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_4464898683577667664367225
|
4464898683577667664367225899001265925553491729435548006798406732559842711724315752083511304595458420276880824040945653384177995198700021633951619048859118
| 2025-04-16T18:33:37
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,133.782428
|
[
[
4.00369893,
1.85680198,
-4.24182375
],
[
-0.98105138,
-1.06714269,
-0.29962133
],
[
0.18720696,
-0.49726446,
-0.48945995
],
[
-0.24044972,
-0.91442628,
4.95654007
],
[
-8.4744851,
-6.82539236,
7.54886704
],
[
5.50508031,
7.4474238,
-7.47450208
]
] |
[] | null | null | null | null | null | -17.923235
| 13.243424
| 6.419077
| null |
CO_9979455415849923338502635
|
9979455415849923338502635631424631973374808657442568661874988359438457438502454937961857150886007432967795310358102160885808349215051114947097115997282590
|
925212745706752994158494913863279101516870159688664141712925483514617776544348195591346028668527297996464600661712340961038401401370473919869044044997004
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1027169,
0.08641849,
0.19004652
],
[
0.58180422,
-0.69753981,
-0.28668703
],
[
0.71971629,
1.11796978,
0.0055642
],
[
1.28900683,
0.01871679,
1.15937757
],
[
2.74926141,
-0.15671293,
-0.19922191
],
[
3.17325091,
0.39845887,
-0.76892376
]
] |
[
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_8901"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4464439257318730761278135
|
4464439257318730761278135604239550728499545693390972115456557954565251726827597069783757670409270293068083006501617679838238392289688622944983896191935253
| 2025-04-17T17:45:49
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,252.758516
|
[
[
-2.24343647,
0.92347876,
-1.04983962
],
[
0.20408332,
-0.99722716,
-0.26187708
],
[
0.47161213,
-0.29734364,
1.39780548
],
[
1.03985882,
0.56256573,
-0.17504238
],
[
-1.77616737,
1.13845817,
-0.57407165
],
[
1.32643485,
-1.85123341,
0.70515781
],
[
-0.24929059,
-0.60260233,
-1.0006158
],
[
0.60655357,
1.06824542,
1.35815234
],
[
1.06252607,
0.66455341,
-1.41560488
],
[
-0.44217433,
-0.60889495,
1.01593578
]
] |
[] | null | null | null | null | null | -35.779521
| 2.643479
| 1.714563
| null |
CO_1168263786822439736124195
|
11682637868224397361241955730053190862414800665701790801037176649518119297292069867076338265618428831047764778311754805035862681628564996074780264422127937
|
13323957766025249097117328820444899072332353572452384335356587197320127883009938355584741074773757615785064162095200720957210068992989134080974147407386003
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.38104462,
0.30612197,
0.37671901
],
[
-0.35270498,
-0.32539584,
-0.36750747
],
[
0.06690845,
0.43599011,
1.40419872
],
[
0.99082971,
1.08105065,
-0.05997255
],
[
3.53102653,
0.46430351,
0.08908953
],
[
4.48754838,
-0.44634466,
-0.09051265
],
[
2.53585261,
0.21369298,
0.47016929
],
[
3.54568227,
1.40028772,
-0.47875816
],
[
5.41760903,
-0.37341088,
0.48232574
],
[
4.27952359,
-1.45456162,
-0.4567794
]
] |
[
false,
false,
false
] |
C3H6O
|
C3H6O
|
A6B3C
|
[
"C",
"H",
"O"
] |
[
0.3,
0.6,
0.1
] |
[
6,
8,
1,
1,
6,
6,
1,
1,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2849"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4472931415399985193204921
|
4472931415399985193204921086428587173743759293292946690520002833167461965342340302362388244933046949907709995396324093692045868671181575369172687661092280
| 2025-04-16T16:28:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,129.310547
|
[
[
-3.54651969,
-1.100699,
2.93584153
],
[
3.21242283,
0.9028403,
-2.41174893
],
[
0.33411477,
0.19785322,
-0.52411836
],
[
4.61641472,
0.56206391,
-0.49353566
],
[
-4.61643263,
-0.56205844,
0.49356143
]
] |
[] | null | null | null | null | null | -14.472805
| 4.733762
| 3.771301
| null |
CO_5244473329635514242116513
|
5244473329635514242116513301793058291375447407462463007320901995300594123992699649855550832408000452058381512252682656217395025157819157324091690844979619
|
5652009001108567955460116735126826035880486493914721119252982150469741345406239622329880059077007481915906802349009719622033912625387789527135227001069653
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.76486328,
-0.35453188,
0.07490665
],
[
0.0634983,
-0.07765275,
-0.66392562
],
[
-0.73774117,
-0.76558497,
1.16097195
],
[
5.85270585,
3.04198618,
4.30303012
],
[
6.99105085,
3.18059164,
4.18127792
]
] |
[
false,
false,
false
] |
CH3O
|
CH3O
|
A3BC
|
[
"C",
"H",
"O"
] |
[
0.2,
0.6,
0.2
] |
[
6,
8,
1,
1,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9978"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1013961822952671170132103
|
1013961822952671170132103191135822281926747030567080427859200754507053416258322456859062189071701431511309760736211818912035014752696107215613529260493058
| 2025-04-16T21:43:25
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,405.681225
|
[
[
-9.29738221,
-10.52297423,
-4.57373434
],
[
6.65955492,
1.67267746,
-3.19992744
],
[
-2.23235411,
-1.35026067,
1.78256797
],
[
4.13324711,
4.54996997,
4.28021808
],
[
4.45321321,
2.29610551,
-0.34847395
],
[
-1.40613653,
0.87182425,
2.46458899
],
[
-0.24528068,
0.63513871,
1.40753545
],
[
-2.01525118,
2.68353691,
-4.79820104
],
[
2.24374069,
0.60890809,
2.52266806
],
[
-2.79427386,
-1.6215131,
-0.9521869
],
[
0.30071121,
-1.12870845,
1.85333791
],
[
-1.39736949,
1.46766795,
0.42870473
],
[
1.23086437,
0.51969817,
-0.79261085
],
[
0.36671655,
-0.68207056,
-0.07448669
]
] |
[] | null | null | null | null | null | -54.030871
| 14.767984
| 4.413969
| null |
CO_1107048654120884155964061
|
11070486541208841559640615991054440344514214776809106074878295687070113404864366206299477759139753609048083951171133883929108139489889076406037805332144550
|
5293172922420881058594699432563792778268408356564246168065496298149098042358438514314103656808100693949758728578483321417919052435610397221035071354319843
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.43894332,
-1.81307387,
-0.60671071
],
[
1.84948912,
0.1575991,
1.92625536
],
[
1.26965421,
-0.31952483,
2.60363088
],
[
2.00730031,
-0.8391443,
-0.33756961
],
[
0.18069383,
-2.72958545,
-0.97976138
],
[
2.71903289,
0.84035041,
2.10046543
],
[
0.45988794,
-3.14583093,
-1.86456175
],
[
2.65100814,
-0.30468509,
0.86623396
],
[
3.81906751,
0.46576463,
0.12602863
],
[
4.34802103,
1.82991674,
0.02205924
],
[
3.82040967,
2.95272519,
-0.71692194
],
[
4.72272966,
-0.31033462,
0.06847631
],
[
5.3037969,
1.92217654,
0.49845567
],
[
3.10737843,
3.47248954,
-0.26389236
]
] |
[
false,
false,
false
] |
C6H6O2
|
C3H3O
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] |
[
6,
6,
1,
6,
8,
1,
1,
6,
6,
6,
8,
1,
1,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8388"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014054151060087046537501
|
10140541510600870465375017349112618716411302341236946042044970995931479919226151244360073201268383989035091951749965888613002619727262464055650880958728720
| 2025-04-16T18:34:37
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,220.108401
|
[
[
1.97200017,
-0.91188908,
1.10245189
],
[
-2.51668683,
-1.30019239,
-2.59073467
],
[
-0.49489258,
0.92337795,
0.08726208
],
[
1.05161332,
1.29344432,
1.40051418
],
[
1.00975811,
1.73319695,
0.47703838
],
[
2.53320896,
4.60950866,
1.52317972
],
[
-4.90588754,
-7.99737121,
-0.80798845
],
[
1.3508864,
1.6499248,
-1.19172314
]
] |
[] | null | null | null | null | null | -30.565284
| 9.416928
| 3.612626
| null |
CO_2593476041705330847038493
|
2593476041705330847038493839997443728835832827894672064988437866671498621833518513106112599719061686061004834076985272617725381320432017475704577437590843
|
8670731875002222418485490773596187830866976022599000990232693350810735645333593934546303484778076562990742268001527980855996564952299812600563431765002032
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0295075,
0.21286254,
-0.19098496
],
[
-0.94096092,
0.00581867,
-0.90832761
],
[
0.83406549,
-0.55039425,
-0.0622349
],
[
-0.12911509,
1.12845761,
0.34874926
],
[
4.97545576,
1.30033889,
1.04359695
],
[
4.70470885,
0.33368622,
0.82911573
],
[
4.14262318,
-0.5842606,
0.40726388
],
[
3.5096169,
-1.52139436,
0.63030377
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
8,
1,
1,
1,
6,
6,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9047"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014050203368052133747246
|
10140502033680521337472469954879421090148332065576622403899242636192772100956193917701179521575144897004174921999786747740978583071968782468479930069953149
| 2025-04-16T16:28:49
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,247.070257
|
[
[
-1.68670381,
0.50449563,
-0.21561672
],
[
-0.8472158,
-0.37696536,
-0.46983381
],
[
-0.0358401,
-0.81739026,
0.36866495
],
[
0.79905826,
0.41186208,
-0.40178247
],
[
0.90190368,
0.5023447,
0.29533212
],
[
-0.57492863,
-1.88872687,
-0.63825362
],
[
1.1425784,
1.40619894,
0.59305064
],
[
0.59089442,
0.24116706,
0.42928411
],
[
-0.28974643,
0.01701408,
0.0391548
]
] |
[] | null | null | null | null | null | -31.112712
| 2.074898
| 1.201383
| null |
CO_7172457105894623387116114
|
7172457105894623387116114045781056432939599205372151729740930563217318062380392368015822020404213351163492315861139448501082508079573030254983353489467020
|
1497862125111380340870744491437864085747080193210021197643689738466837016515718296500092359078797500248475298622345374353643066510275033752733636649010450
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.88748165,
-0.07706951,
-0.72263032
],
[
0.57166694,
0.00924642,
0.66575369
],
[
1.00459328,
0.93807901,
-1.20139685
],
[
0.11542163,
-0.7487326,
-1.18328826
],
[
-0.25789252,
-0.53439781,
0.74964165
],
[
3.02800994,
-0.47518016,
-0.06380883
],
[
3.63612737,
0.54119929,
0.04721019
],
[
2.6006291,
-1.17870954,
0.69577474
],
[
2.24610706,
-0.63249903,
-1.00595807
]
] |
[
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_2719"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014190977941289004211585
|
10141909779412890042115858132639966886307613613549826254723068032519059135099358002108263588708252158269398370033734304348342457672486164418561058511997943
| 2025-04-16T20:53:47
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,234.025591
|
[
[
-1.44004787,
4.55662419,
4.64982849
],
[
0.93597066,
-4.98752507,
-6.12382875
],
[
-0.2640289,
0.36981342,
1.48039766
],
[
2.8416328,
-0.07681355,
2.14808406
],
[
0.38471852,
1.5914142,
-4.73479385
],
[
0.02411342,
-0.57669933,
0.57109434
],
[
-1.02808905,
0.08622036,
0.64613972
],
[
0.01692346,
1.11656919,
-0.51859462
],
[
-1.47119304,
-2.07960341,
1.88167296
]
] |
[] | null | null | null | null | null | -30.764535
| 7.953158
| 3.463311
| null |
CO_1333281292700401471295165
|
13332812927004014712951659189143569347229821105283839668138150671775678919927229853036155155382603953263351558310384148136826035266254376814177471298018660
|
12791326382538843007220036382858139285186491370334370573954035789616671321483200228844078490755830378008067707765581820472211099360269502265855050904497419
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.61787032,
0.22774544,
0.09301919
],
[
0.80926474,
-0.63165565,
-0.70020904
],
[
0.99990408,
-1.14251412,
-1.67961367
],
[
3.62744031,
0.23539555,
0.94077755
],
[
3.19256006,
0.09423812,
-0.32358372
],
[
4.74686188,
0.15781575,
0.87052533
],
[
3.59904609,
1.2685445,
1.31163099
],
[
3.2521343,
-0.60074099,
1.6029981
],
[
3.65178269,
0.82911097,
-0.9445348
]
] |
[
false,
false,
false
] |
C3H5O
|
C3H5O
|
A5B3C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5555555555555556,
0.1111111111111111
] |
[
6,
6,
1,
