-0.37281465,
0.4013204,
-5.1520743
],
[
-1.73795701,
0.55168504,
0.71842217
],
[
-0.7872959,
0.93322918,
0.50357426
],
[
0.75086167,
-1.60025132,
4.22372929
],
[
-0.02271149,
0.10511809,
-1.52730834
],
[
1.23526309,
1.82706092,
-0.59616304
],
[
-6.60603088,
2.67375287,
2.41090074
],
[
-0.35922893,
-1.02025988,
1.05240249
],
[
0.35406973,
0.11939799,
-0.2360069
],
[
5.84729716,
-2.52071211,
-1.48661837
],
[
-2.92435154,
2.97867022,
-2.7015234
],
[
4.04489524,
-2.77258192,
0.50365346
],
[
0.72674669,
-0.55499949,
0.89337957
],
[
-0.14874318,
-1.12143003,
1.39363236
]
] |
[] | null | null | null | null | null | -54.666002
| 7.523366
| 3.27461
| null |
CO_4246968754915992637450748
|
4246968754915992637450748852416822803512302136077278717662291280915989078671588544613365558167548573564097321284156261113195474690541237108687177478845101
|
667314290128655344087530328501214835885737087112939735030982326662231133221030618582545008665739570924758781259044347648814884047882067498735313765979695
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.37955784,
-0.58579504,
2.22051131
],
[
1.31492375,
-0.42545243,
0.8851312
],
[
0.95513629,
0.39873927,
-1.64314253
],
[
1.07289202,
-0.08200617,
-0.49154093
],
[
0.34459388,
1.29631737,
-1.34007517
],
[
4.94125762,
0.03444328,
-0.34528423
],
[
4.73623743,
-0.94789763,
-1.38073627
],
[
5.28543173,
1.00577409,
-0.87311201
],
[
5.69470958,
-0.31921761,
0.3880137
],
[
5.50516161,
-1.29410335,
-1.61335064
],
[
3.72771105,
0.28593381,
0.54431049
],
[
2.93974476,
1.32979892,
0.52493616
],
[
3.20676269,
-0.62877102,
0.82540146
],
[
1.43845141,
-1.66344782,
2.25523808
]
] |
[
false,
false,
false
] |
C6H6O2
|
C3H3O
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] |
[
6,
6,
6,
6,
1,
6,
8,
1,
1,
1,
6,
8,
1,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5402"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4974320894782896111869878
|
4974320894782896111869878863664046771840161809631564308180632750283478730804287294828799292883801336389232124459430649091775484414190979282042241276213890
| 2025-04-16T17:29:32
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,097.344908
|
[
[
-0.27587952,
-0.06357407,
-0.88728815
],
[
0.27658354,
0.06355102,
0.88705955
],
[
-1.69024934,
0.56470762,
-1.04190871
],
[
1.07409769,
0.28821426,
0.69799893
],
[
0.61544764,
-0.85289883,
0.34413838
]
] |
[] | null | null | null | null | null | -11.979433
| 2.064319
| 1.269332
| null |
CO_2041106963127743004537208
|
2041106963127743004537208128893150361186634739318542777361556711457835097764288704861624922418028995184686501959547250988654976698986788571465932079648802
|
10756513325870574323879582012384382203477010060731832902257274346812636820937197787179415519621397537163100574556591773330951445314049220312763516016335418
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.85876305,
-0.18307432,
1.18547055
],
[
-2.09016803,
-0.23696485,
0.44454015
],
[
4.30782833,
0.10776802,
-0.09756087
],
[
3.36958364,
-0.15417374,
-0.7096708
],
[
4.91136522,
-0.70991571,
0.24216365
]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
1,
1,
6,
1,
1
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5709"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009377177342289867936243
|
10093771773422898679362433710552008783467576064066628945787092617346361135753850259888591144375567442810167841229251973788963000165901345024375000079572083
| 2025-04-16T18:07:29
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,222.484028
|
[
[
-0.58239514,
0.26633734,
5.06945536
],
[
-0.01343352,
-0.38537484,
-5.72028835
],
[
0.05171794,
0.33347333,
1.4989649
],
[
0.40829953,
-0.21031759,
-0.8666755
],
[
0.16714485,
-0.13354128,
2.6030979
],
[
0.4180201,
0.92130503,
-1.70082292
],
[
-0.62968919,
-0.24950983,
-0.22259377
],
[
0.01381147,
0.15873387,
-0.17699246
],
[
0.16652397,
-0.70110603,
-0.48414516
]
] |
[] | null | null | null | null | null | -31.91946
| 5.733271
| 2.196717
| null |
CO_5974556465831735568152211
|
5974556465831735568152211738791819040807840133541599855874634478830467004775118518456686873811840735622982244558330020368575227195652801165313331250105055
|
6925713130260858795063809977591813842355880025242480900728066981447199157655348305147368336160460755693352600243180430249607714667687712283854850423652829
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.16867056,
0.11739834,
0.47930507
],
[
0.30281732,
-0.12938455,
-0.64917462
],
[
-0.07579344,
-0.1202544,
1.46407488
],
[
0.03706407,
-0.07548356,
-1.66996792
],
[
3.89980088,
0.00881617,
0.88471424
],
[
3.70360314,
-0.00197527,
-0.47904042
],
[
2.67224296,
0.04313061,
-0.82249726
],
[
4.16537483,
0.96629844,
-0.79784029
],
[
4.30872397,
-0.75238115,
-0.98353631
]
] |
[
false,
false,
false
] |
C4H5
|
C4H5
|
A5B4
|
[
"C",
"H"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
6,
6,
1,
1,
6,
6,
1,
1,
1
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7839"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009454529348108170573310
|
10094545293481081705733105120623792378131945573011109944289952239036137622995430709951235489757457007328178928634988907495143320044396828280000741230271583
| 2025-04-16T18:29:07
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,223.52253
|
[
[
2.9737811,
-0.56414003,
0.11553392
],
[
3.19982272,
-1.28814151,
1.02594597
],
[
-0.38670094,
-0.19418013,
0.40216225
],
[
-5.89749812,
1.96777453,
-1.5618517
],
[
-0.562258,
0.9516895,
0.18503354
],
[
5.02614189,
-0.73938652,
-0.64239776
],
[
-2.45401589,
1.51147498,
0.42432091
],
[
-1.35426679,
-1.98378912,
0.20563272
],
[
-0.54500596,
0.33869829,
-0.15437985
]
] |
[] | null | null | null | null | null | -32.957962
| 6.410304
| 2.872686
| null |
CO_2941854246066945604915732
|
2941854246066945604915732400434269641171369904732196077457158324372067501414011945610679328227108215311370722604279367612966813989274405446614305471524996
|
1070925262659410085169605458890255001202399541089787981716971957459370350723625394428495922790272343811086792641878559923409436704033226310331763895197877
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1974221,
0.06670877,
-0.00957182
],
[
-0.91891629,
0.28581703,
-0.34846103
],
[
1.26925149,
-0.08904408,
-0.0087488
],
[
-1.77372974,
0.62672912,
-0.59653804
],
[
4.63979017,
-1.77795553,
0.13834918
],
[
4.54791466,
-0.65633106,
0.20719782
],
[
3.77376191,
0.32941789,
0.14935229
],
[
5.64886767,
-0.06606499,
0.13080986
],
[
2.97991706,
1.0011436,
0.35379572
]
] |
[
false,
false,
false
] |
C4H5
|
C4H5
|
A5B4
|
[
"C",
"H"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
6,
6,
1,
1,
1,
6,
6,
1,
1
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1599"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009568993567485110997457
|
10095689935674851109974576871100041654955515203308329208699980686053227277554429167862141013322541506057944523084285981340825678773133690640538825781245402
| 2025-04-16T18:49:39
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,144.982299
|
[
[
-1.41330317,
-1.27404401,
-0.54683132
],
[
1.35109932,
0.73921673,
1.03414344
],
[
-0.48580795,
0.54683342,
-0.0577738
],
[
-1.09307234,
2.01782101,
4.32335772
],
[
0.6097904,
0.45657131,
-0.46984445
],
[
1.03129374,
-2.48639846,
-4.28305159
]
] |
[] | null | null | null | null | null | -16.426617
| 5.058683
| 2.569502
| null |
CO_3808101243873695581698615
|
3808101243873695581698615722886705110951806657250133260805185446664640567871160002515197389293594253198782862298838162785766907632573730248049890249955091
|
3509897099878611115405103601355409135384036883523161079066323285557442717393721766720575097821366077578094291061576768171022547366897527652737012562018541
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.07994967,
0.04299535,
0.02400308
],
[
0.56147676,
-0.341211,
-0.99055549
],
[
1.27932371,
-0.98385113,
0.50820174
],
[
3.18361261,
0.1071111,
0.01764404
],
[
2.90306007,
-0.57765674,
0.67425632
],
[
3.34553077,
-0.30966956,
-0.75796204
]
] |
[
false,
false,
false
] |
CH4O
|
CH4O
|
A4BC
|
[
"C",
"H",
"O"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
6,
1,
1,
8,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_863"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009609657694163044688476
|
1009609657694163044688476918451612395356446792176349276176456867042049880885966548355181156965441818239901054295378916939806674452993239490423301858155523
| 2025-04-16T17:06:23
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,429.347942
|
[
[
0.11874154,
-0.48891718,
1.49503672
],
[
-0.48137255,
-1.16596682,
0.53244411
],
[
-0.26775404,
-1.64050812,
-0.93794635
],
[
0.55767221,
0.33107842,
0.05785997
],
[
2.83862616,
0.4639682,
-0.8583929
],
[
0.65189881,
0.22281743,
0.35119085
],
[
-3.43507727,
2.28939055,
-0.67021591
],
[
-1.15136321,
-1.51474676,
2.37105961
],
[
-0.46341435,
0.46410986,
0.3161111
],
[
-0.02473617,
-0.06467966,
-0.12677663
],
[
0.26769874,
-0.19119497,
-0.00108549
],
[
0.92546598,
0.31719063,
-0.40122696
],
[
-0.2080431,
1.97676893,
-4.00841224
],
[
1.26206048,
-0.50838541,
0.16311507
],
[
-0.19934656,
0.20132272,
0.80865964
],
[
0.11320718,
-0.19960685,
-0.01029651
],
[
-0.50426384,
-0.49264097,
0.91887592
]
] |
[] | null | null | null | null | null | -66.016035
| 4.474178
| 1.579505
| null |
CO_5937131810217131627300612
|
593713181021713162730061232469661214535916153503099601142197036691675229524850214335866211048349588685633257764934280295076742589508700011946613066523712
|
10629275843852054797546573654251244966377098255078736282941836010398167366033058023531205157071241331809858737759553831334061122288505301778128243048021347
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.59167191,
-0.84675691,
0.06709998
],
[
0.43991742,
-2.03188244,
0.53460079
],
[
0.50338909,
-2.77522119,
-0.20495253
],
[
0.12567838,
-2.34497879,
1.53666518
],
[
0.68951,
0.40666128,
-0.1355178
],
[
1.60282638,
0.88808241,
-0.44552959
],
[
-0.13401209,
0.96466413,
-0.23409893
],
[
4.31803725,
1.98252165,
-1.327914
],
[
4.7564833,
0.71216295,
-0.64169828
],
[
3.65901114,
2.55385217,
-0.64368756
],
[
3.74725341,
1.75267938,
-2.23989809
],
[
5.18065276,
2.59132509,
-1.4920295
],
[
4.34806864,
0.22890763,
0.71836566
],
[
5.02314708,
-0.84590985,
1.03237937
],
[
3.43192816,
0.69972767,
1.02576
],
[
5.8222181,
-1.0867293,
0.33230191
],
[
5.03653316,
-1.36266794,
1.95731804
]
] |
[
false,
false,
false
] |
C6H10O
|
C6H10O
|
A10B6C
|
[
"C",
"H",
"O"
] |
[
0.35294117647058826,
0.5882352941176471,
0.058823529411764705
] |
[
6,
6,
1,
1,
6,
1,
1,
6,
8,
1,
1,
1,
6,
6,
1,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1257"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009670732943257270845501
|
10096707329432572708455015071432849704669575598740071458655890049604028330602748618135204694443172896246813225209752584262416724581082275442945731794135643
| 2025-04-16T20:15:15
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,201.038582
|
[
[
1.88068446,
-0.7530846,
-6.52963929
],
[
-1.69307164,
0.76031762,
5.89210877
],
[
-0.18578388,
-0.00725181,
0.63773902
],
[
-1.31743835,
-1.07618087,
-0.51461701
],
[
0.33892927,
1.14771313,
-0.30321766
],
[
1.41690123,
0.18561189,
0.58583464
],
[
-0.23996827,
0.08268222,
-0.34473517
],
[
-0.20025281,
-0.33980757,
0.5765267
]
] |
[] | null | null | null | null | null | -28.271243
| 6.836688
| 2.420165
| null |
CO_7008579908352055709003767
|
700857990835205570900376767577255532778144123043943171625716943252107614788072964509518240201688285576178267951332040235172998228559250310257819502277733
|
3913789654422499052703841591955964684938306343177576887965876206195480626074728148430264605504793059711342957085419474301719202469085611016725790740862494
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.81741046,
0.01544259,
-0.50675495
],
[
-1.11889278,
0.25610193,
0.55303833
],
[
-0.66415946,
-0.93751599,
-1.13412785
],
[
5.77464808,
-0.1965464,
-0.09682
],
[
5.96080623,
0.22927902,
-1.06523292
],
[
6.55340896,
-0.14675695,
0.61492749
],
[
4.88014488,
0.1872011,
0.40430802
],
[
5.62276032,
-1.23908904,
-0.40570959
]
] |
[
false,
false,
false
] |
C2H5O
|
C2H5O
|
A5B2C
|
[
"C",
"H",
"O"
] |
[
0.25,
0.625,
0.125
] |
[
6,
8,
1,
6,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3213"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009819433330608918016760
|
10098194333306089180167605839925691302470105455314967997591704840472052929530205132548668416356504251613427194467230974769882462814750452902061152707970977
| 2025-04-16T16:03:23
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,519.954363
|
[
[
-0.92703422,
0.92436547,
-0.84601805
],
[
1.21490339,
0.70326089,
-0.64725761
],
[
0.3843875,
-0.1650511,
0.1312781
],
[
-0.14462064,
-0.72675657,
0.22195782
],
[
-1.22722052,
-0.2029967,
1.47272613
],
[
1.75735306,
-1.72571335,
1.18752945
],
[
-1.27818392,
1.19998226,
1.70848506
],
[
-0.0249332,
0.54901292,
-0.5868177
],
[
0.46057164,
0.19587445,
-1.17793576
],
[
0.41931897,
-1.12002488,
-1.16926571
],
[
-0.64662789,
0.3747579,
-0.30446726
],
[
0.45311319,
1.19060369,
1.04305339
],
[
-1.11647146,
1.60777139,
0.23421383
],
[
0.0709689,
-0.42525534,
0.47316604
],
[
-0.5864189,