6,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3245"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014252936222317704352405
|
10142529362223177043524050611401769769564237453310330956379965248438486366400489730276186388116248142988801312220475237931575923394785774924878560796512697
| 2025-04-16T16:25:26
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,280.259926
|
[
[
-0.74678016,
0.83054988,
4.09307997
],
[
0.25226055,
-4.14387583,
-1.27281229
],
[
-0.84459611,
0.37731892,
-0.43420119
],
[
-0.51476931,
2.18508845,
-0.60119804
],
[
0.57347004,
-0.4060383,
-0.37389717
],
[
1.29202915,
1.12372916,
-1.40291342
],
[
-0.21627065,
-0.75180476,
-1.81339722
],
[
-2.60696527,
0.50435217,
1.42304906
],
[
0.66460311,
-0.23062229,
0.27656093
],
[
1.67414065,
0.70782155,
-0.06070163
],
[
0.47287801,
-0.19651896,
0.166431
]
] |
[] | null | null | null | null | null | -36.866503
| 4.34228
| 2.094639
| null |
CO_5706579725861390249056158
|
5706579725861390249056158679061786074044682399307630794317014531117689683294692102300084780864881523653148590886476597872397981714401450044154892523466682
|
8412606404216769836951170826671976651604806804655769418311044648932834467700448274210952645076202934445115029189875636864378252096739348240248564123295489
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.38853488,
0.47745869,
-0.13199875
],
[
0.30437072,
-0.31212838,
-0.94337312
],
[
0.27007608,
0.67944145,
0.78148936
],
[
-0.66606695,
1.35789455,
-0.62163594
],
[
-1.35100096,
0.06264351,
0.26634852
],
[
0.79791045,
0.20654015,
-1.53518665
],
[
4.64376845,
0.01957774,
0.40914117
],
[
3.39232696,
-0.20982699,
0.75809193
],
[
4.6270223,
0.67488797,
-0.5183265
],
[
4.80010503,
-1.06416668,
0.07784586
],
[
5.29469559,
0.44472264,
1.18791397
]
] |
[
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_6673"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014365200707379511675129
|
10143652007073795116751299197925943444006194816649557294384454987012155592659503530543403576012923936383928479914510403019930654850149269232125818447597627
| 2025-04-16T20:10:06
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,291.858171
|
[
[
-0.36454015,
-0.42395352,
0.88949453
],
[
-2.60120146,
-2.4418348,
1.45512728
],
[
-0.07043188,
0.11948677,
-0.5223635
],
[
0.74021544,
0.15910111,
-1.11283125
],
[
-0.30261213,
0.82198133,
-0.07305214
],
[
0.79805286,
2.04601571,
-0.68329717
],
[
-0.37217132,
-0.00616819,
0.47638614
],
[
2.19322134,
-0.27083408,
-0.42597579
],
[
-2.81886665,
0.44425458,
1.27523274
],
[
2.77336529,
-1.06021555,
2.08623297
],
[
-0.2822542,
0.17173212,
-0.11271057
],
[
1.12938749,
0.39359874,
-2.74587618
],
[
-0.82216463,
0.04683578,
-0.50636707
]
] |
[] | null | null | null | null | null | -46.421845
| 3.853077
| 1.837651
| null |
CO_8918573831728334795022547
|
8918573831728334795022547606456413198270808391742081436742729977912590292684178513503669948787296445749870943890951774206145606673125911413602289414536129
|
6545092919699561826835877345260333091686667287765254512976387482422400572726399555921531353639308947961682774530507209278378964034652208662777591576512121
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2793817,
-0.48350634,
-0.50898248
],
[
-1.47319183,
0.35935333,
-0.01289101
],
[
0.41277611,
-0.5656662,
0.36453203
],
[
0.21651225,
0.06207185,
-1.27618551
],
[
-0.46240049,
-1.55040786,
-0.79761688
],
[
-1.41878153,
1.4023647,
-0.00742369
],
[
-1.46487598,
0.15343434,
1.0628231
],
[
-2.62095352,
0.17150766,
-0.24048843
],
[
4.32783622,
0.09580742,
0.40318806
],
[
5.56312598,
0.03813562,
0.17083129
],
[
6.28870408,
-0.2499404,
0.96861764
],
[
6.02283215,
0.05778456,
-0.7476554
],
[
3.37719261,
0.40219642,
0.052044
]
] |
[
false,
false,
false
] |
C4H9
|
C4H9
|
A9B4
|
[
"C",
"H"
] |
[
0.3076923076923077,
0.6923076923076923
] |
[
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 13
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9382"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014478236288580757514705
|
10144782362885807575147051502420226304410801641850748814020295220474143594110209309179340542900314227809981766940283238366002910995085310855488733823268897
| 2025-04-16T17:54:22
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,401.651243
|
[
[
-0.0024346,
-0.58427621,
0.00605529
],
[
-1.14811824,
0.88099296,
-1.11379137
],
[
-0.55742872,
-0.13301566,
0.19348377
],
[
0.94196243,
-0.26357617,
-0.11474977
],
[
0.44655279,
0.71697666,
1.33070007
],
[
0.01966931,
0.54630606,
-0.97553237
],
[
0.72285322,
-0.90103807,
0.41177109
],
[
0.40313923,
2.37933848,
-0.94293571
],
[
-0.81092764,
-1.09620606,
2.20208441
],
[
-0.01372267,
-1.5480407,
-1.00032388
],
[
-0.13707264,
0.82030782,
-1.00054274
],
[
-0.35575698,
-0.45281647,
-0.03639392
],
[
0.08104137,
0.1165723,
0.12538828
],
[
0.70894149,
-2.20903678,
0.31541483
],
[
0.27434245,
0.33984553,
-0.08531135
],
[
-0.57304079,
1.38766632,
0.68468338
]
] |
[] | null | null | null | null | null | -56.116565
| 2.590927
| 1.340565
| null |
CO_1233018588881610270039123
|
12330185888816102700391232121601497199052959581884131404048650103471559566765394442190045593654454855118026279963275301465990238007636621227618231955892380
|
11192527229950730906726847516425361977954085059831029167680823812344160370217457070774598854059462763879848935771742546166553743666638634861061166827801113
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.85547797,
0.27615313,
0.09372863
],
[
0.39312096,
0.24427598,
0.28147013
],
[
2.50163382,
1.1166028,
-0.1936851
],
[
2.21552628,
-0.73882637,
0.080925
],
[
-0.12565535,
0.10168383,
-0.78213159
],
[
0.00008084,
1.1331157,
0.82564724
],
[
-0.19592353,
-0.80148522,
1.07440381
],
[
-0.45727962,
-2.05309753,
1.3747925
],
[
-0.69456456,
-2.16023441,
2.37667916
],
[
-0.47122655,
-2.83648881,
0.67581789
],
[
6.08712669,
5.26302225,
2.55641434
],
[
2.52086932,
-4.11149263,
-3.9418692
],
[
2.55743821,
-3.94269847,
-2.98774394
],
[
5.98705776,
5.88178706,
1.77681227
],
[
1.94105275,
-4.90191408,
-3.99507831
],
[
5.66058786,
6.6805975,
2.15241785
]
] |
[
false,
false,
false
] |
C4H10O2
|
C2H5O
|
A5B2C
|
[
"C",
"H",
"O"
] |
[
0.25,
0.625,
0.125
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
8,
1,
8,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3695"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014403780949457874864442
|
10144037809494578748644426025561679896469107934169170679276157397102381442724463610146254045633011275736909012576866592337884037669884126717581998227166830
| 2025-04-16T17:44:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,239.142818
|
[
[
-1.13236962,
-0.73964234,
-0.176789
],
[
0.94693134,
1.45030734,
1.31423467
],
[
0.21554285,
-0.72476616,
-1.1690662
],
[
0.02838421,
-0.59064979,
0.90682766
],
[
-0.72551861,
-0.97229514,
0.22091281
],
[
0.39811873,
0.8112243,
-0.84425062
],
[
-0.11479735,
0.26132374,
-0.3533274
],
[
0.38370845,
0.50449805,
0.10145808
]
] |
[] | null | null | null | null | null | -24.206724
| 2.174232
| 1.197379
| null |
CO_5021355670800928231322722
|
5021355670800928231322722953588890427498655816037919236017008516951323089196527633729530990702939836435892221388870984307723681745567606364579791663572140
|
1026368324257520390306430085064914588039492144829021710713336929062533006089181198582904581035217885181777573479824136166990159317867749962887738404340773
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.45323003,
-0.38874563,
-0.12544374
],
[
0.66944183,
0.31623626,
0.01555143
],
[
0.54524477,
0.87248296,
0.87159201
],
[
3.78213032,
-0.56847381,
0.44526025
],
[
3.95991051,
0.56236757,
-0.30154213
],
[
3.38850657,
-0.57773793,
1.4914023
],
[
4.11289297,
-1.54797571,
0.07560658
],
[
3.75400231,
0.25193855,
-1.21387983
]
] |
[
false,
false,
false
] |
CH4O3
|
CH4O3
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.125,
0.5,
0.375
] |
[
8,
8,
1,
6,
8,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1236"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051432840124355680343044
|
10514328401243556803430441989999902915566455983680321158080942780009889792297088348886569409490426047004437819112896291153063097757975922959689125730029991
| 2025-04-16T21:22:14
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,397.32115
|
[
[
-2.33360824,
0.48564058,
0.8528562
],
[
2.15565885,
3.46369895,
-3.34823359
],
[
0.26125236,
-0.76291015,
1.47677114
],
[
-1.64485533,
-1.66611434,
0.76942318
],
[
-0.44117346,
0.18862156,
-0.92705116
],
[
1.3249698,
-1.29122493,
1.37283891
],
[
-0.66198759,
-0.42675138,
0.52012669
],
[
1.09276995,
-0.33510889,
-0.81125318
],
[
0.23749565,
0.33136228,
0.08544565
],
[
-0.13891695,
-1.99897933,
0.62113009
],
[
-0.33629942,
3.73293133,
-1.23200605
],
[
0.51130272,
-1.39960023,
0.73976255
],
[
0.06332949,
-0.25227557,
-0.26097465
],
[
-0.08993785,
-0.06928987,
0.14116422
]
] |
[] | null | null | null | null | null | -58.367284
| 5.277759
| 1.880178
| null |
CO_4588867325320697028347934
|
4588867325320697028347934774435261016945734467012876370177948316106409263436165526607365511835211868072620969473000898973276522492525643112580385050346083
|
9468879080602799121564751231165213583077939869277306977657407586104304221329301811346687879906699625562905729713793663923654552614379061295011769607741254
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.11522673,
-0.29741035,
-0.47382656
],
[
-0.34870683,
0.13355601,
-0.78521793
],
[
-0.47526197,
0.72802712,
-1.77387654
],
[
-1.18341928,
-0.44579703,
-0.58860096
],
[
0.49176538,
0.78268175,
0.29076485
],
[
0.73036656,
-0.46505335,
0.99611639
],
[
-0.06914345,
-1.17895283,
1.11326023
],
[
1.89051089,
-0.72958341,
-1.03126693
],
[
1.5300223,
-0.60619447,
1.72226763
],
[
4.68311321,
0.55539893,
-0.23872467
],
[
4.38141253,
1.61806274,
-0.55429014
],
[
4.48610714,
-0.67120969,
0.16051064
],
[
4.55137813,
-1.77080083,
0.75057863
],
[
4.67433035,
-2.80150165,
1.01255154
]
] |
[
false,
false,
false
] |
C7H6O
|
C7H6O
|
A7B6C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.42857142857142855,
0.07142857142857142
] |
[
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
8,
6,
6,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6796"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051472798647153401362736
|
10514727986471534013627368560131431968002605352793856932219414091435345453206510929062242604355625108848818397711524540355837037638864868635838999449923467
| 2025-04-16T16:07:26
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,235.901058
|
[
[
-0.19447705,
0.53109826,
0.35082486
],
[
0.71408609,
0.19538085,
-0.04753355
],
[
-0.04303685,
0.01489115,
0.25240595
],
[
-0.19737331,
-0.41376856,
-0.97946662
],
[
-0.25542878,
-0.29990266,
0.43485614
],
[
-0.16486692,
0.10004539,
0.22060495
],
[
2.07731787,
-0.57215187,
-0.11513239
],
[
0.76062384,
-0.24059982,
-0.08105266
],
[
-2.69684488,
0.68500725,
-0.03550668
]
] |
[] | null | null | null | null | null | -32.640002
| 2.782709
| 1.040826
| null |
CO_6290523264371430639609110
|
6290523264371430639609110516365855537724000174824195081042004506711348986016745092704129489903023463322514763187562054584501853416676889191618597223034275
|
5046859769589135113091741236399168036286359433506139940476257177551142103592959219147003274120347806558152385541030981180463114032980495956142167722381769
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.25702832,
-0.39429589,
-1.3550115
],
[
-0.03127158,
-1.11124714,
-0.20081021
],
[
-0.52868041,
0.65506906,
-1.24339813
],
[
-0.68813438,
-0.95211164,
-2.15718946
],
[
0.64970989,
-1.754466,
-0.48148147
],
[
4.73921432,
0.78777904,
0.85762753
],
[
3.57624952,
1.0967369,
0.93615795
],
[
5.7634719,
0.56289733,
0.94181709