0.12069028,
-0.58279261
],
[
1.03842929,
-0.66246806,
-1.26140179
],
[
0.2648258,
-0.1216818,
-0.09047116
],
[
-0.43748581,
-1.20933586,
-0.78437861
],
[
0.043624,
0.17324473,
-0.16828605
],
[
0.17441772,
-0.1614764,
1.03622009
],
[
0.13566074,
-0.23243836,
0.45540256
],
[
-0.02857764,
-0.28636554,
-0.34494018
]
] |
[] | null | null | null | null | null | -83.953469
| 2.734338
| 1.224764
| null |
CO_1305973017011162060792461
|
13059730170111620607924612380705879796688299446453501294098714417041092744598336871876175380929787836583527952250133512034811396153314274144242471253603104
|
7427666672939374999140830873831670555537481337105652312614099153866229080845860662040673126195894666684487358632686359254379997044836157532385331141501134
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.06011096,
-1.07255697,
0.35630816
],
[
0.4441301,
-0.78224414,
1.69162064
],
[
1.2924595,
-1.42459013,
1.9485056
],
[
0.75628658,
0.2982678,
1.73466111
],
[
-0.29850063,
-0.97374879,
2.40749804
],
[
0.35499203,
-0.66150925,
-0.82882692
],
[
-0.23061311,
-0.40338471,
-2.14886619
],
[
1.47559289,
-0.73765201,
-0.72660522
],
[
0.32723506,
0.41720503,
-2.55498819
],
[
-0.50872356,
-1.23868451,
-2.73541316
],
[
-1.19193728,
0.01937797,
-1.85953065
],
[
4.40702323,
1.75833671,
0.61271364
],
[
4.43741942,
-0.84253795,
0.13277987
],
[
3.46696086,
2.04573697,
0.10255812
],
[
4.70291011,
2.34983206,
1.51239237
],
[
4.99284137,
-1.27997842,
-0.64632185
],
[
3.43959492,
-0.54722451,
-0.28608011
],
[
5.0577564,
0.45386189,
0.61556962
],
[
5.62740225,
1.48491428,
-0.28031323
],
[
4.1665396,
-1.64811456,
0.79957539
],
[
6.53012755,
2.08959438,
-0.15312311
],
[
5.39582497,
1.40592917,
-1.34222356
]
] |
[
false,
false,
false
] |
C8H14
|
C4H7
|
A7B4
|
[
"C",
"H"
] |
[
0.36363636363636365,
0.6363636363636364
] |
[
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 22
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5489"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009877756720971689350036
|
10098777567209716893500368865751365396671584682645269420980389318698495412613769733416808954156085564246504038564786660830753512059015144802577019926291923
| 2025-04-17T17:56:16
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,226.924506
|
[
[
-0.13421434,
0.31727838,
0.29818458
],
[
-0.51916117,
0.64315925,
-0.41109006
],
[
0.9273048,
0.08843152,
-0.44020204
],
[
-0.4046689,
-0.95161968,
-0.31326102
],
[
0.13282413,
-0.09617668,
0.86675881
],
[
-2.3224519,
0.00292085,
-2.0146094
],
[
3.11588043,
-0.98612992,
-0.71537134
],
[
0.50136365,
-0.52833651,
0.88395876
],
[
-1.29687669,
1.51047279,
1.84563171
]
] |
[] | null | null | null | null | null | -27.742739
| 3.345582
| 1.627983
| null |
CO_8793749969231275546963566
|
8793749969231275546963566509465436019723176442804118973387338883447590208567998760962044488665962366067820376110129335886853670296922773601269454884780259
|
2743544037593964960038662658237087446303936775442610331764814063309670037704586714665716614354706680257892603668232830917075023313432494275037561833430505
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.37160919,
-1.57309121,
-0.31495473
],
[
-0.92367367,
-1.71654453,
0.69593423
],
[
-0.61614385,
-1.30469993,
-1.02756106
],
[
-1.76389033,
-2.5217387,
-0.61534831
],
[
-2.16856355,
-0.82455769,
-0.48763063
],
[
4.15312357,
0.62582649,
-0.31243197
],
[
5.15875114,
0.78589768,
0.62036193
],
[
4.19316964,
1.37451072,
-0.98307454
],
[
4.80064394,
1.33055346,
1.28310664
]
] |
[
false,
false,
false
] |
CH6O2
|
CH6O2
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
6,
1,
1,
1,
1,
8,
8,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9025"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1009801608068056721779853
|
10098016080680567217798532266135689804816920812897002859020967630155602726162728282367426192350920466839188014799319855193641305977616040954061253594612000
| 2025-04-16T17:10:24
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,229.195121
|
[
[
-2.57887597,
2.04638922,
0.91442979
],
[
1.94935643,
-1.27474178,
0.12597388
],
[
0.34700263,
0.3781622,
-0.34126683
],
[
-0.40328883,
-0.34699658,
0.24487109
],
[
-0.52471651,
-0.6714063,
-1.60648918
],
[
1.26132068,
-0.06956508,
0.67677027
],
[
0.03293359,
0.50644518,
1.50841555
],
[
0.22074075,
-0.71800994,
-0.17939057
],
[
-0.30447276,
0.14972309,
-1.34331401
]
] |
[] | null | null | null | null | null | -30.013355
| 3.416796
| 1.550252
| null |
CO_3926363265701682771564751
|
3926363265701682771564751930043941994141010452082168558681908176312849108550403200268156864958312727516222203250531928950759305409370205537453687634343226
|
12267134112405253802856707474725366950079130079944494102363960966963382577950551140965197733499138034463118577269929537561781996153484162826617401706606019
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.56059063,
0.1811677,
-0.00687481
],
[
0.72075765,
-0.01590829,
0.42237152
],
[
-1.34336625,
-0.27288554,
0.6707799
],
[
-0.71132404,
1.28324532,
-0.0982819
],
[
-0.69164065,
-0.20206851,
-0.98134446
],
[
0.88567609,
-0.83860926,
-0.07184301
],
[
3.87257054,
-0.15936788,
-0.3206498
],
[
3.5046177,
0.62258287,
0.16076729
],
[
3.6185334,
0.03098733,
-1.21268943
]
] |
[
false,
false,
false
] |
CH6O2
|
CH6O2
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
6,
8,
1,
1,
1,
1,
8,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8353"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4438126533992515090557576
|
4438126533992515090557576107230129105456933404057489652889436250221251870686703417430010158378585145767552527010947417486360965035752607037455204313542680
| 2025-04-16T15:43:19
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,181.129318
|
[
[
-0.40847643,
-1.01297142,
0.48118897
],
[
0.04991817,
0.30446227,
-0.30628109
],
[
0.13945734,
0.70887435,
-0.21339929
],
[
5.57121697,
3.67672006,
1.17886726
],
[
-6.41024162,
-1.5615897,
-1.23999296
],
[
0.9285255,
-0.92684261,
0.22645796
],
[
0.12960007,
-1.18865295,
-0.12684084
]
] |
[] | null | null | null | null | null | -22.079919
| 6.778382
| 2.629563
| null |
CO_1031575766995692753356225
|
10315757669956927533562256846355762676435382725800498620435904829468467491654179444675909885611724520222029618731227960293205284239930991876555059980306416
|
3555880668301004329034868506899484696097844235984226514205585201563830132997771480736524610981330977499218368046638811908529943051350412747660921025945586
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.39102426,
0.04099597,
-0.01329956
],
[
1.02608881,
-0.63080272,
-0.62399295
],
[
-0.12704073,
-0.65733373,
0.72323408
],
[
4.3860706,
0.05807369,
0.0397972
],
[
3.24686051,
-0.04055714,
-0.05138092
],
[
4.83618832,
-0.04539793,
1.04542253
],
[
4.959002,
0.79677641,
-0.64488171
]
] |
[
false,
false,
false
] |
C2H4O
|
C2H4O
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
6,
1,
1,
6,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3551"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4439569598301986705423064
|
4439569598301986705423064338783796159513499029499641715770973462211161749773214869809970876220363123650916781723434306962545850180123119233061371387471540
| 2025-04-16T16:51:12
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,423.682532
|
[
[
-1.34157119,
1.24480099,
3.48056654
],
[
-4.37810218,
-3.58697667,
5.96521011
],
[
0.96818652,
1.99743966,
1.88902045
],
[
-0.3972512,
1.10870958,
-0.05644633
],
[
-1.82552065,
2.3295033,
2.70414109
],
[
-1.65931975,
-6.03266413,
-10.06644902
],
[
0.64266093,
1.57547689,
-2.7474368
],
[
0.61261132,
0.43124058,
1.49618898
],
[
0.35977418,
0.81733405,
-0.00123282
],
[
0.79431944,
-0.02828803,
7.17159056
],
[
6.03686841,
8.05468416,
-0.2265084
],
[
-3.59472615,
0.89944373,
-7.19379522
],
[
2.83787396,
-6.79629951,
0.10237943
],
[
1.31350736,
-0.34988586,
-1.22273806
],
[
1.21400658,
-2.14849878,
-0.16521576
],
[
-1.5833176,
0.48398006,
-1.12927473
]
] |
[] | null | null | null | null | null | -57.292786
| 11.852416
| 4.809744
| null |
CO_6010219871858011022010444
|
6010219871858011022010444500692597149747438562519130105973496615864686915798159262636565719125640005446505920424537361069844178381877353998292745696725486
|
4038871002891116899755061444475114004514680604193081095845578005975645737584578139981745808385344744575209080461008238017262209783150794458212553797909340
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.54284371,
0.83728531,
-0.421856
],
[
1.5089182,
0.25367918,
0.7192983
],
[
1.1869532,
0.16885467,
1.71980793
],
[
1.09227992,
-0.81144367,
0.59170352
],
[
2.50552483,
-3.47925928,
-0.01653647
],
[
1.38406218,
-0.01765319,
-1.27304761
],
[
2.49240549,
-4.25230558,
0.94530403
],
[
2.04152909,
-3.82226977,
-1.01326641
],
[
0.99729298,
0.09560131,
-2.15972905
],
[
3.84790743,
1.67507935,
1.18321122
],
[
2.35634763,
1.86493158,
-0.24013767
],
[
3.89554453,
1.66946898,
-0.0260149
],
[
2.4998506,
-2.05348859,
0.40754593
],
[
2.11739847,
-1.2839206,
-0.20748189
],
[
1.88785893,
2.96879631,
-0.13410035
],
[
3.17775382,
-1.93074273,
1.33286467
]
] |
[
false,
false,
false
] |
C7H8O
|
C7H8O
|
A8B7C
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.5,
0.0625
] |
[
6,
6,
1,
1,
6,
8,
1,
1,
1,
6,
6,
6,
6,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2935"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4439370701950343749847660
|
4439370701950343749847660092094074592121071606495916799968136845892967622687869410208757312042695131017298774519180644169557388858978562354535975523116348
| 2025-04-16T20:09:21
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,172.564355
|
[
[
-0.62466793,
1.3739756,
2.40012847
],
[
3.02317367,
-1.24864351,
3.6294521
],
[
-0.30324316,
0.8947754,
-1.40831797
],
[
1.9135771,
-0.15494337,
-2.69535363
],
[
0.51311722,
-2.80842234,
3.3793465
],
[
-4.34060332,
0.91947225,
-4.24019205
],
[
-0.18135359,
1.02378596,
-1.06506341
]
] |
[] | null | null | null | null | null | -26.211444
| 6.137222
| 3.539378
| null |
CO_3036410753486880843475255
|
303641075348688084347525538421228059692109177303793949072535456744875545425136721935296874300199492276699270098573266221204875292910014069223724596191833
|
10328131799512302061583718184398867604166709475617873133292291734061423503470123039878999874778689459131669607779453730149647588574517008623818951150655988
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3292672,
-0.01715376,
-0.19741784
],
[
-0.1031489,
-0.09892189,
-0.19800683
],
[
-0.30519688,
-1.21682747,
-0.09026498
],
[
-0.76085573,
0.33802883,
0.77735951
],
[
2.97780288,
-0.52588832,
0.89642383
],
[
2.64956339,
0.19382639,
0.28031188
],
[
3.56958621,
0.47823453,
-0.21187181
]
] |
[
false,
false,
false
] |
C3H4
|
C3H4
|
A4B3
|
[
"C",
"H"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
6,
6,
1,
1,
1,
6,
1
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6049"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4435792616084727167333716
|
4435792616084727167333716890811418296329925300516114413570501853660861301180743561964971661774549278440013653919899485065769813510557585630644371002095765
| 2025-04-16T18:34:37
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,223.905113
|
[
[
-2.25220933,
0.1940921,
-2.10567648
],
[
5.15846847,
3.58813678,
3.26182122
],
[
-1.09366176,
-0.86176555,
-0.35888057
],
[
-0.68473608,
-1.21077692,
-1.63844931
],
[
6.68686288,
-3.73885067,
-1.58996074
],
[
-2.99982842,
-0.82181891,
-0.44528151
],
[
-1.52540845,
1.15582861,
1.25135546
],
[
-1.59661015,
0.79293849,
1.04894519
],
[
-1.69287718,
0.90221608,
0.57612674
]
] |
[] | null | null | null | null | null | -33.340545
| 7.824392
| 3.453416
| null |
CO_3512536234530580978351222
|
3512536234530580978351222407681998701259474267753211969678990382631557281544004920624092139564332152819153698811966299305622153413611326026189338423963503
|
7449364944444548698660026164104908114095228905953085061685786898921210026353860973055645570271199823415508721265803480929310970442523577076303170804364253
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.49363207,
0.2801382,
0.32088954
],
[
-0.07838947,
-0.00872715,
0.39748286
],
[
-0.22537685,
0.83355302,
1.12820661
],
[
-0.94966438,
-0.30227478,
-0.09470343
],
[
2.66026172,
-0.0373139,
-0.17019681
],
[
4.08223241,
-0.28303828,
-0.5226454
],
[
4.4579704,
-0.54029804,
-1.60110626
],
[
1.88341803,
1.33461995,
0.20755821
],
[
4.95411324,
-0.74243359,
0.05583542
]
] |
[
false,
false,
false
] |
C4H5
|
C4H5
|
A5B4
|
[
"C",
"H"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
6,
6,
1,
1,
6,
6,
1,
1,
1
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5116"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4441773088513277198902511
|
4441773088513277198902511130573737491009340040499258040491383608454058211592554868121087730230696083844597655339176436209632163825426234439967931193446873
| 2025-04-16T17:33:31
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,148.051659
|
[
[
1.48007808,
-1.72564824,
4.21389103
],
[
0.99774275,
-0.18083884,
-0.01496261
],
[
-7.32796814,
2.76236868,
-7.89700574
],
[
0.85978337,
-0.46254371,
1.38241726
],
[
3.99036394,
-0.39333789,
2.31566006
]
] |
[] | null | null | null | null | null | -16.438139
| 11.121713
| 4.649322
| null |
CO_1281911203066489725918142
|
12819112030664897259181424220207035869817874631531564790261746077839456507003227364723922564367342188352519673109009712484260933477495310719697436804672648
|
10278992034212854938282043539452994489283909785999690887332604518521927348193210571490415055567484984104405589630363896696326920266251144186126589689016737
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.64601498,
0.00392922,
-0.14469746
],
[
0.16915905,
0.26475387,
-0.52442767
],
[
2.60252928,
-0.32643758,
0.81501318
],
[
2.90665935,
-0.62746818,
1.7615728
],
[
-0.55312842,
0.26819304,
-1.42510832
]
] |
[
false,
false,
false
] |
C2H2O
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
6,
8,
6,
1,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2736"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4441932059199590729890141
|
4441932059199590729890141371723292804264508868110966646106414088989875921188032811830126257824473011656710265591663114047628453900808062917261241777200680
| 2025-04-16T15:44:22
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -11,398.459414
|
[
[
1.8389483,
-1.06565767,
2.07657844
],
[
-1.41700283,
2.01593657,
-2.10346343
],
[
-0.369945,
-0.0513367,
-1.49863304
],
[
1.59015071,
-1.17621735,
0.04072076
],
[
1.33343035,
0.7892653,
1.02375503
],
[
-1.53878713,
-1.05968701,
1.63283089
],
[
1.3019601,
1.780757,
0.89832394
],
[
-1.38251028,
-1.05883383,
-1.43812731
],
[
-0.98190623,
0.1472311,
-2.39438413
],
[
0.19150936,
0.25715377,
0.52642228
],
[
0.11078697,
-0.07872723,
0.18433748
],
[
2.06988292,
-0.24675669,
2.26326934
],
[
-2.74651725,
-0.25312726,
-1.21163026
]
] |
[] | null | null | null | null | null | -47.83051
| 3.239823
| 2.172297
| null |
CO_1085470706374100004461517
|
10854707063741000044615179957739541837132565546517560627086872838230472698555884804320296893469536944829507243148280576697342188887995506611169311856431607
|
6947331151881868057692830657005042125286409383174099389782466348556871204874812858234703400744201480127068330455812491497134015138983952798034776004525115
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.33628872,
0.05150986,
0.27064056
],
[
1.24981333,
-1.558794,
0.3929319
],
[
1.34197218,
0.34963799,
1.40993591
],
[
2.21568244,
-1.79024676,
0.72567208
],
[
0.71653683,
-2.10229899,
-0.46576145
],
[
0.63665494,
-1.53358027,
1.23447708
],
[
-0.65845474,
-0.30376628,
-0.94292916
],
[
0.21414945,
0.67847252,
-0.32936954
],
[
5.5641584,
0.22303504,
1.31616727
],
[
5.18618796,
0.26701114,
-0.06519624
],
[
6.67268974,
0.19969324,
1.16404267
],
[
3.89339302,
0.36873579,
-0.49207312
],
[
2.74765571,
0.47000276,
-0.04751438
]
] |
[
false,
false,
false
] |
C5H5O3
|
C5H5O3
|
A5B5C3
|
[
"C",
"H",
"O"
] |
[
0.38461538461538464,
0.38461538461538464,
0.23076923076923078
] |
[
6,
6,
1,
1,
1,
1,
8,
8,
6,
8,
1,
6,
6
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2691"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1010092309510864768459304
|
10100923095108647684593040870877429442071884544494878622835309730974664959505794417491886887414605669319270032914733695448399830084202170574792695671526668
| 2025-04-16T18:44:42
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,151.891387
|
[
[
0.66340419,
0.8150145,
-1.40194476
],
[
-0.63605671,
-0.77149009,
1.37155155
],
[
0.06687582,
1.76105468,
1.27896778
],
[
-0.42216071,
-0.38351019,
0.43332612
],
[
0.07148901,
-0.3378299,
-0.6977084
],
[
0.2564484,
-1.083239,
-0.98419228
]
] |
[] | null | null | null | null | null | -19.256416
| 2.177509
| 1.434594
| null |
CO_4149691115010443105623323
|
4149691115010443105623323650758638659979330348400304133301798448972813168191751469579169277861217818591986144532207088007687699742688441263887368205649237
|
5738986215227578959198096139778873054791969172615986359210187714972700540874732941250667963039962714440450816280388313380329506836787367210186972496500451
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.64969325,
0.06540785,
-0.06854371
],
[
0.15095503,
-0.40324897,
0.77091848
],
[
3.59567736,
0.46348917,
0.34144538
],
[
3.8193155,
-0.47971648,
-0.38212409
],
[
3.5287924,
1.30521907,
1.03462435
],
[
3.549474,
-1.48798944,
-0.50408408
]
] |
[
false,
false,
false
] |
C3H3
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
1,
6,
6,
1,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4676"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1010024367722514494903692
|
10100243677225144949036924926215499043678849384792049683180599830432795095466031586506690553593525773193675327232548561983379528612409546064894261870606307
| 2025-04-16T18:13:31
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,332.330135
|
[
[
5.16279666,
-4.40116029,
-2.13808071
],
[
-1.45916092,
1.95067602,
0.89453944
],
[
-1.3267942,
1.83025561,
0.62720138
],
[
-3.47648516,
-2.15330623,
-1.01521697
],
[
-0.16483238,
0.02759243,
-1.52171159
],
[
1.08712271,
1.46017544,
-0.5397071
],
[
0.16441844,
0.73769576,
1.88503422
],
[
-0.50290234,
-0.29259721,
0.85967049
],
[
-6.74325237,
-5.85890955,
1.17849357
],
[
7.95936593,
6.38509848,
-2.31187208
],
[
-0.80036245,
2.10475462,
2.19653213
],
[
0.10008607,
-1.79027509,
-0.11488278
]
] |
[] | null | null | null | null | null | -50.284415
| 10.462588
| 3.9318
| null |
CO_8530154636891041849236478
|
853015463689104184923647805925926689781193230305156243104728786619268606625381874655381473371573735033555056205797165284151075141967452059240467575784744
|
2234222848033578312560689146629481786971235844714184312588072340994045065464229297859241395604979602693170972379650799030163400694765838443862573023365067
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.4422269,
0.66728934,
0.46295699
],
[
-0.18848352,
1.56169024,
0.89192676
],
[
-0.72227139,
2.41976419,
1.02360916
],
[
1.30383833,
-0.45769355,
0.04390571
],
[
1.97698496,
-0.76143049,
-1.33979967
],
[
0.67144541,
-1.40309039,
0.34980242
],
[
1.63349645,
-1.52303741,
-2.15190101
],
[
2.41718724,
0.09157522,
-1.92147797
],
[
3.82399172,
-0.20351631,
0.32367973
],
[
4.6879291,
0.48015409,
-0.04500651
],
[
2.8112345,
-1.09029435,
-0.15210753
],
[
2.69548071,
-1.92305464,
0.48894877
]
] |
[
false,
false,
false
] |
C7H5
|
C7H5
|
A7B5
|
[
"C",
"H"
] |
[
0.5833333333333334,
0.4166666666666667
] |
[
6,
6,
1,
6,
6,
1,
1,
1,
6,
6,
6,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8229"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1010400479988096379619238
|
10104004799880963796192384475496563432435603940169844233021741722750049073435371638241115811821303394110228069398226830473801810960087228857795671113606938
| 2025-04-16T18:44:03
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,223.166695
|
[
[
0.16979535,
-0.72539522,
0.04391512
],
[
0.18747844,
0.7719918,
0.70272365
],
[
-3.94553053,
0.88587784,
0.46121932
],
[
1.84209375,
2.04099462,
3.341538
],
[
0.75356755,
0.09689841,
-0.39312879
],
[
0.63980968,
0.1772863,
-0.08688581
],
[
-0.99145558,
-0.42522567,
-0.79751251
],
[
1.68259785,
-2.77224723,
-2.52692965
],
[
-0.33835651,
-0.05018084,
-0.74493933
]
] |
[] | null | null | null | null | null | -32.602127
| 4.327221
| 2.000182
| null |
CO_9067476689535580776657413
|
9067476689535580776657413275796057975651975639030982668846711828630211556273400114535554681096304065637585773154813747365482367656015671287535260705764195
|
10301417681952841706957665130490209856813467310049085335695354811576598923489252625018910305337824335784427352401185411708413447850339014935162400108823644
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.42000777,
0.2371734,
-0.73353049
],
[
0.09047991,
0.3555567,
0.43300409
],
[
3.78176408,
0.13473879,
-0.00694747
],
[
4.82012615,
-0.58050236,
0.32021531
],
[
3.20876237,
0.75328689,
0.72376764
],
[
3.12160221,
-0.11582296,
-0.85975223
],
[
5.48232613,
-0.34512621,
1.21539339
],
[
5.21492126,
-1.18096948,
-0.37582539
],
[
-0.27299326,
-0.86257346,
-0.85540628
]
] |
[
false,
false,
false
] |
C4H5
|
C4H5
|
A5B4
|
[
"C",
"H"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
1
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2419"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1010426345049188869950422
|
10104263450491888699504229712752415564299022520336488307250562458104641086441613033108440432889702115255158488192029501288215940062629266259136238686331534
| 2025-04-16T17:47:41
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,116.227792
|
[
[
1.33105057,
0.25605725,
1.34296557
],
[
0.05051896,
-0.01490168,
-0.23230978
],
[
0.18395794,
0.66092226,
-0.34971125
],
[
-0.99150369,
-0.93082978,
-0.99078731
],
[
-0.57027226,
0.02759449,
0.2295063
],
[
-0.00375152,
0.00115745,
0.00033647
]
] |
[] | null | null | null | null | null | -17.144377
| 1.908093
| 0.869705
| null |
CO_5753304606043663823228358
|
5753304606043663823228358398339929025520309271093180073557833612225829952966310887599089419398901858988773696964627258185266310070564842177020185267751128
|
7125850005267100045999892820059881547812090446794658485689414147861477857597200747137884457677973720639877906069681170254794914258099099519080378912661305
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.00417287,
0.08179485,
0.01197786
],
[
-0.64434236,
0.96536022,
0.11164354
],
[
0.39806085,
-0.17905067,
1.02343637
],
[
-0.55508716,
-0.80872157,
-0.14963175
],
[
0.84984119,
0.1992142,
-0.69010239
],
[
4.0012501,
-1.15144297,
-0.4380701
]
] |
[
false,
false,
false
] |
CH5
|
CH5
|
A5B
|
[
"C",
"H"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
6,
1,
1,
1,
1,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_173"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1010710897205561374479742
|
10107108972055613744797428507207536893797583841235390730201403658387329743060531094075887857362667006436963940028501647573484203983569495445897162310369651
| 2025-04-16T19:00:21
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,413.224883
|
[
[
1.79678372,
-5.08987137,
-0.13898501
],
[
-1.18185591,
3.02172138,
-0.6508654
],
[
-0.71994654,
1.78202138,
1.10758748
],
[
0.06659726,
-0.28704661,
0.42883871
],
[
-0.17050517,
0.53435116,
-0.77871971
],
[
-1.44901853,
-0.13977956,
0.08830181
],
[
-2.56659586,
3.43367344,
4.25511564
],
[
1.90644337,
-1.97540609,
-4.20699419
],
[
-0.2181237,
0.82692023,
1.24047947
],
[
0.10117744,
-0.56682003,
0.1092584
],
[
-3.06165397,
-1.15084452,
1.00956757
],
[
5.05459984,
2.4675968,
-1.63904864
],
[
0.62794382,
0.31141117,
-0.3495772
],
[
-0.01276052,
-0.46182222,
-0.93877386
],
[
-0.17308527,
-2.70610517,
0.46381491
]
] |
[] | null | null | null | null | null | -60.553077
| 6.04016
| 2.725615
| null |
CO_3556806131742246618477042
|
3556806131742246618477042284661954301005269088459679419172341269221626507243653523459839728395989942601520696224122617832272773382156939457166320743090502
|
10299159360528162651278238550417402041834242652683529397121857038589975315786302092127852561512889877439577485041936023456050682293345266406713332445298671
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.75765118,
0.65990978,
-0.51486781
],
[
0.17750826,
1.68203557,
-0.55877089
],
[
1.21771791,
-0.0091152,
-1.45021564
],
[
0.70503133,
-1.38489818,
1.12691598
],
[
0.88901216,
-0.23271677,
0.64384395
],
[
3.37753025,
-1.31033115,
-1.02297683
],
[
4.07785203,
0.00326169,
0.39923498
],
[
3.44572286,
1.03307281,
1.119952
],
[
3.19439445,
1.64519743,
0.21630274
],
[
3.29866225,
1.39402879,
2.13199444
],
[
4.2209707,
-0.81557594,
-0.58529612
],
[
5.38736555,
-1.30652536,
-1.10492924
],
[
5.35242727,
-0.99478945,
-2.16394829
],
[
6.21471617,
-0.780396,
-0.54755361
],
[
5.68032161,
-2.2925559,
-1.22154204
]
] |
[
false,
false,
false
] |
C7H7O
|
C7H7O
|
A7B7C
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4666666666666667,
0.06666666666666667
] |
[
6,
8,
1,
6,
6,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8731"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1010859415448282587074046
|
10108594154482825870740465119091531712856960065244594576908651392653837419523805281917675821190672863598681104260447285743974298119548467681781902531820613
| 2025-04-16T18:26:59
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,132.831426
|
[
[
7.0457201,
-16.27552406,
-14.46347194
],
[
0.16953726,
2.24077129,
-2.97546895
],
[
-0.17934017,
3.72881603,
1.97840069
],
[
2.14893943,
-1.77566958,
-1.40098256
],
[
-9.18485662,
12.08160631,
16.86152276
]
] |
[] | null | null | null | null | null | -13.914394
| 22.88508
| 11.328852
| null |
CO_2283183637448765259770735
|
22831836374487652597707352110823693222767209177951324924627357285157064189200823188465799521051256618442318673871786988091496168261710688935534605338791
|
7817147792594367506749756229063774151695596207163353765206966719725789761395797433230950721094614341673158143938030767406138984974776859673874445126319565
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.78257968,
-0.479437,
-0.94266035
],
[
0.68583903,
0.27352653,
1.21805423
],
[
1.92483153,
-2.03818107,
-1.83692398
],
[
-0.20555588,
1.11468615,
1.59435132
],
[
1.3872944,
0.283413,
-0.25503643
]
] |
[
false,
false,
false
] |
C3H2
|