],
[
2.6036776,
1.36937504,
0.89922849
]
] |
[
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_1776"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051454501040753374212712
|
1051454501040753374212712381538984724117893504521815236532341654892370275240368324264564691704360805311442801705798691548211706555438437365338821231118179
| 2025-04-16T17:31:44
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,309.313948
|
[
[
-5.03902648,
1.99661111,
-0.86056029
],
[
4.15230527,
-2.6642589,
1.3585494
],
[
2.78898293,
6.76277864,
-0.47289577
],
[
-0.22290563,
0.41305103,
-1.00747414
],
[
0.3702838,
-0.66022531,
1.11007978
],
[
-0.1705535,
1.25665057,
-0.39934338
],
[
-0.28481062,
0.81952915,
0.06648338
],
[
-1.34996378,
0.80526803,
-0.18924969
],
[
2.70687121,
-6.76270742,
2.84671767
],
[
-0.86799213,
-2.69869079,
-0.77130528
],
[
-1.69384695,
0.05585813,
-1.84208559
],
[
0.34983981,
0.56698018,
0.56614819
],
[
-0.86946754,
1.07274248,
-0.00512697
],
[
0.13028362,
-0.9635869,
-0.3999373
]
] |
[] | null | null | null | null | null | -50.159682
| 7.820816
| 2.910156
| null |
CO_3260637828181577690711616
|
3260637828181577690711616458786343803403659341528134769525237577636640492816122623801062353569520945620646443609041159636817396889530314105373796260731030
|
6882573812618433617616909629460254988954851326605259595191119040334332517905201429726698158214094128212399654886550845841742075845149171350352066559850606
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.27667452,
0.57769243,
0.22464205
],
[
0.13432249,
-0.46211256,
-0.39795418
],
[
3.40864968,
1.15146068,
0.5192386
],
[
0.87676815,
0.75367855,
1.26596742
],
[
1.0194597,
1.48016702,
-0.45218354
],
[
0.07500572,
-1.41129678,
0.25303237
],
[
0.43612733,
-0.93164549,
-1.36294406
],
[
-0.78651343,
0.04002925,
-0.39871441
],
[
2.68344505,
0.52070441,
0.43595522
],
[
3.61360158,
-0.51630083,
-0.28077522
],
[
3.02908445,
0.2174261,
1.6057445
],
[
3.27282334,
-0.83633947,
-1.30764724
],
[
4.74043523,
-0.5079823,
-0.25344495
],
[
3.40701679,
-1.38518138,
0.34700786
]
] |
[
false,
false,
false
] |
C4H10
|
C2H5
|
A5B2
|
[
"C",
"H"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1
] | 14
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_354"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1013621720677961861716796
|
10136217206779618617167965834988917195676487265872290921227326467597531593239243934196157318207810514443192286906876835975990531305766685079902337290727151
| 2025-04-17T18:48:22
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,269.517064
|
[
[
1.25456761,
-0.07792706,
1.21178261
],
[
1.63269987,
-0.54049969,
2.01592609
],
[
-0.8763938,
-0.32944451,
-0.70640975
],
[
-0.40831898,
1.5388276,
-0.86022711
],
[
0.01959389,
-1.11308671,
0.36633614
],
[
-0.40543036,
-0.80371241,
-0.93171659
],
[
0.3599056,
1.79019007,
0.38561647
],
[
-1.1971626,
0.69712199,
-0.10693515
],
[
2.23765246,
-4.26738076,
-7.07981999
],
[
-3.05716739,
3.79815709,
2.63315231
],
[
0.4400537,
-0.69224561,
3.07229497
]
] |
[] | null | null | null | null | null | -38.820128
| 8.563964
| 2.762432
| null |
CO_8666539876152085061758519
|
8666539876152085061758519962365151967840963410659554824527535635736868797349760839366041002990829020210834152242591001008626505369532669294177577027418829
|
1831808168719560744921251688676235404896402600278571230463798129338260455681583782931972491440643066421310139010945965081792872522990920164692246622984838
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.14958274,
-2.92904115,
-1.99274467
],
[
1.53275104,
1.43386363,
1.80443181
],
[
2.96488391,
-2.63385772,
-1.2827324
],
[
1.71301336,
-2.26483085,
-2.67221032
],
[
1.77321072,
-3.91551769,
-2.12118571
],
[
0.76520745,
1.05650323,
2.50516625
],
[
1.42199429,
2.46617122,
2.0088997
],
[
2.53276892,
1.01505503,
2.19112488
],
[
1.66516178,
1.27651663,
0.38592667
],
[
2.4603735,
0.31462974,
-0.15003294
],
[
1.20959114,
1.88815806,
-0.6024378
]
] |
[
false,
false,
false
] |
C3H7O
|
C3H7O
|
A7B3C
|
[
"C",
"H",
"O"
] |
[
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] |
[
6,
6,
1,
1,
1,
1,
1,
1,
6,
8,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1531"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1013849927872390343360824
|
10138499278723903433608240583795065714292429172497368143034664228046582229800710627949445438710607032133802137675098478160232175239980289795613921640986101
| 2025-04-16T21:13:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,151.797043
|
[
[
-4.61779277,
2.74228118,
-0.54426907
],
[
2.33923475,
-1.1722419,
2.76388316
],
[
2.30904252,
-1.18689081,
-0.44441684
],
[
0.20370772,
-0.62709696,
-0.14317363
],
[
-0.34702243,
1.39907676,
0.01365752
],
[
0.11276352,
-1.15418561,
-1.6441662
],
[
0.0000667,
-0.00094265,
-0.00151494
]
] |
[] | null | null | null | null | null | -22.21991
| 5.39818
| 2.281165
| null |
CO_3274776931075499840644028
|
3274776931075499840644028071871279206186761257899718395967885771934927304833630379882662792047735375099704671675972706490384708798278699959239915875592304
|
6604646170117263543897833292601329489316777833583372894862191522418024702636649634659259331513135973224085989884624165523862681203264081416598937348386314
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6363191,
-0.08567174,
0.29915832
],
[
-0.34826391,
-0.11367863,
-0.69130057
],
[
1.39516942,
-0.77326393,
0.39682674
],
[
0.46688283,
0.62353744,
1.14093608
],
[
-1.40606754,
0.01148806,
-0.53739094
],
[
-0.12134784,
-0.82598363,
-1.42413026
],
[
0.23299113,
3.3396162,
5.09639783
]
] |
[
false,
false,
false
] |
C2H5
|
C2H5
|
A5B2
|
[
"C",
"H"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
6,
6,
1,
1,
1,
1,
1
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_706"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1013884328266193695365302
|
10138843282661936953653024044185257488986572372702055868100744130145158410626103947440934140234591192019894887459536634377952476035849117880407386165483258
| 2025-04-16T21:57:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,097.20256
|
[
[
-1.16022114,
2.42506131,
0.39780556
],
[
1.20624563,
-2.41099285,
-0.40077707
],
[
16.91829539,
-4.20298296,
8.05099499
],
[
-16.96431988,
4.1889145,
-8.04802347
]
] |
[] | null | null | null | null | null | -8.779246
| 19.238135
| 10.970785
| null |
CO_2941053708853450406845906
|
294105370885345040684590670387398471514088360175853505791871781702278785863836362524603379111068844544944173005952180281852203369629838389272703103187117
|
11149237737927117207097888180398568448505809173608466864399254498748060996656684587129765717194743518650472486983642897078984312242362965833467267382708376
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.82656669,
-0.42704948,
-0.12186212
],
[
0.43483948,
0.35017507,
0.00783552
],
[
4.43918992,
-0.11913671,
0.23907504
],
[
3.454949,
0.12558825,
-0.22950557
]
] |
[
false,
false,
false
] |
C2H2
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
1,
1,
6,
6
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5094"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1013968977392962968109517
|
10139689773929629681095177829571626985856746825042273195762044609549616409739450717320864561698540817686593720543306147717125223311106933618689715860221450
| 2025-04-16T16:42:47
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,257.560552
|
[
[
-0.01431373,
0.10332339,
-0.35468548
],
[
-2.63598818,
1.98482862,
1.17639479
],
[
-0.08848037,
-0.3002382,
-0.44952191
],
[
1.37491165,
0.03909012,
0.74439721
],
[
0.99107861,
-1.36564961,
-1.23917951
],
[
0.40309088,
-0.45583768,
0.12027568
],
[
2.30796054,
0.47162065,
0.57747404
],
[
-0.05527415,
-0.37865493,
-0.34096043
],
[
-0.73108599,
0.47126359,
-0.42712464
],
[
-0.62637804,
-0.17494615,
0.4575394
],
[
-0.92552121,
-0.39479981,
-0.26460915
]
] |
[] | null | null | null | null | null | -39.560105
| 3.503125
| 1.31281
| null |
CO_1110456277456340742726393
|
11104562774563407427263935680527040206885990797115191768715878896732740022331225366941809615729102940058693185465067296236057252982531912051287264563346712
|
9608894759237985750240636643121804000592799026677833736808508163400690690754178704010307204164904845649508293911987189166389742865148225684633485284482648
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.82003905,
0.88611262,
0.52519843
],
[
0.26370453,
0.15793445,
0.14960315
],
[
1.52566767,
-1.38343512,
-0.47034373
],
[
0.78447925,
0.69520841,
0.95371799
],
[
0.56163905,
-0.8970314,
-0.60701062
],
[
-0.17475176,
-1.13239158,
-1.38475062
],
[
4.84583241,
0.00328332,
0.00460633
],
[
5.34348509,
-0.75640433,
-0.59237294
],
[
4.3141466,
0.68120436,
-0.62821982
],
[
4.27214537,
-0.46762635,
0.7802539
],
[
5.70863153,
0.57253079,
0.4790525
]
] |
[
false,
false,
false
] |
C4H7
|
C4H7
|
A7B4
|
[
"C",
"H"
] |
[
0.36363636363636365,
0.6363636363636364
] |
[
6,
6,
1,
1,
6,
1,
6,
1,
1,
1,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7095"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014538977438498328004727
|
1014538977438498328004727945211255725900279175157164396286407281753110207073294847435309566986020594436391170542877810806000920991937189613521699880645774
| 2025-04-16T15:45:35
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,219.269803
|
[
[
-1.31743263,
-0.0608375,
0.10287083
],
[
1.5560505,
-0.72704627,
-0.92938048
],
[
0.19840689,
0.19961844,
0.24093543
],
[
-0.42331755,
0.04856782,
0.31951336
],
[
-0.0294417,
0.25971117,
0.06534975
],
[
-0.25914097,
0.33926257,
0.25232965
],
[
-6.12867512,
-1.74735422,
-2.46431811
],
[
6.40355057,
1.68807799,
2.41269957
]
] |
[] | null | null | null | null | null | -29.726686
| 7.048134
| 2.353125
| null |
CO_1186352518387554824299558
|
11863525183875548242995580063124907473017361686685195052478087588175091335871961784425986621280245470799560296393073526953082328647318721240364915093305256
|
6599527677837189592870331267525096872696168555870385247683552799088056477875853147418499289509280333706789373866224996750353210885829707590774347131428139
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7408549,
0.29198578,
0.23341809
],
[
-0.57201951,
-0.25888532,
-0.23024156
],
[
0.66206658,
0.93265539,
1.12695697
],
[
-0.36149231,
-0.80513623,
-1.18438356
],
[
-0.97672201,
-1.01454002,
0.48107163
],
[
-1.33563982,
0.49260662,
-0.46149545
],
[
4.62457278,
0.18154822,
0.25514767
],
[
3.53111171,
-0.1362945,
-0.19154814
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
6,
1,
1,
1,
1,
6,
8
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3032"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1050776940362017517126396
|
10507769403620175171263962453861222673337052541093863697969181796347128423575749685940421929638585814788660236948639337888647591939472458586051893365747975
| 2025-04-16T20:11:35
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,044.542104
|
[
[
0.78911071,
0.17517911,
-0.50216527
],
[
-0.78911071,
-0.17517911,
0.50216527
]
] |
[] | null | null | null | null | null | -0.330447
| 0.951606
| 0.951606
| null |
CO_1097026829883908802792199
|
10970268298839088027921999232130412766540528811359144760378168465099204756976170663822872149327406937437539124631207436716116200356215665984043558793773766
|
10970268298839088027921999232130412766540528811359144760378168465099204756976170663822872149327406937437539124631207436716116200356215665984043558793773766
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1574231,
-0.03375369,
0.09698618
],
[
2.1241976,
0.40219798,
-1.15565576
]
] |
[
false,
false,
false
] |
CH
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
1