C3H2
|
A3B2
|
[
"C",
"H"
] |
[
0.6,
0.4
] |
[
6,
6,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2281"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011055951667320098767848
|
10110559516673200987678480842613013225534328984184783479928867460575523133112687614974201513809743055838094503806207195794484609524728544640149758657593054
| 2025-04-16T16:20:57
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,202.581203
|
[
[
0.62040147,
-1.67927145,
-1.44881808
],
[
-0.43674684,
-0.10482406,
0.43671314
],
[
-0.9496016,
0.86295679,
0.39062549
],
[
-0.24937074,
0.93411666,
0.80471168
],
[
1.64189754,
3.62014325,
2.29899256
],
[
-0.57328575,
-2.47929149,
-1.38119201
],
[
-0.05329407,
-1.1538297,
-1.10103278
]
] |
[] | null | null | null | null | null | -26.756026
| 4.592018
| 2.087403
| null |
CO_1239107006144405338132621
|
1239107006144405338132621669171538688658185188202970144527004585090690045846002258836443071098614027833182975917233095963058039445731095642116454561160722
|
11335952788462187574795678672962758338984054846569567397808029858544464174882569865716178680816198193757083354591703956406224696821849569194190740062680202
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.60875498,
-0.51851608,
-0.29216305
],
[
0.70924838,
0.32914066,
0.55581528
],
[
0.96122909,
-1.30486196,
-0.98703367
],
[
1.01962425,
0.74688883,
1.46554056
],
[
3.52830261,
0.57207967,
0.21593907
],
[
3.29305115,
-0.32327113,
-0.46605099
],
[
3.15554909,
1.12876099,
1.2040116
]
] |
[
false,
false,
false
] |
C3H3O
|
C3H3O
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] |
[
6,
6,
1,
1,
6,
8,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3829"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011184697191571134863599
|
10111846971915711348635991292881352543671513003850861704559495276522073604524671295967740166110556069529041378600345133829205123147399155463405953157742254
| 2025-04-16T17:10:24
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,146.356666
|
[
[
-9.84121594,
11.1136177,
-1.39494184
],
[
12.90168721,
-3.09895913,
-1.77084147
],
[
1.43827856,
1.66334703,
3.16907321
],
[
-1.92695181,
-2.54722414,
-0.26307376
],
[
-2.64517877,
-6.15284408,
1.54062718
],
[
0.07338074,
-0.97793738,
-1.28084332
]
] |
[] | null | null | null | null | null | -17.800984
| 14.909993
| 7.307294
| null |
CO_6159934621519701062631277
|
6159934621519701062631277186250015825819473387567969725750361901244503734665383294949806762968089927763879811307651191471744860453445209876448936389248138
|
11125552571807203047118972500185090885959742411484167404911680273185512361935283613116469439811052715853425653985648347666757357635524281018690598585329225
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.81582186,
0.42949516,
-0.56456827
],
[
3.33133143,
-0.26678911,
-0.49079889
],
[
4.37764819,
0.19204372,
0.41041337
],
[
4.10135046,
-0.01657748,
-1.33198118
],
[
3.00303592,
-1.00714251,
0.02472593
],
[
4.0533878,
0.72507454,
1.20593266
]
] |
[
false,
false,
false
] |
CH4O
|
CH4O
|
A4BC
|
[
"C",
"H",
"O"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
1,
6,
8,
1,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4458"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011240485430868265039919
|
10112404854308682650399190816601303857592960137339388224928983539002678971407472714527272024138041225914305418669130254287664301244135826388474629626770102
| 2025-04-16T15:43:19
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,317.821201
|
[
[
-0.41566907,
-1.82117747,
-3.69464576
],
[
0.3748642,
1.4543834,
4.2150151
],
[
5.57337381,
4.32726278,
10.63323883
],
[
2.62326902,
-3.65933858,
-2.20250916
],
[
-0.85053588,
1.54460606,
-0.75817079
],
[
-1.63504311,
-1.17591493,
-0.67920722
],
[
-0.64241981,
-0.08370881,
0.64428012
],
[
-0.64615268,
-0.92506772,
0.89399834
],
[
0.46670618,
1.50907627,
-0.64123094
],
[
-5.20340382,
-1.56741339,
-7.988749
],
[
0.35501117,
0.3972924,
-0.42201953
]
] |
[] | null | null | null | null | null | -40.876221
| 12.761405
| 4.075714
| null |
CO_6735069029213170153992827
|
673506902921317015399282747642343833711702488526677489815912895088053428413247310733686467544136549912054446184565092390839815623656115704252211517389775
|
3015598006209603584624748516728544846087691468823272293258539901386162343779594469765250015601438984766000343803916771115683836824709098898449413956250268
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.51916316,
-0.07580158,
1.25935653
],
[
1.56339647,
-0.08529586,
2.16190765
],
[
1.87350548,
0.06709658,
-1.07348109
],
[
1.68626564,
0.96198624,
0.31062894
],
[
1.14373038,
1.79504445,
0.65648371
],
[
3.03010286,
1.06413394,
-0.54568898
],
[
3.30628239,
-0.41856343,
-0.79377889
],
[
3.82001306,
-1.13763934,
0.29812834
],
[
3.63651216,
-1.06257613,
-1.62864242
],
[
1.40534879,
-0.12348291,
-1.84061745
],
[
3.10496599,
-1.21855049,
0.98099287
]
] |
[
false,
false,
false
] |
C4H5O2
|
C4H5O2
|
A5B4C2
|
[
"C",
"H",
"O"
] |
[
0.36363636363636365,
0.45454545454545453,
0.18181818181818182
] |
[
8,
1,
6,
6,
1,
6,
6,
8,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1591"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011267075080904604738425
|
10112670750809046047384257428707593558097901379820986375899456309934930618241033985173529475439241312318226001659826695789341764807435403428769517872087840
| 2025-04-16T19:07:32
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,228.945918
|
[
[
-4.05315257,
-1.17334818,
2.18577153
],
[
3.46757758,
-1.5599823,
-3.27715406
],
[
1.32642251,
4.82690594,
-1.06838823
],
[
-1.28270871,
2.6323934,
1.67863065
],
[
1.33997812,
-3.16256047,
-0.43038325
],
[
-0.93193781,
-1.31845179,
2.75047922
],
[
-0.04294129,
-0.76041185,
-0.85171266
],
[
0.17676217,
0.51545526,
-0.9872432
]
] |
[] | null | null | null | null | null | -26.706313
| 5.118581
| 3.398354
| null |
CO_1249266648956996879814109
|
12492666489569968798141094907324260373631984009633028865863690626542238509329476144029574644104017129611898144662118455016026606910080854681172512811372778
|
818827424548914362816224940543105125224951734829355444365675598219708286455924344567751672975356396132723090954443569112571255479222882567266219516551767
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2444391,
0.38789718,
-0.55734879
],
[
0.33990311,
-0.48171467,
0.33418402
],
[
2.87145166,
1.32324284,
-0.72877713
],
[
0.72637272,
-1.43175884,
-0.03657866
],
[
2.63565927,
0.42419324,
-0.37200952
],
[
3.57070216,
-0.11118636,
0.48165785
],
[
2.7379452,
0.00163265,
-1.40339708
],
[
4.51181443,
-0.15918243,
0.29362242
]
] |
[
false,
false,
false
] |
C2H4O2
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5,
0.25
] |
[
6,
8,
1,
1,
6,
8,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4260"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011479780448294394838696
|
10114797804482943948386964488645059333630963051181401968767706747078199588444681187614019241849795729904270118543634404216981790484523745852274930738828397
| 2025-04-16T18:01:36
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,292.36813
|
[
[
-2.09404105,
2.48448314,
-1.37901385
],
[
2.69773132,
-3.19944158,
0.06267551
],
[
-0.26092042,
-0.27050945,
1.81184544
],
[
1.02112891,
-0.62489196,
-0.97181931
],
[
-1.37169961,
1.62905117,
1.31175061
],
[
0.01451865,
-0.01692385,
-0.83500718
],
[
1.17172855,
-1.48413428,
-1.27554167
],
[
-0.52212955,
-0.54954302,
0.15401771
],
[
1.26586434,
2.37990251,
0.93457189
],
[
-1.03306411,
1.09546345,
0.49678654
],
[
-0.37348993,
-0.76495345,
-0.093495
],
[
0.1172152,
-0.11512942,
-0.06984512
],
[
-0.63284229,
-0.56337325,
-0.14692557
]
] |
[] | null | null | null | null | null | -46.931804
| 4.185464
| 1.833232
| null |
CO_5665568361239811897685085
|
5665568361239811897685085908483038062433472235917237604058023501416763384933285111051768200965433088774313059962170107202343040241125691735912076651901454
|
12600389450311459344528746769054580478346609689330277220122022344807505720173198658666093195317805719026528706555042899532618383840326280614597201754812217
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.03402778,
-0.9530929,
0.0379276
],
[
-1.6755022,
0.07566108,
-0.62831373
],
[
-1.26565332,
-1.01304104,
1.05718715
],
[
-0.5152368,
-1.78826805,
-0.3415357
],
[
-2.32262924,
0.6883928,
-0.11395632
],
[
-1.51787233,
0.28514251,
-1.66528931
],
[
5.50714593,
1.78865228,
1.13292839
],
[
5.80625268,
0.91729032,
0.41200998
],
[
4.59267114,
-0.0304681,
0.11961138
],
[
6.83807031,
0.46011405,
0.25711906
],
[
3.77817062,
0.70822246,
-0.00733497
],
[
4.68916762,
-0.71836262,
-0.7187172
],
[
4.50991903,
-0.52274542,
1.09982078
]
] |
[
false,
false,
false
] |
C4H9
|
C4H9
|
A9B4
|
[
"C",
"H"
] |
[
0.3076923076923077,
0.6923076923076923
] |
[
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 13
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7270"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011464926947359088308286
|
10114649269473590883082865162999725962167405735375380624551842938393070757448263541233121088806283342673615068134533221183353292012773539605682676782703614
| 2025-04-16T18:34:37
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,233.19976
|
[
[
-4.52457555,
1.101211,
0.27900389
],
[
2.62752551,
-0.92122314,
0.06185853
],
[
1.42116873,
1.3550057,
0.26094873
],
[
0.50053919,
-1.53541576,
-0.59858201
],
[
-0.85996291,
-0.65025278,
1.16474363
],
[
-0.06175397,
-0.6837775,
-1.73789384
],
[
-0.70896073,
-0.58150864,
0.31520623
],
[
0.24754067,
0.70197115,
0.02004589
],
[
1.35373399,
0.33053592,
-0.20934639
],
[
0.00474508,
0.88345405,
0.44401534
]
] |
[] | null | null | null | null | null | -32.996542
| 4.665007
| 1.872106
| null |
CO_3173944921502937243909095
|
3173944921502937243909095389108993792710549074106800141147685984756950171887929514132116802096718614434248351409484985795324536396882963094060559743921935
|
11216545418176798462926007497669490000769762250514461057548229411175702036753606221566087082202046283915223839273026628389630447453027158658228417515717186
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.30967962,
-0.25796608,
0.06614814
],
[
-1.47561371,
0.04352566,
0.06038172
],
[
0.33110964,
0.5550175,
0.15712879
],
[
-0.01404822,
-1.16704043,
-0.35070824
],
[
4.11872089,
0.11392196,
-0.77555036
],
[
4.197012,
0.0700103,
0.7044966
],
[
3.44090321,
-0.65010964,
-1.13956176
],
[
3.694223,
1.02917658,
-1.17371952
],
[
5.02844101,
-0.18955736,
-1.24709363
],
[
4.14340792,
0.98416552,
0.96479184
]
] |
[
false,
false,
false
] |
C2H7O
|
C2H7O
|
A7B2C
|
[
"C",
"H",
"O"
] |
[
0.2,
0.7,
0.1
] |
[
6,
1,
1,
1,
6,
8,
1,
1,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5586"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011717769290103729859575
|
10117177692901037298595756171221106739728221759983560031252951718444210958853551643659823737855575469076336652937799815930318376782472774701257382952444485
| 2025-04-16T18:30:27
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,220.863498
|
[
[
-0.15615012,
-0.5491637,
0.8118165
],
[
-4.04425757,
-0.65104827,
-2.748841
],
[
-1.51067137,
-0.03910182,
0.65715307
],
[
3.28841115,
3.28448473,
-2.32567931
],
[
-3.88592807,
-3.337461,
2.48949275
],
[
0.35412005,
0.06472308,
-0.11134689
],
[
5.95447593,
1.22756697,
1.22740489
]
] |
[] | null | null | null | null | null | -19.645344
| 6.202357
| 3.577877
| null |
CO_8933021273222862452670282
|
8933021273222862452670282715061392477802213531316124372917778414561440417634134009585280101243046877892527607416994697818153544461669478207341387308214734
|
9324708129377401334847430390666145740351660640256733046916941195046778162272035762856892444293384423635626025183542949878320411705079072159236250911024647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.29854909,
-0.51556579,
0.9854148
],
[
0.2124156,
-0.2108232,
-0.31981339
],
[
0.23342969,
-0.96999551,
-1.00495175
],
[
3.65728874,
0.02197543,
-0.06125279
],
[
4.55406532,
0.77455995,
-0.59918177
],
[
3.31202007,
0.12799852,
1.01396929
],
[
1.11116097,
-0.18442586,
-0.33336328
]
] |
[
false,
false,
false
] |
CH3O3
|
CH3O3
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
8,
8,
1,
6,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_569"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1011965146438014435661056
|
10119651464380144356610562250652077124462528965769155831702410836108637112743231134463430660672163522211468689072231435754719510059512262734048704155512487
| 2025-04-16T18:56:42
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,206.644084
|
[
[
-17.12031772,
7.03610964,
0.9166218
],
[
15.08235999,
-7.30626237,
-1.80137398
],
[
0.84669824,
-0.23941036,
0.59241622
],
[
2.27280497,
1.13568608,
1.14459082
],
[
-1.49050844,
-0.27834497,
-0.59702349
],
[
-0.11897499,
0.81847675,
0.83392816
],
[
-0.35703229,
0.30298636,
-0.94561825
],
[
0.88497024,
-1.46924113,
-0.14354128
]
] |
[] | null | null | null | null | null | -29.797455
| 18.532466
| 5.601968
| null |
CO_2370802509775209217343108
|
2370802509775209217343108566981716842088505661882817267454830662886372802669604968760785522546135695549637501246011850825181756062867454117252046937387528
|
3074844159114910099383562717129777724910175827502937066879460166805545470797754609065891719116853181225012182569065546655681035679846050451997167168517933
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.43043734,
0.28716252,
0.49974559
],
[
1.47391517,
-0.12699333,
0.52966365
],
[
1.70674351,
-0.44321815,
-1.60993389
],
[
2.22332734,
-0.27949453,
-0.63114277
],
[
3.72066394,
0.11462465,
-0.2379577
],
[
4.05257036,
-0.85510385,
0.2093816
],
[
4.54428263,
0.32156938,
-0.92066166
],
[
3.50348949,
1.03276454,
0.41102676
]
] |
[
false,
false,
false
] |
C4H4
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
6,
6,
1,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4922"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012131012385382085754042
|
101213101238538208575404230064499268130354320118906594116268099531580695171282996167343324851945159244630962883505131106871636996434472733404121616163230
| 2025-04-16T16:49:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,255.235128
|
[
[
-0.35342079,
2.50980305,
-0.93464806
],
[
-1.92055337,
-1.88188388,
0.32358163
],
[
0.34443501,
0.0232098,
0.34210922
],
[
0.0668597,
-0.18604014,
0.07464169
],
[
0.22381719,
2.14937422,
-1.03772223
],
[
2.14206295,
-1.55575339,
-0.12206771
],
[
-0.0344839,
-1.61325827,
-0.53559737
],
[
-0.31786663,
-0.07423893,
1.79257232
],
[
-0.15085016,
0.62878755,
0.09713052
]
] |
[] | null | null | null | null | null | -26.581095
| 2.708268
| 1.7034
| null |
CO_7837916788159199333370683
|
7837916788159199333370683662692286311651223112437771325801314976244610507916850708013026765215012895651505680357783315780188780129984224758752632328918546
|
9120105698632261108476382946416349029431904953315961052547095510564641053191262208020298030141297887970364677657960414272410824472473755716985420308349769
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.24592908,
0.62518601,
-0.26475079
],
[
0.40573611,
-0.74611158,
0.04433456
],
[
0.51335251,
1.22351602,
-0.56877918
],
[
1.2216508,
-1.23665596,
0.24220374
],
[
3.06756775,
0.74669765,
0.28785966
],
[
3.07974842,
-0.55301757,
0.01476969
],
[
3.40806351,
1.68002588,
-0.25099262
],
[
3.062757,
0.95397448,
1.31324549
],
[
3.29572109,
-0.82142498,
-0.90169282
]
] |
[
false,
false,
false
] |
CH5O3
|
CH5O3
|
A5B3C
|
[
"C",
"H",
"O"
] |
[
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] |
[
8,
8,
1,
1,
6,
8,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_66"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4453939470704382314225072
|
4453939470704382314225072410936372415662165406930560625234765903605908649028227413234275997265038088136743188747637948384244381257164810669113560200174188
| 2025-04-16T21:57:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,453.938879
|
[
[
-0.95517543,
-0.75011131,
0.45211945
],
[
1.89441944,
0.25736603,
-1.45097407
],
[
-0.03058694,
0.41588238,
1.18242838
],
[
-0.19881202,
-0.21011371,
0.54639973
],
[
-0.7571342,
0.90919524,
-0.21017732
],
[
-1.21093809,
-0.4739755,
1.9663121
],
[
0.75462986,
1.03963155,
-1.48638902
],
[
-0.20149545,
-0.35101068,
0.07403603
],
[
1.12200111,
0.17325142,
-0.31585205
],
[
-0.4083728,
-1.00898104,
-0.77207134
],
[
-0.30954132,
-0.22509422,
-0.04062185
],
[
4.11842603,
-0.33534092,
2.32174319
],
[
-2.73760961,
1.36435626,
-1.1560587
],
[
-0.54140431,
1.87959103,
0.63328321
],
[
0.00230507,
-2.66149573,
-0.79281148
],
[
1.48935587,
-0.51073767,
0.47522039
],
[
4.09396085,
-6.04655562,
4.71744452
],
[
-6.12402805,
6.53414247,
-6.14403118
]
] |
[] | null | null | null | null | null | -72.809743
| 10.86038
| 2.691228
| null |
CO_2187919174932635198818563
|
2187919174932635198818563546617124317311088964748655750784782263548000669377970412193730271026470233452281989239732784465785484151056996704587932865423453
|
10428333060240425248932489983815147152530217843091536364707181235210084326401683505652304271467608469649044143383317080224816710030676110494734344616978806
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.88690717,
0.45645989,
-1.78160184
],
[
-1.62457457,
1.77525739,
-1.71665522
],
[
-1.52255471,
2.16245218,
-2.78537052
],
[
-2.69554881,
1.72436121,
-1.53736817
],
[
-1.00805082,
2.3068384,
-0.97111683
],
[
-0.27734981,
-0.19502784,
-0.56975086
],
[
0.55035603,
0.18407135,
-1.45501143
],
[
-0.38633032,
-0.46654291,
0.47093954
],
[
1.53939975,
0.36285072,
-1.77231762
],
[
-1.34793892,
-0.18328502,
-2.49839123
],
[
7.23624366,
-2.16560651,
3.14520163
],
[
5.09411658,
0.0916283,
1.17249
],
[
4.3507741,
-0.43198533,
0.24163271
],
[
5.1436268,
1.12364863,
1.32529567
],
[
4.52653608,
-1.40752898,
-0.01909407
],
[
3.44478802,
0.10143498,
-0.21189896
],
[
6.58211185,
-1.54833199,
2.5557946
],
[
6.21733328,
-0.63072231,
1.96047475
]
] |
[
false,
false,
false
] |
C8H10
|
C4H5
|
A5B4
|
[
"C",
"H"
] |
[
0.4444444444444444,
0.5555555555555556
] |
[
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
6,
6
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5895"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4454201847244539887428977
|
4454201847244539887428977085044287096394247643711533188280858162193976859886372310324930540806318172042217085593314644744322100304520083677165661461039
| 2025-04-16T16:00:34
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,275.144627
|
[
[
4.27696003,
2.24836998,
-6.03788049
],
[
0.76541616,
3.84383457,
-3.02638137
],
[
-1.17919656,
2.16807396,
6.50982232
],
[
-0.59771026,
0.10001428,
-0.10706598
],
[
-0.48228755,
0.43884973,
-0.07445496
],
[
0.3758008,
-3.0419963,
2.48302092
],
[
2.03845714,
-2.35520072,
-1.46386107
],
[
-2.07538986,
2.48790387,
1.46527065
],
[
-0.38263938,
0.50223827,
0.38889284
],
[
0.41814625,
-0.63541925,
-0.39031247
],
[
-3.07147897,
-3.87496375,
-1.39169144
],
[
-0.08607779,
-1.88170463,
1.64464104
]
] |
[] | null | null | null | null | null | -43.42624
| 7.733276
| 3.424561
| null |
CO_1804527365597490719133072
|
1804527365597490719133072103518237877346537489614758752890386904197469169502579083974188271329968349010993639290894334529653687812039556702435927055765576
|
12468531201046050427808640905532463426287476700874793069947465751611405550204291309056341728328894150422066277474062575441416249571899663639137272140229867
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.30651142,
-0.62154023,
-0.00837236
],
[
-0.76176853,
-0.97426404,
-0.14597556
],
[
-2.3037288,
-0.48314683,
0.94048227
],
[
-0.42636675,
-1.22290948,
-1.17603303
],
[
-0.06811023,
-0.13490334,
0.08366909
],
[
-0.26235663,
-1.68390758,
0.37890493
],
[
5.72435468,
1.36712303,
0.39984387
],
[
6.35594314,
0.47875651,
-0.20167503
],
[
5.44747854,
2.16207929,
1.03654735
],
[
6.62616327,
-0.26226521,
-0.89979709
],
[
-2.52251717,
-1.58692387,
-0.1094876
],
[
-2.54943785,
0.23216152,
-0.77644174
]
] |
[
false,
false,
false
] |
C4H8
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6468"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4456068592523515375860557
|
4456068592523515375860557695318712274797787252647769316436993500943617827846509447332110577148056658693575514546033709899114750752562829918267370093552003
| 2025-04-16T21:12:08
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,372.987791
|
[
[
0.41892216,
1.26060217,
-1.69776595
],
[
-0.78624244,
-0.78276833,
2.75103805
],
[
-2.75124613,
0.41709748,
-1.37144913
],
[
-0.53198624,
-0.0820197,
-1.0999733
],
[
4.1129095,
0.07963297,
-1.24035435
],
[
-0.27555853,
0.37145174,
0.86654642
],
[
-0.37560827,
-1.26583413,
1.65293723
],
[
-0.14087843,
1.23263356,
1.91686112
],
[
0.20051986,
-1.13880269,
-3.21910213
],
[
-0.02154947,
0.16561561,
1.10028009
],
[
0.26469732,
-0.69177983,
0.94212989
],
[
-0.11397932,
0.43417115,
-0.60114795
]
] |
[] | null | null | null | null | null | -48.773316
| 4.296609
| 2.13406
| null |
CO_1251207376044258728201325
|
12512073760442587282013259913484576094700263827645745040236306968394086635023404105974290002791858733407287225392805315141377202222926027118624502297200558
|
760770066914597941335504114046946574548599397166017595091263262309603128052909797828687777520276791671963161832154018237310608808933769576368244752950994
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.62417474,
0.58980622,
0.29861903
],
[
0.28211515,
0.37078493,
1.37786405
],
[
1.26636799,
-1.24264313,
-1.19479501
],
[
0.99151522,
0.26421073,
-0.8303091
],
[
2.197546,
-1.07085192,
-1.50638981
],
[
0.66394593,
-1.56710052,
-2.07359672
],
[
1.2273883,
-1.78191396,
-0.30975008
],
[
4.14630526,
-1.14091063,
-0.01436922
],
[
4.0652202,
-0.40248809,
1.16902826
],
[
4.19313274,
-0.47603996,
2.2158565
],
[
3.96331932,
0.57132586,
0.13989771
],
[
3.96266334,
1.18995664,
-0.98726267
]
] |
[
false,
false,
false
] |
C6H4O2
|
C3H2O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
6,
8,
6,
8,
1,
1,
1,
6,
6,
1,
6,
6
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6247"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4459657668048157871338571
|
4459657668048157871338571427945649158355059330148083213381275420505668522174600077005073303390200159391447467067759039761928377174753016600667997651572259
| 2025-04-16T17:49:42
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,185.674025
|
[
[
0.17500212,
-2.24077194,
2.79823514
],
[
2.91028688,
0.13020617,
-3.13613035
],
[
-0.58860702,
0.73919537,
2.208153
],
[
1.28164945,
-0.00095295,
-0.24513092
],
[
0.04051348,
-0.07793502,
-0.06891623
],
[
-3.8188449,
1.45025837,
-1.55621065
]
] |
[] | null | null | null | null | null | -23.566788
| 4.37134
| 2.676542
| null |
CO_2193744406523066411881990
|
2193744406523066411881990835045161815932844646097049842531079224019574670998131539340831776444154526403182391501493354630804872143787079631275188067629784
|
8544958578643417657415601562650097749609472214868576545620313288492832742793671106014524286342738916866971652188837831091637000263372401986622200473934392
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.42661974,
0.16682395,
-0.68854514
],
[
0.03738819,
0.21652005,
0.04907325
],
[
1.36831241,
0.02008433,
-1.84942354
],
[
-0.01419069,
0.05927636,
1.01893739
],
[
3.73537983,
-0.279926,
0.70148505
],
[
2.67455623,
-0.18196912,
-0.00860994
]
] |
[
false,
false,
false
] |
C3H2O
|
C3H2O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
6,
8,
1,
1,
6,
6
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8060"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4455083905242660358409425
|
4455083905242660358409425702660799753438657742292396450633999824551001436717968670756806003551876410720801235256539130503639860052235011300476191403680718
| 2025-04-16T18:25:21
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,389.951467
|
[
[
2.50128925,
0.36166131,
0.15615035
],
[
-0.15052382,
0.25864306,
0.16259564
],
[
0.4116791,
0.43003374,
2.00311973
],
[
0.48888113,
0.144369,
0.64322862
],
[
-3.09878678,
-1.80090674,
-0.73364532
],
[
0.18864699,
-3.44204414,
-2.23061163
],
[
-1.0654259,
3.55214834,
1.38070389
],
[
-1.05438457,
-0.74250216,
3.86420772
],
[
1.13385909,
-1.15163195,
-2.73447697
],
[
-0.14151623,
1.03963944,
0.16161634
],
[
0.87429164,
-0.05063176,
-0.82053541
],
[
0.56727665,
1.79626023,
-1.9575346
],
[
-0.65528653,
-0.39503837,
0.10518165
]
] |
[] | null | null | null | null | null | -52.019053
| 4.105957
| 2.346574
| null |
CO_2261883107791991960216779
|
2261883107791991960216779412736539852795336588204500376152928864457572994730752423154545740716664797793517726448740641599763462085919935129150192334844001
|
821672249751215632351248984506478674609637606654729552472684714955034687663828922949692348422926240372275264346823181552495070994186956326494791676444173
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.83856568,
-0.4447973,
-1.34039316
],
[
0.59863921,
0.12028339,
-2.60082322
],
[
0.44929444,
-1.46579726,
-1.68425595
],
[
0.67681996,
1.08666751,
-2.70519728
],
[
1.80836691,
0.01719503,
-0.36353126
],
[
2.05575431,
0.07899783,
1.10249625
],
[
1.68160785,
0.92369978,
1.50063625
],
[
4.28452568,
0.59946142,
0.8444613
],
[
4.30455449,
0.68467145,
-0.41709447
],
[
4.00189643,
-0.18855072,
-0.85917389
],
[
2.54119719,
-0.83908642,
2.19152591
],
[
3.67139416,
-0.39014873,
1.64534336
],
[
2.34609463,
-1.47424576,
3.03366282
]
] |
[
false,
false,
false
] |
C6H5O2
|
C6H5O2
|
A6B5C2
|
[
"C",
"H",
"O"
] |
[
0.46153846153846156,
0.38461538461538464,
0.15384615384615385
] |
[
6,
8,
1,
1,
6,
6,
1,
6,
8,
1,
6,
6,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1438"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4441637015922858643924147
|
4441637015922858643924147416289440908809997707673235951263851526961449404111532675529055697683851248029696747907787996651608647694967408246097070686770163
| 2025-04-16T15:40:19
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,187.712412
|
[
[
-1.52040947,
1.22517622,
3.45484367
],
[
0.69596462,
-1.69675292,
-2.00773211
],
[
-0.73494323,
0.84690461,
-0.28611501
],
[
-0.0025883,
-0.21575029,
-0.03070718
],
[
0.8726218,
0.58917892,
-1.58271691
],
[
0.68935459,
-0.74875654,
0.45242755
]
] |
[] | null | null | null | null | null | -25.605175
| 3.968456
| 1.846274
| null |
CO_2488353922298641256758648
|