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_746"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051910466463464812055469
|
105191046646346481205546907123303382956254970484742797796267027667689108783902564046239831476425639590543664097065818816557621196962445884653788525701777
| 2025-04-16T15:40:54
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,193.72996
|
[
[
-0.86968183,
0.62629043,
-1.83558515
],
[
0.39303858,
0.50416082,
0.9279382
],
[
0.54697803,
-1.08665061,
0.91543996
],
[
-0.51465364,
2.49270594,
-1.01066021
],
[
-1.72162643,
0.91282462,
-1.43639384
],
[
0.60439267,
-2.274692,
1.32006645
],
[
1.56155261,
-1.1746392,
1.11919459
]
] |
[] | null | null | null | null | null | -21.984072
| 2.738592
| 2.126385
| null |
CO_1069721268600103574460839
|
10697212686001035744608391754613621377510563877968244590602556197739868486634987599413320807743548830014815110762173983734034489558485537706578438157273223
|
13349006338177895706833274573723941641347661585883697355951646521813724027879585544802659866085288411060842647422618446560166579067003714858034691518782037
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.36350612,
0.05888442,
0.00438686
],
[
0.09425591,
-0.49231499,
-0.77857043
],
[
0.71818757,
-0.54082817,
0.63948104
],
[
3.82368569,
-0.49283871,
-0.57196672
],
[
3.77625949,
0.39289705,
0.44488091
],
[
3.77352559,
-1.45900394,
-0.16833062
],
[
3.29657166,
1.19396658,
-0.00799931
]
] |
[
false,
false,
false
] |
CH4O2
|
CH4O2
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] |
[
8,
1,
1,
6,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5331"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051503684311129433873852
|
10515036843111294338738528871209738402971730397172911307689886410154960777276250037202489387454245410300279562256025323377931043849411142581336112361801947
| 2025-04-16T21:21:56
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,174.94608
|
[
[
-3.72426233,
0.25889048,
-0.64594946
],
[
8.11277834,
-0.26171309,
-1.13088545
],
[
-2.9063035,
0.19731719,
2.14054465
],
[
-7.21709637,
2.74423573,
6.19010276
],
[
4.51536931,
-2.32624933,
-5.02516536
],
[
1.21951454,
-0.61248098,
-1.52864714
]
] |
[] | null | null | null | null | null | -25.535331
| 9.896195
| 5.781579
| null |
CO_3793507552554256919835619
|
3793507552554256919835619275438941353734839259958499082426047496596465145735094391209598222130785451409096232722248857002255878017436391115592373200918675
|
5414821877838391710238350548930442955907704082937663505580746116981667576718113963458621605558519620881138746006833341140107014546655621426557420225749995
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.28441865,
0.25073441,
0.32706648
],
[
1.46892332,
0.1937029,
0.43364545
],
[
-0.0977405,
0.26927645,
1.2800846
],
[
2.85031284,
0.01136285,
0.0901229
],
[
3.39812348,
-0.42647843,
-0.8263213
],
[
4.07655092,
-0.61866463,
-1.57217982
]
] |
[
false,
false,
false
] |
C4H2
|
C2H
|
A2B
|
[
"C",
"H"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
6,
6,
1,
6,
6,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6076"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051960804809657414836190
|
10519608048096574148361902190661452336873779911595686637186450619860671703766397726988088072011985276561157694085947460455296194451164831506580984316858469
| 2025-04-16T15:09:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,387.210506
|
[
[
0.58497298,
-0.28388234,
1.63555538
],
[
-1.79376642,
3.12377402,
-0.32179901
],
[
0.2626918,
0.0879976,
-1.06774657
],
[
0.54506625,
0.01789406,
1.44638088
],
[
0.37331815,
-1.30685124,
-0.27224341
],
[
-0.41640355,
0.01188103,
-1.30193715
],
[
4.16694916,
5.31501723,
1.85357773
],
[
-3.04431278,
-7.93843914,
-2.369803
],
[
0.05167718,
-4.70881232,
0.98652392
],
[
-0.97602714,
1.04385667,
0.4874251
],
[
-0.32478008,
0.88494974,
1.27096462
],
[
2.87691513,
6.73275505,
-1.33203463
],
[
-2.11545104,
-2.51410477,
-2.02759281
],
[
-0.19084963,
-0.46603559,
1.01272895
]
] |
[] | null | null | null | null | null | -52.335929
| 8.826246
| 3.353265
| null |
CO_9314201055172344598163266
|
9314201055172344598163266605525528607634704028495268089486201857261170781257289304865864025057931037351131965466686798709876424675877357894028500278982945
|
5373695113146613161277273293914825360130192378083782559825746313430562902244324425648690448664276307618056512101791221114694174733604092551744798845083812
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.48395094,
-0.99559282,
0.69184084
],
[
0.6134437,
-2.29400485,
-0.17611542
],
[
0.01338011,
-1.15690552,
1.70829597
],
[
1.3858656,
-2.97911297,
-0.55726959
],
[
-0.38196694,
-2.66153386,
0.10457641
],
[
0.42134618,
-1.77284979,
-1.10435578
],
[
1.73188235,
1.22761712,
1.0355553
],
[
0.9483513,
0.41245441,
0.60269903
],
[
4.02045901,
0.68501352,
-0.10902053
],
[
0.36240418,
1.31180519,
0.97345217
],
[
4.10597476,
0.2460034,
0.8820356
],
[
4.58053141,
1.51091893,
-0.68601618
],
[
3.65274419,
-0.34383189,
-0.86187343
],
[
3.79339003,
-0.01862105,
-1.8056628
]
] |
[
false,
false,
false
] |
C5H7O2
|
C5H7O2
|
A7B5C2
|
[
"C",
"H",
"O"
] |
[
0.35714285714285715,
0.5,
0.14285714285714285
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
6,
1,
1,
8,
8,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_459"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051952580105241579906718
|
10519525801052415799067185109964386204676905919585923186394675525537352499184502204353977533604712927458543396051316415687943866580367221188078218027933430
| 2025-04-17T18:26:41
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,169.00842
|
[
[
-0.31875055,
1.26193101,
-3.20537004
],
[
-0.37731969,
0.05108745,
0.29251231
],
[
0.26047013,
0.49637073,
0.91897967
],
[
-0.4078455,
-1.43088959,
1.17046338
],
[
0.85163024,
-0.38113835,
0.82197395
],
[
-0.36921221,
-8.36524688,
1.40395206
],
[
0.36102757,
8.36788563,
-1.40251131
]
] |
[] | null | null | null | null | null | -22.655509
| 8.492284
| 3.59075
| null |
CO_1337007890841668875126445
|
13370078908416688751264456463783381229352021914757197928194589374593032397057330027458073389013488015692343751909850686287783976937779700811364194393619426
|
7231024412023377725650413821516412915116789751691807008454258199254445849897953268053516608822537468587809962469750915968888175284546708862969045051472518
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.70597794,
1.08772525,
0.43083125
],
[
-1.70477176,
1.26657744,
0.81199763
],
[
-0.7599193,
0.24453137,
-0.3248539
],
[
-0.41872028,
2.02743659,
-0.22722817
],
[
0.01070377,
0.98002779,
1.20395048
],
[
4.44763754,
-1.32511409,
-0.17759553
],
[
4.49942684,
-0.1418237,
-0.37608785
]
] |
[
false,
false,
false
] |
C3H4
|
C3H4
|
A4B3
|
[
"C",
"H"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
6,
1,
1,
1,
1,
6,
6
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9035"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014637720663600112875210
|
10146377206636001128752100237824256346962827108111160329993399043606368314047103624598109787532036120287758141059975761330759960213701645825687273085389919
| 2025-04-16T21:51:46
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,256.44391
|
[
[
1.38443755,
-0.7330591,
0.19709005
],
[
-0.9791733,
1.05611809,
-1.03434807
],
[
-0.07470782,
0.02113425,
-0.50949873
],
[
-0.13658244,
0.07239035,
-0.44482925
],
[
-0.17846346,
-0.41900255,
1.79031076
],
[
-2.04441927,
0.16119353,
0.13865991
],
[
-0.0512825,
-1.19561156,
-0.2946692
],
[
2.21681476,
0.15238922,
-1.21421731
],
[
0.22878511,
-0.12377555,
0.23036436
],
[
-0.46322519,
-0.61822598,
0.53160838
],
[
0.04746394,
0.93775532,
1.07501985
],
[
0.05035261,
0.68869399,
-0.46549074
]
] |
[] | null | null | null | null | null | -41.501301
| 2.532156
| 1.295922
| null |
CO_4786916284025187750650402
|
4786916284025187750650402707525807019782215848117295655858633742070637964402749344481286570725772705271021247360085658691982879237228005187587178506634814
|
7080599554713799623291851196154577102915812265870877545619085469082519704065017514407047134824124718474493024386883907951083537039636127593591679746758601
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.56697545,
0.17332124,
-0.1919912
],
[
0.11852815,
-0.6895962,
0.18639028
],
[
-1.56628943,
-0.03165827,
0.22086294
],
[
-0.17560728,
1.04301891,
0.37230789
],
[
-0.51235503,
0.34904316,
-1.33495937
],
[
4.99938618,
0.18877443,
0.35985567
],
[
3.70193772,
-0.39037841,
-0.1027157
],
[
5.65498408,
0.17883463,
-0.44174726
],
[
4.94438364,
1.08294796,
0.98355965
],
[
3.02153442,
-0.50469272,
0.72913794
],
[
3.79435878,
-1.35000257,
-0.73078208
],
[
3.1196103,
0.25911304,
-0.76106154
]
] |
[
false,
false,
false
] |
C3H9
|
CH3
|
A3B
|
[
"C",
"H"
] |
[
0.25,
0.75
] |
[
6,
1,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5080"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4483982062311283809415767
|
4483982062311283809415767386074380398217627751281857830978179127700753447807170784659077683384644423920129980031641118140759765981020862181869263237534676
| 2025-04-16T18:49:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,502.9627
|
[
[
-1.60831899,
0.09848125,
1.12636838
],
[
1.13834279,
1.8124302,
0.44614269
],
[
-0.66268628,
-0.57394247,
-0.54822673
],
[
0.05477406,
0.71577661,
0.5432623
],
[
-0.6577306,
-1.00708373,
-1.93575435
],
[
-0.65718573,
-0.2102,
0.57742082
],
[
0.66788362,
-0.35215434,
0.20685305
],
[
-2.91590435,
-2.11345757,
0.65888511
],
[
1.69084512,
-0.29639215,
-1.1349894
],
[
0.38241572,
0.10721391,
0.05055814
],
[
0.37780182,
0.87515512,
-0.62761824
],
[
2.87415271,
0.55900055,
0.38879853
],
[
-0.75476906,
0.8485111,
0.90053881
],
[
1.74376519,
3.31275588,
-0.76968838
],
[
-0.7730013,
-2.25475112,
1.08617418
],
[
-1.16202844,
-0.03217238,
-0.69054002
],
[
-2.03068402,
0.18102952,
0.28908538
],
[
1.12497583,
-2.26632567,
-0.12625864
],
[
0.69762608,
-0.40926618,
0.39063761
],
[
0.72054085,
0.80054705,
-1.00632459
],
[
-0.25081503,
0.20484442,
0.17467537
]
] |
[] | null | null | null | null | null | -80.679745
| 3.821974
| 1.754185
| null |
CO_9098003493484504225845263
|
9098003493484504225845263868255654623057817492335629657968013384726475033611391940609389546412917326824189051469702605541236474850874288850186990056932989
|
4806124099889567016948768796883038540503138687164480624000501901359762194766164875299972845497170047935816864386414600536692630531737781857310866084643844
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.74880388,
-0.10306186,
0.40373978
],
[
-0.16454471,
0.6247991,
-0.79254094
],
[
-0.9171589,
0.51442158,
1.31910421
],
[
-1.38133103,
-0.98911902,
0.15574309
],
[
-0.28707564,
0.21925269,
-1.73964881
],
[
0.10990551,
1.69497604,
-0.89433369
],
[
0.6345473,
-0.18680875,
0.10819234
],
[
1.88713238,
-0.50803764,
0.38168284
],
[
2.4229485,
-0.15208048,
-0.41326923
],
[
2.10623392,
-1.30634122,
1.08893136
],
[
4.02189071,
0.4552475,
0.77342954
],
[
5.09097399,
-0.51365359,
0.74935471
],
[
3.24408879,
0.51172449,
1.48066159
],
[
4.51290417,
1.61098527,
-0.85407906
],
[
4.93210576,
-1.48673085,
1.07513272
],
[
6.09163466,
-0.2406615,
1.28763769
],
[
4.13147969,
0.67894123,
-0.73425848
],
[
5.14101506,
-0.40558363,
-0.78378285
],
[
3.23180282,
0.72227689,
-1.41862932
],
[
6.16629326,
-0.25719252,
-1.05307134
],
[
4.84282944,
-1.34009139,
-1.29505946
]
] |
[
false,
false,
false
] |
C8H13
|
C8H13
|
A13B8
|
[
"C",
"H"
] |
[
0.38095238095238093,
0.6190476190476191
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 21
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2980"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4483583130755608334303151
|