2488353922298641256758648671796101726776838240550849607583574696821410938905078281819476687270421001494457017431569507097525681043464514589239955007858282
|
10753119275172078609296672405940239509178552524341330006805387321341013559767148967602262649305061901913550939600730283305312021224517542680753847672176232
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.17009914,
-0.2060475,
-0.39575379
],
[
0.77370752,
0.38094716,
0.90048363
],
[
0.6602199,
1.4392821,
1.0246735
],
[
0.7777208,
-0.17994335,
1.8404939
],
[
2.46799111,
-0.30199047,
-0.24147375
],
[
3.60025331,
0.01606815,
-0.37815224
]
] |
[
false,
false,
false
] |
C3H2O
|
C3H2O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
6,
6,
1,
1,
6,
8
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_456"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4442980088430509803505184
|
444298008843050980350518428427995295481801758411667103631560903903468923088591124710212334825114898372733205207402683786902692747139412740858566346275306
| 2025-04-16T20:11:54
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,144.965604
|
[
[
0.11196659,
-1.14376205,
0.16468133
],
[
0.88902245,
1.360561,
0.06906976
],
[
0.74760209,
-0.40802809,
0.18354327
],
[
-1.37525677,
0.76227961,
-0.08319822
],
[
-0.36778935,
-0.58083967,
-0.32856999
],
[
-0.00554501,
0.00978921,
-0.00552614
]
] |
[] | null | null | null | null | null | -16.409922
| 1.626732
| 1.001341
| null |
CO_4347678830170452169991967
|
4347678830170452169991967029627011200267332994719350367617624666040073588871243099166243787311622138041668655545329354351825208373785364273632344515832683
|
1153450772734762261276099042305366522082893364327200435959156495324838319310965288369971176974014020801375190828887858741184666134551685296182814259234691
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.06987142,
0.73381548,
0.04793442
],
[
-0.02111298,
-0.66120226,
0.01683155
],
[
0.98319712,
1.30967879,
0.04105325
],
[
-0.8448753,
1.25480712,
0.02339789
],
[
-0.30574098,
-0.83773178,
-0.88947468
],
[
3.66995976,
0.02395745,
-0.01329816
]
] |
[
false,
false,
false
] |
CH4O
|
CH4O
|
A4BC
|
[
"C",
"H",
"O"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
6,
8,
1,
1,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1401"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4443877261049966983487152
|
4443877261049966983487152790729108356123255952909045334589640417946484078771262704422689128751304793966376351473790125178179004296775148185727553255537698
| 2025-04-16T18:55:10
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,360.976718
|
[
[
-0.036872,
-0.05010943,
0.05271127
],
[
-0.03787488,
0.00633381,
-0.0147807
],
[
0.09003977,
0.06620891,
-0.03247671
],
[
-0.0095044,
0.02328127,
0.02289098
],
[
-0.00869446,
-0.29207439,
-0.1633489
],
[
0.00237271,
0.17394975,
0.09510874
],
[
0.01004516,
0.06040062,
0.03748669
],
[
0.18141661,
0.01642916,
0.14619579
],
[
0.09369721,
0.05051024,
-0.06299114
],
[
-0.26772903,
-0.06821554,
-0.16209573
],
[
0.01455238,
-0.03109741,
0.03753329
],
[
-0.0091703,
0.00564098,
0.05088661
],
[
-0.02227879,
0.03874202,
-0.00712018
]
] |
[] | null | null | null | null | null | -43.899371
| 0.334762
| 0.131048
| null |
CO_1120901915982078501040904
|
11209019159820785010409048061615735371108482909329077634682372626802399313691571692587581430680663770549509501561616379108514034498239666907436476854086559
|
11631555181106760114161283874818015294776228903205963471241980119859535659123540993848415775448735222434453458922174424612560517921620969757854713807085802
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.21297365,
-0.95486863,
-0.69435586
],
[
0.46210655,
-1.81790487,
-0.73193461
],
[
-1.1966598,
-1.2421299,
-0.29501262
],
[
-0.30073071,
-0.48343315,
-1.68076016
],
[
-0.16476724,
1.12651435,
0.59176681
],
[
0.42311018,
0.01941976,
0.24191352
],
[
-1.17929335,
1.18996242,
0.09046789
],
[
5.95666021,
0.60474099,
0.22690339
],
[
4.19759554,
-0.89016323,
0.17866758
],
[
4.82649014,
0.28310136,
-0.41870968
],
[
4.9090625,
-1.72656095,
0.14977433
],
[
3.90265375,
-0.65890821,
1.20953362
],
[
3.31929328,
-1.09949046,
-0.44389868
]
] |
[
false,
false,
false
] |
C3H7O3
|
C3H7O3
|
A7B3C3
|
[
"C",
"H",
"O"
] |
[
0.23076923076923078,
0.5384615384615384,
0.23076923076923078
] |
[
6,
1,
1,
1,
6,
8,
1,
8,
6,
8,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1903"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4445951470071368325765284
|
4445951470071368325765284254219951352617251200618020774939233709511508696395760183599105063862489673866915759064340381447632540805707480271557185282440637
| 2025-04-16T21:21:56
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,244.917361
|
[
[
2.28768878,
-0.63384819,
5.22993869
],
[
-2.00194253,
0.3927379,
-5.60990013
],
[
2.27848187,
0.51964628,
1.5366931
],
[
-0.000532,
0.00036152,
0.00035114
],
[
-0.69574475,
-0.58546225,
1.33935474
],
[
-3.8041906,
-1.6315632,
-0.43047949
],
[
2.44731361,
2.62557618,
1.5227237
],
[
-0.35597446,
-1.97077806,
-2.32677902
],
[
-0.15509993,
1.28332982,
-1.26190275
]
] |
[] | null | null | null | null | null | -28.959817
| 5.969338
| 3.229595
| null |
CO_5280215112515010477346381
|
5280215112515010477346381069985993194097094915010795718434217619320825699418016019436279099474587116128632175123348050436884289838669949095299918488091170
|
12050499253321081947466366005563054511778645633462294287627455585785281113742216816281141401764945949840475301279107430561638680334811771990544673410249886
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.24357058,
0.06353399,
0.29934173
],
[
0.01954105,
0.47409709,
-0.06860382
],
[
1.31493579,
0.8112146,
1.06398905
],
[
7.16363528,
-3.50905735,
-3.28020361
],
[
-0.68878932,
0.3265352,
0.52902346
],
[
2.7116751,
-0.25389975,
-0.28857801
],
[
3.78466989,
-0.04438428,
0.15116379
],
[
2.61203206,
-1.21889853,
-0.6881979
],
[
1.23903275,
-0.9618694,
0.93673812
]
] |
[
false,
false,
false
] |
C2H5O2
|
C2H5O2
|
A5B2C2
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] |
[
6,
8,
1,
1,
1,
6,
8,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4462"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4450918122616272909504435
|
4450918122616272909504435301220858072596726529802004163150606375973621538503051636087364362460419689322107162525585460996583041424505031564231142177004847
| 2025-04-16T21:27:46
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,310.565625
|
[
[
1.94462962,
-0.66105169,
-1.28700046
],
[
-2.28568637,
1.16558926,
3.19921075
],
[
-0.31638794,
-0.93659636,
0.03266932
],
[
0.31699383,
-0.06196283,
-0.19536693
],
[
-0.66190665,
0.24386797,
-0.5420779
],
[
1.01236672,
0.2501065,
-1.20646713
],
[
-0.43842954,
1.74624664,
-0.02601004
],
[
-0.88144142,
0.25417865,
-3.01065135
],
[
-0.40270575,
-0.43994473,
0.36974945
],
[
0.92255103,
-0.12887097,
0.3044847
],
[
0.39133842,
-1.35735905,
0.02828451
],
[
-0.4354894,
-1.10009669,
1.07467924
],
[
0.5231043,
0.07415315,
-0.30943145
],
[
0.31106314,
0.95174016,
1.56792729
]
] |
[] | null | null | null | null | null | -51.411359
| 4.100965
| 1.606383
| null |
CO_5336819340986567435355222
|
5336819340986567435355222742371308151923822297078907454740307043237738053893264589336974806307351048378352879457412123379056168301307579974294657547313500
|
8634384773744879614307690240505028834251046407121897715879538537427390085709016343613114256919144911459437833393838613975783918129788088764962722234879365
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.95437487,
-0.0726154,
-0.55168218
],
[
-1.61762646,
0.81310705,
0.1228764
],
[
-0.10242998,
-0.56368711,
-0.08569556
],
[
-1.02858144,
-0.07126537,
-1.6384419
],
[
-2.24282827,
1.55856098,
-0.33014025
],
[
-1.80073991,
0.76749208,
1.25254449
],
[
4.54619315,
0.04270349,
0.18298711
],
[
5.86771612,
-0.76280495,
0.21731439
],
[
4.36234451,
0.43977481,
1.19030891
],
[
3.59673789,
-0.41865323,
-0.20516416
],
[
4.60352282,
1.06210252,
-0.34770001
],
[
5.74381849,
-1.7637213,
0.54878756
],
[
6.59325641,
-0.247417,
0.84174854
],
[
6.15867298,
-1.00614922,
-0.88660001
]
] |
[
false,
false,
false
] |
C4H10
|
C2H5
|
A5B2
|
[
"C",
"H"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
] | 14
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5879"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4444681109320435261823262
|
4444681109320435261823262877542317202229190687436159100124115127119566948115571129450680693383162105887939012746719042533623922931982015100210966435410438
| 2025-04-16T20:36:03
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,481.447531
|
[
[
-0.81857717,
1.58106309,
-1.92397384
],
[
1.29790302,
-2.33341373,
0.433091
],
[
-1.43406033,
1.34368555,
1.03738048
],
[
-0.42618761,
-0.71221349,
0.81313985
],
[
0.0460331,
0.9932086,
1.03639314
],
[
0.54744664,
0.17242068,
-0.14213466
],
[
-0.18079978,
1.13812153,
-0.08835713
],
[
0.47817298,
-0.59928293,
0.03352807
],
[
-0.26290467,
-0.94656966,
-1.79361877
],
[
-2.79601381,
-0.5391812,
1.37283915
],
[
8.11789844,
1.21434896,
0.15784112
],
[
-3.93129601,
0.2678722,
-0.7581298
],
[
-1.59564485,
-0.72480766,
1.55347631
],
[
-0.22024062,
-1.42879584,
-2.78379059
],
[
0.19079048,
-0.05730446,
-0.22054259
],
[
0.31517797,
0.4441161,
-0.2296779
],
[
-0.90193936,
0.34288131,
-0.07108528
],
[
0.3375325,
1.23404205,
-0.61052284
],
[
1.23670909,
-1.3901911,
2.18414427
]
] |
[] | null | null | null | null | null | -73.903968
| 8.20974
| 2.195322
| null |
CO_1044082108891128517499901
|
10440821088911285174999015589374969848753293490026403903496769167014559597133234894630674954945618298989833410145395912199368815480101803202767698051657563
|
2492842640850347608368951068126077327135687863201012207928004620694215862168617601771602156594543519839295502124151301736483894380438768361573647152353961
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.09444978,
-0.33970881,
-1.0130624
],
[
2.16871291,
0.2827306,
-0.46726273
],
[
1.4065913,
0.25672937,
0.86029154
],
[
0.11735131,
-0.09056139,
0.0462989
],
[
1.31924689,
1.22756687,
1.29227453
],
[
1.58901493,
-0.51533905,
1.61972608
],
[
-0.62794024,
0.65783634,
-0.16857477
],
[
-0.54151016,
-0.88471165,
0.43329757
],
[
0.95896403,
-0.63877517,
-2.00580459
],
[
3.56163062,
-0.31737913,
-0.58678004
],
[
3.10672299,
-1.72637919,
-0.04019484
],
[
2.20956218,
-1.79230251,
-0.11776138
],
[
4.78127141,
0.5833717,
-0.22220453
],
[
4.49269034,
1.55535554,
1.08804342
],
[
5.67958911,
-0.00135693,
-0.01486987
],
[
4.87796085,
1.15010824,
-1.14257486
],
[
3.45353187,
1.5752082,
1.32888039
],
[
4.92304376,
2.5239643,
1.04392943
],
[
4.95746248,
1.0952718,
1.88071234
]
] |
[
false,
false,
false
] |
C7H11O
|
C7H11O
|
A11B7C
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5789473684210527,
0.05263157894736842
] |
[
6,
6,
6,
6,
1,
1,
1,
1,
1,
6,
8,
1,
6,
6,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1094"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4444010267671204850717755
|
4444010267671204850717755099683901507523664280496255757589217976134657729777193578716083698794735302463077807303357686638423618909392623097309286138356665
| 2025-04-16T17:33:31
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,115.437109
|
[
[
0.00015326,
-0.00001256,
0.00001901
],
[
-1.60682086,
-1.0833477,
1.42890819
],
[
5.40468264,
1.69343849,
-4.55024831
],
[
-1.59514356,
-0.55559775,
-1.45542156
],
[
-0.37260514,
-1.17827547,
0.80337518
],
[
-1.83026634,
1.12379499,
3.77336749
]
] |
[] | null | null | null | null | null | -16.353694
| 7.265197
| 2.953088
| null |
CO_1082516483005037010506479
|
10825164830050370105064791189066091621699945652155564308482799887728187391139489557173943258387572734960448896053179220002600493003513152242449226431656096
|
2474861395697080046255312001915077448711678067799348113792286412854291382849356667737761267471512595263696085669837075449068412716697502489944848613966334
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.43387881,
0.5007513,
0.61132881
],
[
4.82987684,
0.70579394,
-0.36763629
],
[
3.9311453,
-0.06253431,
-0.00325975
],
[
3.43299289,
0.10490676,
-0.91195962
],
[
4.54518134,
-0.93805529,
-0.04054818
],
[
3.44627799,
0.37174183,
0.74765742
]
] |
[
false,
false,
false
] |
CH5
|
CH5
|
A5B
|
[
"C",
"H"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
1,
1,
6,
1,
1,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3291"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4462624785607533666068255
|
4462624785607533666068255456450984449719742910532177757113551272515793749090788122366196529670146129141345683770176042926366266001979952437619605541451244
| 2025-04-16T21:09:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,217.774234
|
[
[
2.61103705,
-2.01011316,
-0.84384065
],
[
1.27126001,
0.45885884,
-1.64109891
],
[
-1.07512433,
-1.62149592,
2.17708766
],
[
-1.3169057,
1.0558824,
-0.74270296
],
[
-0.00443677,
-1.37322233,
-1.41529493
],
[
-0.7902105,
0.84110721,
0.51109667
],
[
0.20337828,
0.31331304,
0.19316267
],
[
0.57599827,
0.21942029,
0.70929189
],
[
-1.47499632,
2.11624963,
1.05229855
]
] |
[] | null | null | null | null | null | -31.288956
| 3.40149
| 1.96352
| null |
CO_1289031746304717028001320
|