4483583130755608334303151539149860230046314237683021335501978999119723983566556274680561711645354466350748204117624561654263274928731179737924311878330265
| 2025-04-16T15:41:29
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,396.277537
|
[
[
0.75089154,
2.52259967,
2.14321016
],
[
0.23429603,
0.02295311,
-3.20661579
],
[
1.01780863,
-0.89007166,
2.0356272
],
[
-0.22566963,
-0.65797649,
-0.15228831
],
[
-0.36069414,
0.92789259,
0.70978158
],
[
0.53073525,
0.76866386,
-0.53825135
],
[
-0.85706515,
-2.93901648,
-1.4516579
],
[
-1.08904826,
0.24291626,
0.46027225
],
[
-0.96949577,
-1.9931958,
0.50130073
],
[
-3.08798294,
4.87935628,
2.65210661
],
[
-0.59485861,
-1.8052754,
-1.66353713
],
[
0.57488173,
-0.57193262,
-0.55836471
],
[
1.60714992,
0.54173173,
-0.19045809
],
[
2.46905139,
-1.04864504,
-0.74112522
]
] |
[] | null | null | null | null | null | -48.706472
| 6.354323
| 2.377723
| null |
CO_7319810466890379129039658
|
7319810466890379129039658981809555515604577953249683349302135294669529686792443280086529046483826087695861281869272501521648374947852237902427024750197422
|
6722779749664903834586156398547354770056990628067972687247990352546362263403498766931164648819262442071931952410912081817445849089247861961838365866748772
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.73741087,
0.93554387,
-0.98299794
],
[
-1.72960583,
1.10477778,
0.23188477
],
[
-1.47586158,
0.68235065,
1.14356223
],
[
-1.95990034,
2.1892922,
0.34907787
],
[
-2.54281885,
0.46028989,
-0.18508022
],
[
-1.54566776,
1.12451615,
-2.25863289
],
[
-1.07654111,
-0.03428819,
-1.93028653
],
[
0.37606161,
1.10901161,
-1.00686806
],
[
6.05896352,
-1.88040509,
1.59385503
],
[
7.24538119,
-0.06747258,
1.64955045
],
[
6.27017713,
-0.73945674,
0.98315035
],
[
7.80011016,
-0.5317026,
2.4585239
],
[
7.56483269,
0.62258152,
0.89540357
],
[
6.41489735,
0.68771285,
2.28829209
]
] |
[
false,
false,
false
] |
C4H7O3
|
C4H7O3
|
A7B4C3
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.5,
0.21428571428571427
] |
[
6,
6,
1,
1,
1,
6,
8,
1,
8,
6,
8,
1,
1,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7512"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4488508163509389221802018
|
4488508163509389221802018551900295154790056395108458373956823700728416544240427539563442311047022905060599284959099114350409181403867286310952708802116449
| 2025-04-16T18:20:07
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,377.375904
|
[
[
-0.46981714,
-1.89528282,
-1.96608295
],
[
-0.08401633,
-0.17037796,
-0.78533488
],
[
-0.11334469,
-0.30933479,
-0.2837174
],
[
-0.47899432,
-0.3750864,
0.67346286
],
[
0.83538432,
0.34351781,
0.70308669
],
[
-2.32679601,
0.79244742,
-0.01178523
],
[
-0.57301383,
-2.06838879,
-0.96125743
],
[
0.87927576,
1.31922747,
-0.61196582
],
[
-0.28505338,
0.40317748,
1.03744878
],
[
-0.62921609,
1.19935213,
1.28321943
],
[
0.02043446,
0.60388727,
0.22469756
],
[
1.12235654,
-0.0538299,
-0.70682665
],
[
2.79975429,
-0.37225416,
-0.08803926
],
[
-0.40865048,
0.11967736,
-0.12867498
],
[
-0.70630345,
0.38066455,
1.03768006
],
[
0.41800035,
0.0826033,
0.58408922
]
] |
[] | null | null | null | null | null | -57.234203
| 2.825765
| 1.429204
| null |
CO_5165890929547727303300158
|
5165890929547727303300158911929038396372251440383229124686681070774662528941823420648335763511162514698037967322620680722584500056577524635121964053972065
|
7933471229011393825694578467423659896264077752812882667254144865822808328441851715058120503214083735889898345826245435551837568110197636920428030265899741
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.24885973,
-0.18378945,
-0.51847915
],
[
1.15389482,
-1.62101387,
-0.34252367
],
[
2.1400189,
-2.05333561,
-0.58944157
],
[
1.00240963,
-1.86166397,
0.7053655
],
[
0.34337777,
-2.07026399,
-1.00569242
],
[
0.76848123,
0.92509283,
-0.10522709
],
[
-0.39846037,
0.98041083,
0.8149784
],
[
1.01826718,
1.8762183,
-0.49100874
],
[
-0.22258438,
0.14140355,
1.49070274
],
[
-0.43790546,
1.97119206,
1.16426772
],
[
-1.30885788,
0.65734439,
0.26004717
],
[
4.05029217,
-0.45398243,
-0.55733843
],
[
3.41324747,
0.33664004,
0.4330135
],
[
2.64581552,
0.77372586,
-0.20535772
],
[
3.07206008,
-0.44513044,
1.10883491
],
[
3.93154544,
1.20881106,
0.84596167
]
] |
[
false,
false,
false
] |
C6H10
|
C3H5
|
A5B3
|
[
"C",
"H"
] |
[
0.375,
0.625
] |
[
6,
6,
1,
1,
1,
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
1
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2968"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4488833540813491315530240
|
4488833540813491315530240729013769608275456946917317156307286468241533823976654039619778867591733025562577885467310734973880609545146340342957047926900244
| 2025-04-17T18:26:41
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,216.986299
|
[
[
1.32728582,
-2.56179646,
0.56574529
],
[
-1.86843545,
1.74707253,
2.1289639
],
[
0.30331133,
1.92901166,
-2.93919666
],
[
0.23924958,
1.00516179,
0.04296116
],
[
0.20805082,
-2.58589799,
-1.35399902
],
[
-0.28406605,
0.67827288,
0.87847561
],
[
-0.23716461,
-1.1846316,
0.31534025
],
[
0.31176856,
0.97280719,
0.36170948
]
] |
[] | null | null | null | null | null | -27.443182
| 3.528734
| 2.154418
| null |
CO_6735138538187414690749116
|
6735138538187414690749116207357633946634143073241014086727932480248153252490526240994770716878150327081669173154517927994048499232171924887728074824035151
|
7296414198933780843736987090877784641783384912685499180639266070324726573303084544480768765524468315862969099507679863963047741162413788208350415177316738
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.18499949,
0.77659638,
0.59265276
],
[
0.67791239,
0.09015891,
-0.3042419
],
[
-0.06848764,
0.02187242,
2.02091516
],
[
3.18341691,
0.06900213,
-0.32281244
],
[
4.01723061,
-0.87524954,
-0.02291494
],
[
3.71683302,
-1.94706357,
0.11877667
],
[
0.10418408,
1.92506817,
0.53516686
],
[
4.80805922,
-1.07756953,
-0.78820643
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
8,
1,
6,
6,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9743"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4488532141026990527607615
|
4488532141026990527607615083219779235683552472003548164352177985572328470217524213014319581734513223152975100266459668128699230618616699421921807434931845
| 2025-04-16T17:54:05
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,133.055556
|
[
[
3.16040565,
-0.93684318,
3.03411317
],
[
0.20888859,
-1.64726079,
-1.35193573
],
[
-0.30626267,
2.51070451,
0.05972833
],
[
-0.67667608,
0.60465483,
-2.08239893
],
[
-2.52266102,
-1.77207882,
-0.54672831
],
[
0.13630552,
1.24082345,
0.88722146
]
] |
[] | null | null | null | null | null | -17.196362
| 4.480143
| 2.680893
| null |
CO_4291061665485455400298979
|
4291061665485455400298979793962250541387013728782590910745449730256595747903875695203510421969647057910261759977059794894723586369866979111615893126885546
|
1968522252392736604178749793418646606102975200829222309083695471950542090173851419669023597193990159157777113312871771337138954132606038090385401297712125
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.82923592,
-0.19769802,
0.08220178
],
[
0.64837891,
0.40562011,
1.0651914
],
[
0.83663674,
-1.36865136,
0.02193374
],
[
0.72137479,
0.46389218,
-0.71224415
],
[
3.04888621,
0.15384125,
-0.15215677
],
[
3.24586658,
1.0217221,
0.45867988
]
] |
[
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_8707"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4482388359656791928343589
|
4482388359656791928343589688684164192396637144508500858769809072814819581930846162690168580739429799119285832190207617093279998096237897065300658553369712
| 2025-04-16T20:09:34
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,426.757967
|
[
[
2.24449145,
1.71284214,
1.98339109
],
[
-1.24182308,
-1.9397573,
1.28626043
],
[
-0.26069198,
-0.37537287,
-0.54068804
],
[
-0.27864828,
-0.9518718,
0.21035678
],
[
-0.62976552,
0.14418323,
-2.43543373
],
[
-0.2797711,
-1.5314799,
0.11435562
],
[
-1.15918604,
-0.51418988,
0.45353554
],
[
0.11595847,
-0.36493472,
-0.57766991
],
[
-0.48500476,
0.79776248,
0.34154568
],
[
-8.43228494,
-2.51526999,
9.90106921
],
[
8.08670803,
2.63994355,
-9.77369247
],
[
-0.08993803,
2.4852754,
2.19389764
],
[
3.36302683,
-0.55923176,
-2.35428433
],
[
0.28535476,
0.78198571,
-1.05600737
],
[
-0.26999591,
-0.18141701,
-1.11666932
],
[
-0.96842988,
0.37153271,
1.37003317
]
] |
[] | null | null | null | null | null | -60.368221
| 13.246176
| 3.300867
| null |
CO_1076848659228864778696320
|
10768486592288647786963203948940350817541185547293967551422089554297419154361167340979896322268730072239188618381363796101547379664386141206593846569142919
|
5074502940649106927954677345971697517046066198789062459984338045818505059118615271729483609988027402118701086011356663301276442839249316968449029980469183
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.62043273,
-0.4428724,
0.38098964
],
[
1.61978303,
-0.11975278,
1.41656014
],
[
1.16242694,
-0.00498913,
2.42708466
],
[
2.35706355,
-0.9223471,
1.49837887
],
[
-0.57617867,
-0.83590465,
0.17572414
],
[
0.33502284,
-0.27294912,
-1.03623928
],
[
-1.39365208,
-1.49214296,
0.19429839
],
[
0.75953431,
-1.07174152,
-1.63424847
],
[
0.26405187,
0.6314741,
-1.62320498
],
[
5.80844194,
-0.17746449,
-1.38484111
],
[
6.52880699,
0.06082728,
-2.25819028
],
[
2.54567543,
0.98998657,
1.22366446
],
[
3.77278558,
0.55104731,
0.87456467
],
[
2.03358199,
1.79826764,
0.72179048
],
[
2.73005032,
1.40122283,
2.28922168
],
[
4.14020737,
0.42427259,
-0.09144259
]
] |
[
false,
false,
false
] |
C7H8O
|
C7H8O
|
A8B7C
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.5,
0.0625
] |
[
6,
6,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7934"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4489620002856512941769910
|
4489620002856512941769910636414742914582096845761185597394728613717890507263074616090016185071574740679646315071696838146742847953274558040453289858040648
| 2025-04-16T19:57:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,314.516614
|
[
[
-1.9264233,
2.47952325,
-0.01537485
],
[
-0.16744674,
-1.65964342,
0.38988128
],
[
1.15058336,
-0.72031139,
-0.05612302
],
[
0.97623377,
-0.10943763,
-0.31391042
],
[
-0.48295514,
0.14814513,
-2.00891035
],
[
-0.32143164,
0.0364314,
0.42786315
],
[
0.38685066,
0.54885474,
0.79097977
],
[
0.20671108,
0.38109624,
-0.12829185
],
[
1.25558761,
-4.38484913,
-0.8467427
],
[
-0.19845501,
1.07005359,
3.13522335
],
[
-0.48208845,
0.78610709,
-1.41378058
],
[
-0.39716619,
1.42403013,
0.03918621
]
] |
[] | null | null | null | null | null | -40.629473
| 4.639006
| 1.872085
| null |
CO_3433556198591699557393628
|
3433556198591699557393628164465654350503630757056528832732134846027914111539173611241024832763314451434721543124577877907082890902744789864164339724727133
|
127975569771185949475466288940806419595068293260287195290368652502977528898942069459114826899111571193669480457417288947879250039026850219664729984278666
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.19271602,
0.49298481,
-0.10947792
],
[
-0.01306543,
-0.90201568,
-0.02977859
],
[
0.63814547,
0.95638753,
-0.25657504
],
[
-0.92400227,
-1.09472098,
0.33097603
],
[
5.50521713,
-1.07491028,
0.04263448
],
[
6.03138043,
-1.47921492,
-0.86348739
],
[
6.20940183,
-1.24696431,
0.84620095
],
[
4.63554302,
-1.74851691,
0.22339683
],
[
5.03358336,
0.33255896,
-0.30073021
],
[
4.68693393,
1.38512575,
0.31579139
],
[
4.86097829,
1.33956989,
1.46571436
],
[
4.12494335,
2.10651652,
-0.22342579
]
] |
[
false,
false,
false
] |
C3H7O2
|
C3H7O2
|
A7B3C2
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5833333333333334,
0.16666666666666666
] |
[
8,
8,
1,
1,
6,
1,
1,
1,
6,
6,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4399"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4491423998983329184834662
|
4491423998983329184834662762100384797683426551912174256771019210752738437158788437014883561914126585690329020990621187889442563609298948061522168446450681
| 2025-04-16T21:27:46
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,251.495113
|
[
[
-3.75964005,
-2.56545844,
-0.84568581
],
[
0.13396281,
2.00995807,
-1.54147453
],
[
2.14386587,
-0.48402879,
0.86488376
],
[
-0.89786735,
1.04676138,
0.37135376
],
[
0.47077097,
-0.02689023,
0.13784797
],
[
1.90902611,
0.01962962,
1.01308552
],
[
1.66448321,
1.68190154,
1.37458588
],
[
-1.15446394,
-1.1906406,
-0.18913459
],
[
0.07196314,
-0.105242,
0.29661258
],
[
-0.76161494,
0.16635808,
-0.35614443
],
[
0.17951417,
-0.55234863,
-1.12593011
]
] |
[] | null | null | null | null | null | -37.573956
| 4.629434
| 1.860107
| null |
CO_1222892208872644901333151
|
12228922088726449013331510389889005109440482895146573238823503475433040456718017776376656161740373769999707466905986331729820592667859238268192046486772285
|
6005441433636821747246214985342226837568212134288673773606529292931188027138022392852180085164785895234895932881601342268090555173839442719683746499514181
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.31487729,
0.34857536,
0.32250221
],
[
-1.34722626,
1.16692391,
-0.14445521
],
[
-3.3346162,
0.52228342,
-0.29694074
],
[
-1.97460054,
-0.75386226,
0.18481226
],
[
-2.67684972,
0.52087707,
1.35851101
],
[
-0.62362118,
1.02681949,
0.4291597
],
[
7.60424973,
-1.52389252,
-0.20311614
],
[
8.42959215,
-1.02401266,
0.43922992
],
[
7.06902376,
-2.36031472,
0.23603104
],
[
6.97520022,
-0.66840333,
-0.40223518
],
[
8.15533639,
-1.78013437,
-1.07833696
]
] |
[
false,
false,
false
] |
C2H8O
|
C2H8O
|
A8B2C
|
[
"C",
"H",
"O"
] |
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[
6,
8,
1,
1,
1,
1,
6,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6959"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4487925765005620042152575
|
4487925765005620042152575473761786650583355281514592501380846254971055681050801472914865930666433528327427143244241832977085811859629159106903519059672748
| 2025-04-16T16:09:44
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -11,419.277829
|
[
[
-3.12825734,
-1.44733483,
-0.14100452
],
[
1.17867761,
1.12001393,
-1.10953682
],
[
1.30319653,
-1.3937748,
-0.87681362
],
[
-0.42358391,
1.16233415,
0.22752777
],
[
3.72521491,
3.33065864,
-2.14356703
],
[
-3.78063796,
-3.33136336,
3.67666386
],
[
-0.12696315,
-0.170029,
-0.13383693
],
[
1.61479829,
-0.61606783,
-0.15812508
],
[
0.07860987,
2.12632408,
0.86334689
],
[
1.03368173,
-0.12044502,
0.14620553
],
[
-0.67352186,
0.11646594,
-0.73675558
],
[
-1.67641658,
-3.96112959,
1.95330029
],
[
1.11364319,
3.88131145,
-2.76128615
],
[
-0.23844132,
-0.69696376,
1.19388139
]
] |
[] | null | null | null | null | null | -54.930987
| 6.237713
| 2.700593
| null |
CO_1249049596663733994155392
|
1249049596663733994155392375492472641603547058668579988378863517652992356962425444865316861711601416138130350578112149778494101693536589741574797939008850
|
7472326513997250017127433946567434131470391584373038425304598268577200346268069531452244563276340874755051671208042893785269067167202344516680774581888458
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.06609716,
-0.00146599,
-0.4745531
],
[
0.90312709,
0.46387848,
-1.23303272
],
[
2.04375528,
-0.93912143,
-0.96616698
],
[
0.78827968,
1.38456881,
-1.01632323
],
[
1.37773458,
-0.49610182,
0.73040152
],
[
0.61324574,
-1.2449469,
1.19800498
],
[
-0.01427525,
-1.77655664,
1.88191655
],
[
3.70265344,
1.16997497,
0.95912884
],
[
3.88952004,
-0.28968447,
0.9007576
],
[
4.53620285,
1.8463784,
1.05066632
],
[
2.92408172,
1.4436125,
1.68126145
],
[
3.50188569,
0.45704745,
-0.34758488
],
[
4.27169155,
-0.14445881,
-1.30699251
],
[
4.53978145,
-1.05467074,
-1.22346227
]
] |
[
false,
false,
false
] |
C5H6O3
|
C5H6O3
|
A6B5C3
|
[
"C",
"H",
"O"
] |
[
0.35714285714285715,
0.42857142857142855,
0.21428571428571427
] |
[
6,
8,
1,
1,
6,
6,
1,
6,
8,
1,
1,
6,
8,
1
] | 14
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8226"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4487600225784861254137545
|
4487600225784861254137545198180745951450528813679521196818447707943544081363277072499714317361099503562936662999910502690876308215742940787339093407735540
| 2025-04-16T18:33:21
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,237.999246
|
[
[
0.17483294,
0.16443724,
1.21809921
],
[
0.79492683,
1.25808244,
0.55552112
],
[
0.36137555,
0.73595822,
-0.78556992
],
[
-0.64636383,
-0.05259451,
-0.75564475
],
[
0.40368549,
0.06156707,
0.53868137
],
[
-0.2187188,
-1.16039587,
-1.26539108
],
[
0.11143002,
0.55900078,
-0.04440306
],
[
-0.92794614,
-1.55019011,
0.54633273
],
[
-1.9223513,
10.54842154,
-10.19082977
],
[
1.86912923,
-10.56428679,
10.18320415
]
] |
[] | null | null | null | null | null | -33.716739
| 14.792486
| 3.941145
| null |
CO_4738323199861028488670599
|
4738323199861028488670599421590186533198473484641111520312697999695162104754807303718728596521409305105812276786526341051049996354369146737786721790603278
|
11050574597171311064979685152200394903463977074223049287783270142839013211088646578402908169172071661571042767956946818334475023652881762666834507516209111
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.37256327,
0.12892703,
-0.57686008
],
[
0.34629761,
-1.12287129,
-0.06390333
],
[
0.33832023,
0.93472149,
-0.40173738
],
[
-1.0543883,
0.3826826,
0.26731602
],
[
-0.87399057,
0.10040593,
-1.5687536
],
[
0.4276141,
-0.93644055,
1.06751409
],
[
1.37965141,
-1.31858623,
-0.41248681
],
[
-0.16137786,
-1.94022628,
-0.51496291
],
[
3.93737816,
1.02246754,
-0.00867614
],
[
4.08420216,
0.20456826,
0.78062058
]
] |
[
false,
false,
false
] |
C4H6
|
C2H3
|
A3B2
|
[
"C",
"H"
] |
[
0.4,
0.6
] |
[
6,
6,
1,
1,
1,
1,
1,
1,
6,
6
] | 10
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1527"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4490768189962478846735638
|
4490768189962478846735638470256716806168206700283970109527875228951494527598357780763736864045747104495614260772707789501745791108817187995074537538992182
| 2025-04-16T16:28:43
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,135.273168
|
[
[
0.49243383,
2.43742389,
1.54263378
],
[
-1.37287214,
-4.93281146,
-0.14677301
],
[
-0.22199011,
2.79492392,
0.04544043
],
[
0.16839688,
-0.99264648,
-0.71710962
],
[
0.85035139,
0.02913168,
-0.51907926
],
[
0.08368016,
0.66397845,
-0.20511232
]
] |
[] | null | null | null | null | null | -19.413974
| 5.122397
| 2.297591
| null |
CO_7010035987534414704019756
|
7010035987534414704019756844209678743656764109016858347741161239138621575784721381493334183488810942696448326501900821439410899834292532432171908731518305
|
3674107004807819561629640791908237552202946006748232300734572549240195564676076147101120914451472402171764477695628887800240739358727528324701370817374694
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.5851675,
-1.6384243,
-0.59386044
],
[
3.59370603,
-0.67910609,
0.18913582
],
[
4.07977423,
0.57576532,
-0.07960117
],
[
3.89231664,
1.39795452,
0.70729477
],
[
5.0657523,
0.73572558,
-0.49836503
],
[
3.34746651,
0.73611918,
-0.92024859
]
] |
[
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_4141"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4476616775222896258087111
|
4476616775222896258087111574430704009381481638351919486820180250410814920017612855469837762736695491401630906227261415222031163639365724179428922601709540
| 2025-04-16T17:03:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -12,378.90312
|
[
[
-0.07896082,
0.09416654,
5.55786006
],
[
1.34790494,
0.73842591,
1.20389288
],
[
-0.15922478,
0.69005743,
-3.00630328
],
[
0.99815202,
-0.29993294,
0.58406997
],
[
-0.13905793,
-0.22949734,
0.14659657
],
[
-1.90794404,
-1.24395722,
-2.13200884
],
[
-0.33316605,
0.15287028,
-2.20079232
],
[
5.09133671,
2.2457477,
-3.55742321
],
[
-3.17325009,
1.34993406,
4.44163259
],
[
0.02010094,
0.3428018,
1.51761877
],
[
-1.66589089,
-3.84061621,
-2.55514317
]
] |
[] | null | null | null | null | null | -43.013607
| 6.604571
| 3.285433
| null |
CO_1194947091483270678240834
|
11949470914832706782408345261813130487876130666539615984206042168229946127849594758671673038401467313803584908082976724835938116727618583991379270293355538
|
9652814881999279742078700429246735457585137899745890544423579509337932018920702901614717334480082882554982431794200101243054915539618277611913863165793042
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.54241131,
-0.21718799,
-1.03864802
],
[
1.43626872,
-0.10031332,
1.49153046
],
[
0.40190491,
-0.06558867,
-2.03042607
],
[
2.48138367,
-0.21132838,
1.61710156
],
[
0.81300245,
0.18837505,
2.33069501
],
[
0.98988029,
0.09710557,
0.2824333
],
[
-0.40857694,
0.10968475,
0.03443414
],
[
5.27503632,
0.72399002,
-0.35945536
],
[
4.21898504,
0.60983763,
0.68378709
],
[
4.35686992,
-0.16247318,
-0.36031423
],
[
3.93589415,
-1.15050103,
-0.7610943
]
] |
[
false,
false,
false
] |
C4H3O4
|
C4H3O4
|
A4B4C3
|
[
"C",
"H",
"O"
] |
[
0.36363636363636365,
0.2727272727272727,
0.36363636363636365
] |
[
6,
6,
1,
1,
1,
6,
8,
8,
8,
6,
8
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1532"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4475847880960569724117416
|
4475847880960569724117416565896000351463893921482930171691673949327881924166534815190577400649391681302910350598747615838857196914667409758962797079099119
| 2025-04-16T16:05:15
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,214.1536
|
[
[
-0.61811317,
1.26671747,
1.62690661
],
[
0.36503811,
1.4197696,
1.21513037
],
[
0.2716001,
-2.68945582,
-2.83455131
],
[
-1.6730405,
-1.0246902,
1.7189937
],
[
0.65960429,
0.23579149,
-0.30811736
],
[
1.19580017,
0.62465337,
-1.35654033
],
[
0.03667741,
0.48347171,
0.39544775
],
[
0.04585286,
-0.65449381,
-0.06886032
],
[
-0.28341928,
0.33823619,
-0.38840911
]
] |
[] | null | null | null | null | null | -27.668321
| 3.916838
| 1.681513
| null |
CO_7488668816822929970438214
|
7488668816822929970438214756257135829443088781808089450757484139622660843423964389771791870927930986980835699102112258836016123133115136467254427792589370
|
847162882145677220058532399578136114743812580197040130775002704451083069734465300981007443574366724157029553318504468310131747981657136409599973898076298
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.96812972,
0.24186771,
-0.45774797
],
[
-0.0610535,
0.85054303,
-0.39304234
],
[
-0.51908696,
-0.26758592,
-1.23477053
],
[
4.9811384,
-0.37613618,
0.54133402
],
[
3.78010656,
0.13124245,
-0.05547425
],
[
5.9184603,
-0.25824508,
0.07791963
],
[
5.07339719,
-0.00796935,
1.56279978
],
[
4.82519471,
-1.44317027,
0.68008382
],
[
4.098235,
0.64324368,
-0.80848591
]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
1,
1,
6,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4777"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4474980365989511223471536
|
4474980365989511223471536695643169295093801926646517943449536181709328402576888382890540047489371236598059383949462422308249163219727703835786371736216720
| 2025-04-16T15:44:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,401.103732
|
[
[
1.00184945,
1.12779088,
0.41935516
],
[
1.10181744,
-1.83137138,
-1.15216373
],
[
0.43946798,
-3.69550554,
0.08970347
],
[
-1.28049215,
0.56585747,
-0.7637603
],
[
0.51074432,
2.19984262,
0.55859694
],
[
0.03413307,
0.53824541,
-1.35206286
],
[
-0.25695189,
-0.28298047,
0.49233249
],
[
0.37729007,