12890317463047170280013206487907771502670831929885173119404822390599051981440918297951127451278889891503660756461716931213557616447830801944765144733362218
|
1550822460733887609928218778808221434585063973105868302630726071212336900083215612189856452087115201023007704391013597146016951841858096280961257907552960
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.22208589,
0.34585977,
-1.55023843
],
[
0.38169257,
-0.40084503,
-0.90415431
],
[
0.29334353,
0.85836238,
-2.50482127
],
[
-0.94183367,
-0.47178855,
-1.64126708
],
[
4.76351027,
-0.43849272,
0.70446004
],
[
3.71975296,
0.11125039,
0.92447213
],
[
4.93872142,
-0.92569544,
-0.30437787
],
[
5.53202395,
-0.65935479,
1.44738511
],
[
-0.20729692,
0.93733668,
-0.68798821
]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
1,
1,
1,
6,
8,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5708"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4466357408684143257951784
|
4466357408684143257951784737971641054139864676872595990297918586290253381831954980888066219701963931825554478804651183705216470300928252421374624332634385
| 2025-04-16T16:28:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,178.505425
|
[
[
-0.57870839,
0.6100617,
1.45596398
],
[
-1.06388171,
0.08134916,
-0.63047757
],
[
0.96516583,
-0.6573501,
-0.72016855
],
[
0.80855437,
-0.08429411,
-0.06499521
],
[
1.99178853,
2.71938079,
-0.75372976
],
[
-0.33842847,
-2.61836894,
0.93428332
],
[
-1.78449015,
-0.0507785,
-0.2208762
]
] |
[] | null | null | null | null | null | -19.456026
| 3.454036
| 1.880232
| null |
CO_4933297715045654812576866
|
4933297715045654812576866605206628324607325044470088644496930421944062205842196060683496480327816728079342542531473005082246926951837405626432302616401972
|
5173906020605836376317090529181436304641255289081136154455786975084740545569491347879472172099650275835548414077779094540663667296427945807058311102802580
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.23630423,
-0.20649644,
0.70731416
],
[
-0.03019704,
0.09450573,
-0.52954284
],
[
-0.69370788,
0.06111266,
1.40670442
],
[
0.39970073,
0.84664629,
-0.97122681
],
[
3.76352886,
0.04452726,
-0.06248071
],
[
3.88605836,
-0.91689983,
0.31684375
],
[
4.88922568,
0.43911578,
-0.03103029
]
] |
[
false,
false,
false
] |
C2H4O
|
C2H4O
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] |
[
6,
8,
1,
1,
6,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7797"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4461396776743788730243691
|
4461396776743788730243691142851182842969207556082260209361661313100367125448229879249383313162123980852425534659411715161577108758796003205688349070922929
| 2025-04-16T21:21:56
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,257.565786
|
[
[
-1.11798271,
0.85632829,
-0.81318299
],
[
-0.14047866,
-0.77663585,
1.31336242
],
[
0.35454313,
-0.30740436,
-0.23299677
],
[
0.41455012,
0.53100136,
0.13527767
],
[
-0.10031655,
-0.15596402,
-0.14653284
],
[
0.3903561,
-0.31202301,
-0.25061894
],
[
-0.21747127,
-0.15939958,
0.0070934
],
[
0.11556647,
0.09813885,
0.02947383
],
[
3.24140532,
-1.11038112,
-0.30148711
],
[
-2.58945229,
1.37164175,
0.24857328
],
[
-0.35071965,
-0.0353023,
0.01103808
]
] |
[] | null | null | null | null | null | -39.565339
| 3.439557
| 1.12019
| null |
CO_3390088248878376886781215
|
3390088248878376886781215292122638981695851122614054587473367872800090120464916209490686807880061396673768912567954755425952295451279143766461158322388265
|
7451677888736714724176231714698531297859378433798128090337259785424516993026487717084978839237598279775359915526098942469582512271858868989790894485904934
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.26808631,
0.60656427,
-0.34531831
],
[
0.28071124,
-0.60642044,
0.33999067
],
[
-0.95039175,
1.20726242,
0.30744456
],
[
-0.90585576,
0.26855392,
-1.19884418
],
[
0.49911815,
1.3161313,
-0.70424132
],
[
-0.05595502,
-0.57186911,
1.40256327
],
[
1.37940135,
-0.67593744,
0.33680037
],
[
-0.11675149,
-1.54585493,
-0.08024028
],
[
4.65014989,
-0.15442233,
-0.05887613
],
[
3.46269422,
0.08852748,
0.04772584
],
[
2.6553862,
0.78518153,
0.13286315
]
] |
[
false,
false,
false
] |
C4H7
|
C4H7
|
A7B4
|
[
"C",
"H"
] |
[
0.36363636363636365,
0.6363636363636364
] |
[
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7474"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4467795588959919678915807
|
4467795588959919678915807911020158631806192131407990187449318674142528818473040476331330314350692279204567809999803492578719173294041955681260996008459523
| 2025-04-17T18:26:41
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,201.926323
|
[
[
-1.92068198,
-1.07235112,
-0.49300759
],
[
1.71733288,
0.85658223,
0.02658091
],
[
-1.56918288,
-4.09111829,
1.69804004
],
[
-0.00122098,
1.13163676,
0.87173413
],
[
1.29316857,
1.99587402,
-1.65014212
],
[
0.839801,
0.50119719,
0.16278318
],
[
-0.35921662,
0.67817922,
-0.61598856
]
] |
[] | null | null | null | null | null | -26.101146
| 4.699247
| 2.167353
| null |
CO_1298040505918366648307316
|
12980405059183666483073164222405138546501937604212242191186008469844859293850404268999469736510070077928148528510193549027660979142238101613203732870987850
|
3628926206289093495769511721581101713490374836804661022445279237135021089227842045440665200462134285563007547789771679089419464897006762986404265998153181
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.63649604,
-0.00186089,
0.40200178
],
[
0.44328791,
-0.49242121,
0.74953392
],
[
3.92047894,
0.2267026,
-0.29807449
],
[
2.45894457,
0.18485936,
-0.59053232
],
[
4.34845501,
0.76140295,
-1.05680595
],
[
4.08275325,
-0.86062593,
-0.51247174
],
[
4.19397864,
0.35352113,
0.77265458
]
] |
[
false,
false,
false
] |
C3H3O
|
C3H3O
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] |
[
6,
6,
6,
8,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4667"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4457895913846784307469743
|
4457895913846784307469743573822840713572397747371234156362776444119871457323793096395518962503615931175064680839698182577764046401033165860285169048239705
| 2025-04-16T20:20:36
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,420.07699
|
[
[
-0.42127058,
-1.77081158,
1.20803051
],
[
0.54148523,
1.26876032,
0.20029135
],
[
-0.45635258,
0.48040638,
1.1962198
],
[
-0.56953235,
0.94069997,
-0.47299554
],
[
-0.32060091,
1.06121647,
1.85133998
],
[
-0.2016026,
-0.62295872,
-4.33219224
],
[
-0.5461931,
-0.68379281,
0.10612877
],
[
0.7858667,
-0.46779221,
0.535757
],
[
1.65412365,
-1.33355484,
1.01009706
],
[
0.42558668,
3.40559407,
-1.04178882
],
[
0.43131054,
-0.43429919,
-0.167484
],
[
-0.06349069,
-0.74855085,
0.52147454
],
[
-1.76829372,
-1.05120024,
0.24143912
],
[
-1.37460255,
1.04144843,
-2.58113152
],
[
1.2592094,
-1.40394776,
1.66956804
],
[
0.62435687,
0.31878255,
0.05524595
]
] |
[] | null | null | null | null | null | -57.766534
| 4.381394
| 1.906861
| null |
CO_2240206340520598576122068
|
2240206340520598576122068199683103135511559834918990587956666563717927883815794977709541876725769739380824169225370102281645703548622264856387583165042693
|
5823517944110733612041805731093293348099258781568592324483201689896945871686831643417256052838761950947753827514912567341822742863671565145072563152443145
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.54777968,
0.46619527,
0.64966288
],
[
1.52498027,
1.51201692,
0.77991824
],
[
1.81638382,
-0.16908325,
1.49374699
],
[
2.32794117,
0.02592109,
0.01021059
],
[
0.15856587,
-0.02215347,
0.09032026
],
[
0.58399802,
0.02403889,
-1.12533556
],
[
-0.00467644,
-1.01141209,
0.5287352
],
[
-0.75059295,
0.66514854,
0.23412799
],
[
4.12699956,
-0.50495225,
-0.32539462
],
[
4.09220681,
-1.36520435,
1.03375739
],
[
4.98619259,
-1.96726145,
1.04475635
],
[
4.24667378,
-0.51797463,
1.73917879
],
[
3.22943589,
-1.88380042,
1.30476592
],
[
5.30529076,
0.39414267,
0.06145858
],
[
4.16816321,
1.022206,
-0.37755797
],
[
3.80671856,
-0.96293445,
-1.2718171
]
] |
[
false,
false,
false
] |
C5H9O2
|
C5H9O2
|
A9B5C2
|
[
"C",
"H",
"O"
] |
[
0.3125,
0.5625,
0.125
] |
[
6,
1,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
8,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5363"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012346906450122043512607
|
10123469064501220435126074318558197495526859232680459130875623154622006005783734764447599255773795671378253208939144414668044504154741261349153181374252902
| 2025-04-16T15:09:27
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,169.448797
|
[
[
-0.94451864,
-0.50342324,
3.87301185
],
[
1.51306961,
0.2730196,
-3.92760638
],
[
-0.81850552,
0.19956384,
-0.0798382
],
[
-0.21883009,
-0.25307344,
0.11091785
],
[
-1.09035839,
1.76924516,
-0.84704656
],
[
-0.07778766,
-0.11716718,
0.32632635
],
[
1.63693068,
-1.36816474,
0.54423509
]
] |
[] | null | null | null | null | null | -23.095886
| 4.217821
| 2.033719
| null |
CO_1121972177827309817529714
|
11219721778273098175297149730540127184700568891592007044377213352045267708782354682594496077838463540644348972384496551255719514196395734466360092228113315
|
4947283256336997530792906418724892070661057868187372808608002392584410723510088831647440654159939797958524598752598682687924911820587682252535733779926366
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.10492367,
0.13722878,
0.40446383
],
[
0.78216831,
0.11478368,
-0.5762227
],
[
0.14423525,
-0.03966982,
1.47153323
],
[
1.15559194,
0.27186292,
-1.57560231
],
[
3.16833901,
-0.31358673,
0.10151676
],
[
3.41469251,
-0.193919,
1.17342941
],
[
2.62498263,
0.69542483,
-0.23237813
]
] |
[
false,
false,
false
] |
C3H4
|
C3H4
|
A4B3
|
[
"C",
"H"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
6,
6,
1,
1,
6,
1,
1
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4977"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012432504014823007987519
|
10124325040148230079875197137208132921594190399859469480566615752391362283049815188046400172478304371037473661308665713996501453788636411553759461123019678
| 2025-04-16T18:52:09
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,237.767632
|
[
[
1.75715708,
0.36066191,
-0.76459798
],
[
0.53346812,
0.53977062,
0.5690028
],
[
-0.30638728,
-0.02421153,
-0.48500739
],
[
-0.0658344,
1.16989547,
-0.17467104
],
[
-1.91762196,
-2.04570356,
0.85508311
],
[
-0.10365073,
2.04885692,
1.10822634
],
[
0.76909202,
-2.31567947,
-3.47151868
],
[
-0.04773979,
1.0057317,
-0.04256992
],
[
0.79854389,
-0.92218012,
2.2721269
],
[
-0.72411089,
-0.38998018,
-0.03094831
],
[
-0.69291606,
0.57283824,
0.16487418
]
] |
[] | null | null | null | null | null | -36.542963
| 4.243267
| 1.771587
| null |
CO_1291291695483527505448157
|
1291291695483527505448157972151929000925217543945531409016118378299125277389828463162396605631821453452642767513382112290369226160797210846183688387817528
|
4177793552301312385625091966736947799630035544396066627512925321718041658821343463654356626835844018848605463042947373791079833588154890034811500344757678
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.07192069,
-1.61732717,
1.12516095
],
[
-2.97489893,
-1.73382475,
0.46967321
],
[
-2.28073447,
-1.29212053,
2.16482925
],
[
-1.63264107,
-2.6657935,
1.20140772
],
[
-1.261501,
-0.81858207,
0.6691235
],
[
5.16093675,
1.71015917,
-0.63899131
],
[
5.2219562,
0.32536036,
-0.71083873
],
[
4.95717225,
1.84105768,
0.45423436
],
[
5.69841208,
-0.25180418,
0.01760351
],
[
4.14979895,
0.09697509,
-0.64765789
],
[
5.63894797,
-0.15895185,
-1.65212994
]
] |
[
false,
false,
false
] |
C3H8
|
C3H8
|
A8B3
|
[
"C",
"H"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_318"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012488858518143319369026
|
10124888585181433193690263434623118250099086771956058702976705061442684625510460626267811742128165740662017346037344132092892324559283017158051652702710848
| 2025-04-16T15:42:51
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,306.519525
|
[
[
-2.631448,
1.1500379,
-0.25976772
],
[
-6.16952928,
2.48368001,
0.51307656
],
[
8.32715576,
-4.07258035,
-0.35538761
],
[
-1.41393601,
-1.86865958,
0.03042273
],
[
1.04942621,
1.24874145,
0.4636129
],
[
0.05164462,
0.50290026,
-0.38920957
],
[
-0.71334526,
-0.33596289,
0.14474802
],
[
0.42839409,
1.82929797,
-0.36352203
],
[
1.29157854,
-1.02893449,
-0.40029956
],
[
-0.21994067,
0.09147973,
0.61632628
]
] |
[] | null | null | null | null | null | -39.213195
| 9.276515
| 2.858297
| null |
CO_7313354813793018653218128
|
7313354813793018653218128151131145410868616394482846718448145173496003118049255098622192615744927950015499297566676398682203202578143894328669712528060253
|
1720072965690235034956314669811502401012737002908793343503317904883112039827589313356388911523156892732434680970818549454306407898283525695869459391388250
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6122594,
-0.70619993,
-0.16591092
],
[
-0.61604508,
0.56004608,
-0.05890789
],
[
0.51220351,
0.12599267,
-0.16748547
],
[
5.46541337,
-0.92228305,
-0.38951515
],
[
5.61555252,
0.33138926,
-0.51562833
],
[
6.17873162,
1.24097376,
-0.5240117
],
[
5.00644318,
-0.10710698,
1.65134285
],
[
4.60144411,
-0.21908308,