0.16030176,
1.2787854
],
[
-0.6346318,
0.52372314,
0.39525449
],
[
2.55266704,
0.3496848,
-1.08786511
],
[
-4.29869422,
1.56906999,
-1.14955166
],
[
0.13280344,
-0.91200558,
0.23199042
],
[
1.36489667,
-0.77916979,
0.09449216
],
[
-0.05706892,
0.31816047,
0.19059329
],
[
-0.52426992,
0.20814902,
2.32924507
],
[
-0.4635606,
-0.05979282,
-0.57494525
]
] |
[] | null | null | null | null | null | -64.186254
| 4.718286
| 1.845305
| null |
CO_6365099601030201521566896
|
6365099601030201521566896926455507048670291879227635367735701278643065135250677269878039912752528910485037300388676633070742714556417624882376588363768
|
8904337092831383256878868685083459509948946756125468893074270982584656755594137727529143377724176519658163563202530769517440008251184461410981911310982581
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.94485765,
0.07151985,
0.43481011
],
[
1.47045538,
0.87744715,
1.16432329
],
[
-0.23872511,
0.55561053,
-0.69063192
],
[
1.17537217,
-0.2167779,
-0.83271843
],
[
-0.02601137,
1.50273991,
-0.32357072
],
[
-0.79098837,
0.02727975,
0.16292895
],
[
-0.74659191,
0.63810864,
-1.66872055
],
[
1.58522061,
0.13233477,
-1.84312356
],
[
1.14866934,
-1.32257051,
-1.03115712
],
[
5.01331662,
0.08924745,
-0.02416824
],
[
4.5709083,
0.46272256,
1.30159308
],
[
5.09188377,
0.31462868,
2.23448212
],
[
4.01942948,
1.48226667,
1.3350109
],
[
3.26042563,
-0.38319939,
0.55353569
],
[
4.18841107,
-0.76646459,
-0.62188421
],
[
4.2659329,
-1.41993455,
-1.46644223
]
] |
[
false,
false,
false
] |
C7H9
|
C7H9
|
A9B7
|
[
"C",
"H"
] |
[
0.4375,
0.5625
] |
[
6,
1,
6,
6,
1,
1,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1
] | 16
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2712"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4474201742981085582673871
|
4474201742981085582673871420292849098444682879569292448543400258457270010703205591393765751381248072131225890371182326987684499316116408928826771234038185
| 2025-04-16T16:29:45
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,168.9996
|
[
[
-0.97398053,
0.27721867,
-0.13640733
],
[
0.90410946,
-0.2846149,
0.10942511
],
[
3.36988081,
-0.1121098,
-2.98546008
],
[
0.24327412,
0.90683647,
-0.09249139
],
[
0.06319623,
-0.62507916,
1.73100277
],
[
-1.52343241,
-1.01155816,
-1.04148631
],
[
-1.94267035,
-1.40157555,
2.56501618
],
[
-0.14037733,
2.25088242,
-0.14959895
]
] |
[] | null | null | null | null | null | -25.704528
| 4.503514
| 2.142343
| null |
CO_1118987034545794184048522
|
11189870345457941840485222436099969925955609418995570944066950600507848047177925759983183150064170358592436050362860407194008422171631940101225623000110505
|
5899190640845331641526718641908139034268951719722130858601082609269253547473636191008921396215952551842595036598510426249304134070263482307528201638043330
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.08005599,
0.06508509,
-0.07662656
],
[
0.76596539,
-0.13428542,
0.02725144
],
[
4.19503361,
-0.33432782,
-0.50996784
],
[
3.71757115,
0.33447558,
0.51699541
],
[
4.77446988,
0.17572631,
-1.37862599
],
[
4.50141278,
-1.36364766,
-0.32870344
],
[
2.77310132,
0.03955544,
0.78580035
],
[
4.14636794,
1.21580555,
0.88716597
]
] |
[
false,
false,
false
] |
C2H6
|
CH3
|
A3B
|
[
"C",
"H"
] |
[
0.25,
0.75
] |
[
1,
1,
6,
6,
1,
1,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5710"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4474290277060808620590325
|
4474290277060808620590325763409947400111475610418005456226635325947386015950921585638571907375923368309106409017531381401354998453991830887002615114613366
| 2025-04-16T18:33:37
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -45.625317
|
[
[
-0.59623412,
0.60782885,
-1.19345323
],
[
-0.0278598,
-0.15030132,
0.1312538
],
[
0.62409392,
-0.45752753,
1.06219943
]
] |
[] | null | null | null | null | null | -4.471499
| 1.466043
| 0.993904
| null |
CO_1184800739823436953226026
|
11848007398234369532260266200853675951860081569978193977138232288307270904022623297503246982728204989632325994965316753629431908801199721486289641923741726
|
8939167542251251249992123275244414498512372817041031284224378828073793478604976360251526871947705750502951116807617141519890160586959170467585652019421751
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.64611336,
0.38406484,
-0.1084952
],
[
1.04074446,
-1.09203319,
0.86816547
],
[
1.31314218,
0.70796835,
-0.75967027
]
] |
[
false,
false,
false
] |
H3
|
H
|
A
|
[
"H"
] |
[
1
] |
[
1,
1,
1
] | 3
| 1
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3493"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4486585893682362386186533
|
4486585893682362386186533925420157970764019916082839572481375157410520812065883109084540068130866586584198137666335767664116768762801929539048802759663291
| 2025-04-16T18:07:18
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,134.755388
|
[
[
-0.81462118,
1.62810592,
6.8009627
],
[
2.89480612,
-0.46321223,
2.11286139
],
[
-3.61934997,
-1.58655236,
-10.19342623
],
[
1.17393989,
-0.29198459,
-3.27673037
],
[
0.42872069,
0.89735038,
3.93917218
],
[
-0.06349555,
-0.18370711,
0.61716033
]
] |
[] | null | null | null | null | null | -18.896194
| 10.932647
| 4.964909
| null |
CO_7883681223597182816042617
|
7883681223597182816042617384944563693866108001836897138272328702662375926134293243069634668887648557617580065768861817706369082152204197436889559945618244
|
3848500299752844768921480495597786428390202507819493844826764897719550971896755634156582452466598020098782228970310821605290383342154392326379021325789793
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.48495706,
-0.10915204,
-0.35114577
],
[
0.74474012,
0.14486597,
-1.31216868
],
[
2.84897691,
0.14276423,
0.36500325
],
[
0.71205331,
-0.16184997,
0.73401713
],
[
3.38213076,
-0.04577329,
-0.84905228
],
[
3.18202724,
-0.33775456,
1.2620826
]
] |
[
false,
false,
false
] |
C2H4
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
1,
6,
1,
1,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4722"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4494809308258838801177259
|
4494809308258838801177259296872344579589558896787289261969360580287919590583038118274414175370363554488853635060481759553961447973460753341831355549470793
| 2025-04-16T17:11:48
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,231.804288
|
[
[
-1.07583387,
-0.98042062,
0.62062333
],
[
1.18653496,
1.99669657,
-0.11179508
],
[
-0.1184056,
-1.01305534,
-0.49093897
],
[
-1.33972801,
0.63651409,
2.2422231
],
[
0.29442723,
0.39890916,
-2.20250616
],
[
1.73633671,
-0.70277433,
-0.76534095
],
[
-0.68333143,
-0.33586952,
0.70773473
]
] |
[] | null | null | null | null | null | -17.889646
| 2.688417
| 1.864099
| null |
CO_6291687044489206142733208
|
6291687044489206142733208744550676795116623236718950346707732632851103796848264210033041963926184392790225956947271111784058225269214120424346045985227083
|
7149190808947889949973305393013651034491859408032703483490715358493716241392912824721127119857204509803203066063692379186336195479071153896884120013219913
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.68759091,
-0.32640027,
-0.07679796
],
[
0.24834026,
0.18742388,
-0.82977512
],
[
0.51802686,
-0.41370139,
-1.54270617
],
[
3.73348776,
0.27316574,
-0.11293983
],
[
4.6683785,
-0.09124177,
1.07448761
],
[
4.14402316,
0.09900816,
-0.95023917
],
[
3.93131585,
-0.36697184,
1.62038558
]
] |
[
false,
false,
false
] |
H3O4
|
H3O4
|
A4B3
|
[
"H",
"O"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
8,
8,
1,
8,
8,
1,
1
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8971"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4494291984412671950371023
|
4494291984412671950371023855864779850875498545275357136987370158587198939170949091706953141207617506815747221769754316476344794867831646693921302513199453
| 2025-04-16T20:03:29
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,237.851849
|
[
[
0.07851576,
0.13577145,
-0.29126895
],
[
-1.40155258,
1.0779413,
0.42822058
],
[
-0.21260731,
0.27606663,
-0.3721868
],
[
-0.84018478,
0.32006421,
0.61684689
],
[
1.08814181,
0.01556234,
0.50567592
],
[
0.31683417,
-1.84150226,
-0.74958989
],
[
-0.44269727,
0.47029237,
0.96283857
],
[
0.70275995,
-0.24105073,
-0.15863824
],
[
0.11407364,
0.80491491,
-0.22697048
],
[
0.05113884,
-0.698253,
-0.18439175
],
[
0.54557775,
-0.31980721,
-0.53053584
]
] |
[] | null | null | null | null | null | -36.62718
| 2.013306
| 1.025107
| null |
CO_7298009853041768707780656
|
7298009853041768707780656444530266091695874159409205094152839393666469843904448856413691213188492225393619695100875943024298882613781685084223355847777096
|
9024185178891342977207843149236572133261120969003479378833365894659987479148254116237863174195418595305067114148432272807131217196160521070386738599434966
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3312681,
0.16825983,
-0.78170094
],
[
0.43488608,
-0.06375044,
0.63429746
],
[
-0.22103071,
1.09056606,
-1.00607208
],
[
-0.01625445,
-1.0875409,
0.68278377
],
[
1.3982797,
-0.43916688,
0.89205057
],
[
0.08177445,
0.80806373,
1.34820183
],
[
3.35827872,
-0.11369956,
-0.01333621
],
[
4.41763548,
-0.23521961,
-0.13775797
],
[
3.05895826,
0.8921859,
-0.26693163
],
[
2.73776076,
-0.72000691,
-0.65734894
],
[
3.06017461,
-0.1993742,
1.06039626
]
] |
[
false,
false,
false
] |
C3H8
|
C3H8
|
A8B3
|
[
"C",
"H"
] |
[
0.2727272727272727,
0.7272727272727273
] |
[
6,
6,
1,
1,
1,
1,
6,
1,
1,
1,
1
] | 11
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8082"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4492214039037079470816475
|
4492214039037079470816475579666429322255176330544710028488354776964870491438608908979012744549333163568686237368027915544608556496437324675387263706843985
| 2025-04-16T17:07:03
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,168.304849
|
[
[
-7.96758294,
-0.0566912,
1.38303427
],
[
-0.74293456,
-0.01149595,
-0.65836494
],
[
-2.41789434,
-0.25279436,
-2.41706341
],
[
1.52672533,
1.29215646,
-0.68744421
],
[
-0.23715953,
-0.28438025,
-1.6510042
],
[
6.88792749,
-0.63776262,
4.01646266
],
[
0.28332249,
1.069281,
-0.60393838
],
[
2.66759606,
-1.11831307,
0.61831822
]
] |
[] | null | null | null | null | null | -25.009777
| 8.086926
| 3.566487
| null |
CO_6418002122646990756831605
|
6418002122646990756831605087344293728267399290904169106136760493751482216037167489076835585503661458517309002994640608918286206279576209848935905326798748
|
11864797870309266370628053792772033406711532958599589407561708167483482802170352510200940256182837318983836700796737441332701845218992480954073636931442358
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2216151,
-0.06427922,
-0.27418047
],
[
0.88420785,
0.83362411,
-0.77824551
],
[
3.346329,
0.17123807,
1.76552774
],
[
0.31715329,
-0.39560264,
0.46156839
],
[
1.16592379,
-1.01998645,
-0.75468266
],
[
2.47181528,
0.09782495,
0.23480712
],
[
3.13484805,
0.85020457,
-0.10579257
],
[
2.80452187,
-0.83919757,
-0.11921533
]
] |
[
false,
false,
false
] |
C2H6
|
CH3
|
A3B
|
[
"C",
"H"
] |
[
0.25,
0.75
] |
[
6,
1,
1,
1,
1,
6,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5737"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4500389134728931411313181
|
4500389134728931411313181087844393481751391112375755408860762345599595787534746302974714446503499084074179194766807649579388402104526576226551953064912738
| 2025-04-16T17:25:54
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,193.051983
|
[
[
-2.84575262,
-1.05053242,
1.17876743
],
[
1.17056086,
-0.80020773,
0.95109974
],
[
1.79429528,
1.87152044,
-2.11703118
],
[
3.39710682,
1.80328753,
-3.31362765
],
[
1.20628636,
2.42356048,
2.31349444