0.63847577
],
[
3.3867967,
0.51725426,
0.45751385
],
[
3.31443506,
0.54791617,
-0.53690604
]
] |
[
false,
false,
false
] |
C6H3O
|
C6H3O
|
A6B3C
|
[
"C",
"H",
"O"
] |
[
0.6,
0.3,
0.1
] |
[
6,
6,
6,
6,
6,
1,
1,
6,
8,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9569"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012788996112685023599332
|
10127889961126850235993327638806311575460320074302856877038828464139324869803986023838303954920680057904500888039907553353046373356392305076296389958206113
| 2025-04-16T18:22:11
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,240.932401
|
[
[
2.14011747,
1.18807927,
3.50053223
],
[
5.35913226,
1.68027059,
1.32298372
],
[
-1.03656135,
-1.2319785,
0.89732675
],
[
-3.76154472,
-0.28347316,
-3.24413998
],
[
-0.0693547,
0.3233417,
1.24293472
],
[
-0.08565633,
-4.27594597,
-1.87625573
],
[
-0.46109852,
4.33610731,
0.70246643
],
[
-2.25965462,
-0.23179606,
-0.26105007
],
[
0.40415709,
0.29279878,
-0.68881357
],
[
-0.22953657,
-1.79740397,
-1.59598451
]
] |
[] | null | null | null | null | null | -36.649893
| 5.770086
| 3.278503
| null |
CO_7069956764634061551029640
|
7069956764634061551029640873815538612053440226336879364048232602301473493757390347921445482126299418625968044446171540684858714466718501442601394484761360
|
2582228565127384259472216653270589101478655719795340913477011201517759204378978754931337783281430556990656548049690337013914285117761957689932661913033816
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.56034725,
0.17155953,
-0.86184027
],
[
0.15227553,
-0.14855353,
-0.22845068
],
[
0.18260644,
0.82798311,
0.31188479
],
[
-0.74283826,
-0.34425802,
-0.60615188
],
[
0.42835128,
-1.11332175,
0.21967333
],
[
2.54973292,
0.5995579,
-0.04666497
],
[
3.74221269,
-0.41778912,
0.86322759
],
[
4.76194292,
0.12978042,
1.12172977
],
[
3.17803242,
-0.66952789,
1.80147437
],
[
4.13746984,
-1.27068564,
0.41304728
]
] |
[
false,
false,
false
] |
C4H6
|
C2H3
|
A3B2
|
[
"C",
"H"
] |
[
0.4,
0.6
] |
[
6,
6,
1,
1,
1,
6,
6,
1,
1,
1
] | 10
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9310"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012842541586950043443771
|
10128425415869500434437719262578389648066331643570835184071285635194454788278687298927807506826496364976805814876495123080808365947990496162182934282787342
| 2025-04-17T17:45:49
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -12,427.235281
|
[
[
-2.56023781,
0.93239933,
0.39203932
],
[
2.93002399,
-0.09993562,
0.36053167
],
[
0.01354178,
-0.72782293,
-0.7645077
],
[
-0.10382474,
0.22946495,
0.38612705
],
[
-0.31365482,
-0.99569777,
-1.00100686
],
[
-0.84251112,
1.86997447,
0.5458183
],
[
0.99163536,
-1.40742554,
-0.54108964
],
[
0.06287411,
0.05324831,
0.72295337
],
[
0.22866788,
1.1841169,
-0.73951763
],
[
0.23430995,
0.43139619,
0.19093367
],
[
0.85930571,
-2.01080124,
0.01769031
],
[
2.0043463,
0.97123634,
1.3852979
],
[
-1.05794903,
-0.75587071,
-0.4415739
],
[
-2.44652755,
0.32571732,
-0.51369586
]
] |
[] | null | null | null | null | null | -50.19195
| 2.953813
| 1.712115
| null |
CO_1114921387404910234337462
|
11149213874049102343374625472887547001971569351276807952899943238921358693423953498105864684687261868685374484997960713679021188869735039775827705415185117
|
4471394298098636396680566888227425820943816619243379001349052183532703990717470819919136912649256451065071691322842327858991787335646557964132304363041587
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.12881562,
0.09183656,
0.02163825
],
[
1.22029517,
0.25138386,
-0.25468062
],
[
-0.55984958,
0.49702043,
0.96763441
],
[
0.33706618,
1.8885568,
-1.51826887
],
[
0.26547912,
0.8889001,
-1.1146464
],
[
-0.49054136,
-0.40103106,
-1.41398728
],
[
0.0815017,
-1.21385142,
-1.74462603
],
[
-1.47118764,
-0.30638415,
-1.9177551
],
[
4.21151271,
-0.05549277,
0.08490694
],
[
4.32703704,
1.35345807,
0.35950215
],
[
4.86171187,
-1.08201436,
0.73903777
],
[
5.85503829,
-1.07768087,
1.36343812
],
[
4.41801666,
-2.00789351,
0.4087282
],
[
3.3153735,
-0.35843049,
0.21879837
]
] |
[
false,
false,
false
] |
C4H6O4
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
8,
1,
1,
6,
6,
1,
1,
8,
8,
6,
8,
1,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1149"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1012843916872573151886899
|
10128439168725731518868998545887713669823943147723432211043121746631465140933889733742047163419424570735687385533046270748072815901059104135356879445666509
| 2025-04-17T18:16:17
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,499.484437
|
[
[
-1.99860744,
2.17302282,
2.59495259
],
[
0.98166655,
0.62684781,
-1.93338362
],
[
-0.47353968,
0.54304843,
-0.09218347
],
[
-0.2626662,
-0.49974091,
2.20879921
],
[
1.62390497,
-0.88428923,
-0.12918605
],
[
0.58895231,
-1.47751113,
-5.45730238
],
[
0.43723997,
-2.01552194,
2.08294684
],
[
0.23981993,
0.52937386,
0.47433629
],
[
-1.1206715,
1.01743796,
0.23288844
],
[
2.48074603,
0.26690402,
1.39976208
],
[
-2.76934974,
-7.19052157,
-1.52130186
],
[
-2.14282346,
-0.88451918,
-0.68972238
],
[
-0.69252935,
1.02940167,
-1.51817042
],
[
4.21596944,
0.48048408,
-1.34161461
],
[
-2.37887932,
5.17037071,
2.88186101
],
[
1.17673173,
-0.72709543,
4.94648548
],
[
2.35677263,
2.99671608,
-1.58008179
],
[
-1.69702568,
-0.5859632,
-2.38290502
],
[
-1.40284616,
-0.3868698,
-0.68656664
],
[
0.41111247,
-1.81936474,
0.33488105
],
[
0.42602251,
1.63778968,
0.17550527
]
] |
[] | null | null | null | null | null | -77.201483
| 7.854124
| 3.110521
| null |
CO_6942967174206622789845862
|
6942967174206622789845862605989434662028926316231844154717812315811761433407475416291489025233092308953251091282788770570989512861418684150121870246847332
|
3379895445627492969635992681297073767178045094168274281957226463417721133330822283127471279976338437179374916403155719513063865933906233543124202554006555
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.02866968,
-1.45535594,
-0.50561539
],
[
0.36662471,
-1.21362726,
0.78891017
],
[
-0.54489424,
0.46551635,
-0.5238327
],
[
0.48941125,
-1.45355822,
1.78521907
],
[
-0.03462281,
-0.40133346,
-0.17222582
],
[
0.74035064,
-2.53917015,
-1.36458108
],
[
0.06416749,
-2.03732736,
-2.26530931
],
[
1.57199441,
-2.78211551,
-2.09463196
],
[
0.66538376,
-3.61303529,
-1.01634757
],
[
3.82600059,
0.71102747,
0.57298015
],
[
4.85161796,
1.22544031,
1.91762405
],
[
4.0017034,
-0.31944237,
0.87076496
],
[
4.98711393,
0.3763404,
2.724879
],
[
5.7772406,
1.42103955,
1.61430887
],
[
4.62717055,
2.0170344,
2.42685873
],
[
3.96377576,
1.30636581,
-0.71497147
],
[
5.13170217,
2.1605509,
-0.56524611
],
[
3.26466917,
1.25549958,
-1.45478319
],
[
5.93653417,
2.35704379,
-1.34347719
],
[
4.92397618,
3.28053551,
-0.26686244
],
[
5.73548999,
1.48831735,
0.05708319
]
] |
[
false,
false,
false
] |
C8H13
|
C8H13
|
A13B8
|
[
"C",
"H"
] |
[
0.38095238095238093,
0.6190476190476191
] |
[
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 21
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5273"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1013113967932588479289716
|
10131139679325884792897161156252833616544009769751942582683766742738310169493232412849161980173276892063707457662935363764577533820445670368306400118875138
| 2025-04-16T16:49:41
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,447.202094
|
[
[
-1.92770061,
-1.14244891,
-0.86334866
],
[
1.2863903,
0.73599398,
1.80255202
],
[
-0.16977307,
-0.42786716,
0.08440112
],
[
-0.45869065,
0.21978092,
0.8286372
],
[
0.26209417,
0.42269263,
-0.04389144
],
[
0.02546632,
-0.49711645,
-0.87970196
],
[
1.02149446,
0.67822263,
-0.94235526
],
[
-2.36459908,
-1.75195543,
0.67052927
],
[
1.04285477,
-0.17525289,
-0.79216331
],
[
0.08947606,
-0.23458387,
-0.20929887
],
[
-1.24570127,
0.63134957,
0.14142353
],
[
0.1390379,
-0.29508835,
0.25363356
],
[
0.45889769,
0.85908213,
0.28966049
],
[
-0.50166778,
0.37620426,
-1.26264527
],
[
1.96827699,
-0.45589168,
1.50626621
],
[
0.16117696,
0.92712898,
-0.5507509
],
[
0.21296683,
0.12974964,
-0.03294772
]
] |
[] | null | null | null | null | null | -67.09441
| 3.018325
| 1.294294
| null |
CO_2749364135569660472817530
|
2749364135569660472817530460844159941194221631802377263012114523906965108833996597735492605807846674313665874557136201997291968878154135262931971991289267
|
5317781970500261540750437361342357655898450123868823740213715637015396840804246393236348174035278023064648756732248184570354321692155407351932338571081285
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.60347971,
-0.6845435,
-0.50330731
],
[
0.58281741,
0.71830689,
1.34207795
],
[
-0.96052791,
-1.6759823,
-0.71559453
],
[
0.20475291,
0.43123381,
2.29859569
],
[
1.54458305,
1.19965417,
1.29342065
],
[
0.10365464,
0.09815481,
0.32413826
],
[
0.51345994,
-0.09641335,
-1.05418868
],
[
5.43273667,
0.12971792,
-0.12484005
],
[
5.14902283,
1.13955526,
0.97477825
],
[
6.45195267,
0.04248121,
-0.49388846
],
[
4.17376738,
1.5071005,
0.77874105
],
[
5.20897061,
0.77495471,
1.99813464
],
[
5.84688713,
1.9472898,
0.82977526
],
[
4.21370362,
-0.28706834,
-0.95968697
],
[
4.43855338,
-1.15252266,
-0.05310732
],
[
3.39891538,
-0.20192496,
-1.66799462
],
[
4.11935089,
-2.03697459,
0.49461413
]
] |
[
false,
false,
false
] |
C7H9O
|
C7H9O
|
A9B7C
|
[
"C",
"H",
"O"
] |
[
0.4117647058823529,
0.5294117647058824,
0.058823529411764705
] |
[
6,
6,
1,
1,
1,
6,
8,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9679"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4457628640074628742576595
|
4457628640074628742576595610552982850317250347229288211013665744845472281445089112563021036815170630044428828717160507295313586758812490111755263056213061
| 2025-04-16T15:44:43
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,136.321549
|
[
[
0.89100085,
1.08886725,
-1.03851688
],
[
-0.55630805,
2.02808352,
-0.09382476
],
[
0.77355658,
-1.44719574,
-0.57286007
],
[
-1.47811349,
0.98873149,
0.68845208
],
[
1.25205683,
-1.57247986,
-0.02205851
],
[
-0.88219273,
-1.08600666,
1.03880814
]
] |
[] | null | null | null | null | null | -20.462356
| 2.10509
| 1.875274
| null |
CO_5210460819448886334665464
|
5210460819448886334665464863389287166977041070795673195019722890089121330034747306402389649381616626373367485892982544293759993940935853902037294376859851
|
2275671783036174295046838919033554772003521215857765989718700030019659238905366609599447317576105748563266177974405080272366207954875966094018481329515921
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.17974397,
-2.23187965,
0.72131576
],
[
4.48357086,
-0.35394943,
-0.13356267
],
[
3.75861405,
0.64833514,
0.07568183
],
[
5.31072293,
-1.05825162,
-0.44992967
],
[
3.02770463,
1.51061867,
0.17702681
],
[
0.59603183,
-1.72829173,
0.24127641
]
] |
[
false,
false,
false
] |
C2H4
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
1,
6,
6,
1,
1,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7278"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4457146595409653227174754
|
4457146595409653227174754154218277050724057348501624030964959103176196779070928726329599669864664473328355188130387089209823244586904505095893731399870180
| 2025-04-16T21:09:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,396.275414
|
[
[
0.75811375,
5.26814857,
1.91844735
],
[
-0.12865358,
-0.539775,
-2.15040355
],
[
-0.00561518,
-0.37223756,
0.30962739
],
[
2.14143148,
-0.97618512,
0.03719001
],
[
-0.03579779,
0.38430586,
0.47452332
],
[
-1.39260065,
-3.30237688,
-0.86132392
],
[
-1.31687349,
-1.34957957,
1.70851851
],
[
-0.92248773,
0.13072145,
-0.69991567
],
[
1.04244717,
-0.41144189,
0.24344186
],
[
-2.72070277,
3.80553074,
-2.81691702
],
[
0.71582662,
-2.47508295,
1.52021355
],
[
-2.31992722,
1.29244032,
-1.93087354
],
[
3.79816811,
-1.39140928,
2.18456707
],
[
0.38667128,
-0.0630587,
0.06290465
]
] |
[] | null | null | null | null | null | -57.321548
| 5.657611
| 2.61432
| null |
CO_2875036581916360849937357
|
2875036581916360849937357734820528401784134272926066516354652352571483468338217847113338890263712101697084315616587032971958793098784454756982186476584069
|
4704286244388040765484051529219890600945156685353247064064714651106123590418862714221181845241519296776235768426414034189932992996561036368043731290287853
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9496281,
1.41228895,
0.24511436
],
[
1.50815731,
-1.59231634,
-0.00839216
],
[
1.21038269,
2.43343956,
0.4819894
],
[
2.20303864,
2.07567499,
-1.24465094
],
[
1.84313103,
-1.34921492,
0.85808138
],
[
0.32107332,
0.54595699,
-0.26499232
],
[
0.25915136,
-0.89289765,
-0.24833497
],
[
-0.21546402,
-1.10262763,
0.74463002
],
[
-0.41428878,
-1.29723675,
-1.04322197
],
[
3.02568216,
1.41324591,
-0.83813484
],
[
3.46917832,
0.45353778,
-0.29358822
],
[
4.15567468,
-0.42199389,
0.51193688
],
[
5.31731785,
-0.40509961,
0.80793016
],
[
6.25221532,
-0.5697059,
1.29044823
]
] |
[
false,
false,
false
] |
C7H6O
|
C7H6O
|
A7B6C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.42857142857142855,
0.07142857142857142
] |
[
6,
8,
1,
1,
1,
6,
6,
1,
1,
6,
6,
6,
6,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8987"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.