],
[
-1.17475705,
-0.77930871,
0.52730954
],
[
-3.54773965,
-3.46831958,
0.45998767
]
] |
[] | null | null | null | null | null | -21.306096
| 5.076643
| 3.347795
| null |
CO_2736949079069966509065317
|
2736949079069966509065317506765246967311742336364115207475104610451396609271518712572650270000065763760699450722300817920399156105965317990109113486950924
|
4950509349683671104598737694010147793856677326327803358491789831453413718160009668413070014857526982959819326524337941349097144495377241720085601094644249
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.08731572,
-0.82452815,
0.22187536
],
[
-0.626296,
-0.35816018,
-0.32939539
],
[
-0.50062442,
-1.41571458,
0.89354882
],
[
4.34455351,
0.60991808,
-0.72854603
],
[
3.75894589,
0.48828903,
0.35793092
],
[
4.40584819,
-0.09096567,
-1.60142631
],
[
3.05562405,
-0.06594961,
0.51569128
]
] |
[
false,
false,
false
] |
CH4O2
|
CH4O2
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] |
[
8,
1,
1,
6,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3515"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4500331612388812846946887
|
4500331612388812846946887983813382395970254006212186543357971840966984295460026671266183156840844880901887868697912471896391691194252301809116861989626113
| 2025-04-16T19:04:33
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,342.12043
|
[
[
2.94241281,
-0.79280587,
-4.26197832
],
[
-2.94382221,
0.63672502,
0.77351683
],
[
0.85631781,
0.75782549,
0.05159349
],
[
-0.28660584,
-0.93948526,
1.77653447
],
[
-0.05342021,
-0.8659303,
2.09491293
],
[
-0.60309757,
-1.19974038,
-0.18586795
],
[
-0.83148309,
0.96205228,
-0.62615025
],
[
2.6394073,
-1.81452889,
1.61521073
],
[
-2.07517402,
4.11717431,
-3.25953233
],
[
-0.05159449,
-0.64804308,
1.36549633
],
[
0.45559468,
-0.55397654,
0.95091546
],
[
-0.04853517,
0.34073323,
-0.29465136
]
] |
[] | null | null | null | null | null | -47.378221
| 5.646417
| 2.412849
| null |
CO_8283062609063695499090947
|
8283062609063695499090947929692386290666637868881784381304941299251776521118435413224327166949393950695478241072997469803516109844610832101945198756196213
|
8921575321180041935866047815388270800031145703936525676875112349566564122067293995418740459140216687153871730561454626368370554319541802804513588475062695
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.14513377,
-0.20224201,
0.62625287
],
[
1.6279661,
0.36159084,
-1.94435692
],
[
2.47890086,
0.95577584,
-2.10065694
],
[
1.07353793,
0.19547614,
-0.70486295
],
[
0.51845249,
-0.40887692,
1.71959266
],
[
1.03454088,
0.48176331,
-2.85387181
],
[
-0.28048,
0.00121899,
2.05965058
],
[
3.41500205,
0.11453503,
-0.0279341
],
[
3.05775997,
-0.94465844,
0.90187105
],
[
3.93429599,
0.8877066,
-0.90282693
],
[
3.95586107,
1.66906896,
-1.67856862
],
[
3.47500482,
-1.53224431,
1.72929119
]
] |
[
false,
false,
false
] |
C6H5O
|
C6H5O
|
A6B5C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
6,
6,
1,
6,
8,
1,
1,
6,
6,
6,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8019"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4500931782192238280087686
|
4500931782192238280087686653912626152162222898363273293625861347243505036168094398640856090143256127961512774631956740523220466334188108445825431960916974
| 2025-04-16T16:26:57
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,184.044637
|
[
[
-2.31929493,
-0.10743223,
1.41019283
],
[
1.34034572,
-0.09004368,
-0.79554191
],
[
1.84179284,
-2.32288474,
0.8031096
],
[
-2.62525413,
0.61371294,
-2.07999734
],
[
0.76563254,
1.71057908,
1.28386411
],
[
0.99677796,
0.19606864,
-0.62162729
]
] |
[] | null | null | null | null | null | -21.9374
| 3.405142
| 2.369479
| null |
CO_1258142735500749518738792
|
12581427355007495187387928841039038209864272279426713650776699574711900264678381448286174362419925254359601599413820425216961973012694326313599398199614367
|
7502771999355984158647162379592750565748177036372487501337144736068131213682163402582601188470535333892460103100535823705665777839328765954438548802857862
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.9999091,
0.50238924,
0.13649287
],
[
0.02201484,
0.86480769,
-0.46805573
],
[
4.0202029,
-0.44673546,
-0.21948939
],
[
4.95191192,
-0.62110075,
0.53369804
],
[
3.54264458,
-1.37045984,
-0.96382788
],
[
0.7601254,
0.26066634,
-0.94088075
]
] |
[
false,
false,
false
] |
C3H2O
|
C3H2O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
6,
6,
6,
8,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4348"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051182921231995572811561
|
1051182921231995572811561202673649292033502320942987089395398584381138611518630295015953927093995895449024269701292064138309694384717217482656663504633724
| 2025-04-16T20:42:25
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,061.87513
|
[
[
-1.81389544,
0.95812091,
1.44451329
],
[
0.97098473,
-0.69482638,
-1.78476313
],
[
0.84291071,
-0.26329453,
0.34024984
]
] |
[] | null | null | null | null | null | -3.945533
| 2.50895
| 1.867542
| null |
CO_7342086991155409112843260
|
7342086991155409112843260165775960066885138653969301046288282836853443127651885859555301871964715677670460848300250572713920176895606494344454255605361360
|
3685469230633902681432722486901423237046870449581687052573610683448497563622975718719484110713416450559613376921415897162835208867994604706459787964075136
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.55717755,
-0.00879741,
-0.0866554
],
[
0.00762905,
0.53497748,
1.7619248
],
[
1.3532246,
-0.43015045,
-0.72936723
]
] |
[
false,
false,
false
] |
CH2
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
6,
1,
1
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6710"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051144796849093535467276
|
10511447968490935354672761705514813514604314012167423294663133199204601727017642261571718602923698379516169866805671306022236696292941590114981298206731154
| 2025-04-16T20:58:52
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,368.185387
|
[
[
-1.50743262,
-1.41497835,
0.07237164
],
[
1.12852824,
0.08114516,
0.34155381
],
[
0.51060353,
0.87055483,
-0.46625
],
[
0.00032855,
1.18059289,
-0.20759748
],
[
0.06240007,
-0.74005763,
0.23137093
],
[
1.26947273,
-1.9460121,
-0.71756771
],
[
-1.01404763,
2.07418655,
-1.54403085
],
[
0.49420457,
-1.07884163,
1.41989968
],
[
-0.57243375,
0.00824949,
0.19868133
],
[
0.34579125,
0.76596657,
-0.30252511
],
[
2.09647416,
-0.41942937,
2.28024079
],
[
-2.72744072,
0.89938165,
-1.31486109
],
[
-0.0864484,
-0.28075806,
0.00871406
]
] |
[] | null | null | null | null | null | -47.02875
| 3.158588
| 1.652013
| null |
CO_9955531598037774432979710
|
995553159803777443297971078384664897539587771626527888719117490669571348743449893986170174654501708803876274921231777159605875517103098538375818407670596
|
5490693852774405973538677771040628058786912761949782457061828790244059073447144648274731223475985257296299805285544058734511061857974187636763575942510469
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.01351192,
-1.13140253,
0.26058846
],
[
-0.94706786,
-1.42217265,
0.01025154
],
[
0.06913283,
0.13481259,
0.03364906
],
[
0.34758628,
1.27200211,
-0.29166082
],
[
0.36188692,
2.34350183,
-0.49879553
],
[
4.85914962,
-0.90826881,
-0.62211327
],
[
5.95807438,
-0.27977576,
0.25519831
],
[
6.53746591,
-0.89006265,
0.88226243
],
[
6.73105675,
0.16760665,
-0.44019298
],
[
4.95943374,
1.86734624,
0.58125572
],
[
4.88111856,
0.8001354,
0.69719017
],
[
4.12403499,
0.20935367,
-0.31348074
],
[
3.18831138,
0.42761535,
-0.55634132
]
] |
[
false,
false,
false
] |
C5H6O2
|
C5H6O2
|
A6B5C2
|
[
"C",
"H",
"O"
] |
[
0.38461538461538464,
0.46153846153846156,
0.15384615384615385
] |
[
8,
1,
6,
6,
1,
6,
6,
1,
1,
1,
6,
8,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9848"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014964437679687648343898
|
10149644376796876483438984003681020288165535032854617354556011257177282885894092863127810120874563082472025889109060592320661050633195349044116148892744163
| 2025-04-16T21:43:25
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,115.596833
|
[
[
0.0051236,
1.43279024,
0.02268502
],
[
0.002237,
-1.43196359,
-0.02303439
],
[
-1.78135137,
-4.9543462,
4.60715072
],
[
1.77399078,
4.95351955,
-4.60680135
]
] |
[] | null | null | null | null | null | -14.477031
| 6.996042
| 4.213632
| null |
CO_1109823895700066782016862
|
11098238957000667820168629718823409852604675444937804538601990473676044678183547211311175462297915698357497494142986620910238703193059458203489174608619265
|
1363451791257165446558672392792956017581361855729668448926244773624021762125697448367026316463148208546465159396568452602460705060772086842508592610593596
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.00093689,
0.35605182,
0.00578227
],
[
-0.00093689,
-0.35605182,
-0.00578227
],
[
4.17747579,
0.4948756,
-0.4601649
],
[
3.86676282,
-0.37152015,
0.34546163
]
] |
[
false,
false,
false
] |
CH2O
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5,
0.25
] |
[
1,
1,
6,
8
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4953"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014974478907655044816817
|
10149744789076550448168172473236486712934216151277760666685232612373986663827766952306760731013207941395792105819030846536983284665467473471693058935283936
| 2025-04-16T21:37:22
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -11,519.015759
|
[
[
0.0547195,
-0.36472877,
-2.71895355
],
[
-1.44904143,
0.89547122,
2.601856
],
[
1.23235166,
-0.02546337,
-0.26861242
],
[
-0.20910878,
-0.28690949,
-0.53268136
],
[
-1.04337526,
0.19362166,
-0.12554187
],
[
1.42889924,
1.94779749,
1.32873303
],
[
-0.84026681,
-2.25257123,
0.93740388
],
[
0.92181949,
-0.19352069,
-0.7457323
],
[
-1.27413985,
-0.01871202,
0.12140953
],
[
-1.7259299,
-4.97581388,
-1.0525816
],
[
-0.86667025,
2.94673287,
-0.31434332
],
[
0.39630115,
0.28954788,
-1.05608589
],
[
2.13105706,
0.65263847,
0.60688439
],
[
-1.19283751,
0.49931098,
0.3893546
],
[
0.04427523,
-1.9844394,
0.59459271
],
[
7.40200996,
-1.89482102,
-4.08237577
],
[
-1.61797746,
1.07130833,
0.64899503
],
[
-0.96804418,
2.1779011,
1.7429452
],
[
-3.6067007,
1.21618971,
2.52211043
],
[
1.18265886,
0.10646016,
-0.59737671
]
] |
[] | null | null | null | null | null | -72.361279
| 8.662903
| 2.577765
| null |
CO_1239566956556499534107461
|
12395669565564995341074616654869161169794607293718920611788148134180770409287398298331012778566269368635583896648235769881921225213271875386046073279774514
|
11256241802461447498808904148076344704095078093161605531616527164094359836013424995496967282107088149245655930992340689475506104420484729808149269511196770
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.79755584,
-1.36256839,
-0.33629706
],
[
-0.06232277,
-1.58435783,
0.83548531
],
[
-1.71033592,
0.7199402,
-0.09619122
],
[
-1.36848376,
-2.28933406,
-0.50834226
],
[
0.06423417,
-1.34130056,
-1.06235133
],
[
-1.85237652,
-0.20977594,
-0.69210727
],
[
-3.20781751,
-0.43993616,
-0.40670329
],
[
-1.87945496,
0.08684445,
-1.73238346
],
[
-3.07244052,
-1.18729309,
0.20886558
],
[
7.13824411,
0.93343265,
0.16927483
],
[
7.30789077,
0.93951771,
1.65045807
],
[
7.80654198,
0.083851,
-0.05657681
],
[
8.22066391,
1.40455938,
1.85904654
],
[
6.6353189,
1.47583681,
2.2847444
],
[
7.34392145,
-0.06104211,
1.93240391
],
[
5.63764344,
0.50652613,
-0.42459109
],
[
6.62659195,
1.57192126,
-0.92983872
],
[
5.74263599,
-0.46684294,
-1.10553659
],
[
5.05389045,
0.8433835,
0.30021532
],
[
-0.75097011,
-1.70605613,
1.55896529
]
] |
[
false,
false,
false
] |
C5H12O3
|
C5H12O3
|
A12B5C3
|
[
"C",
"H",
"O"
] |
[
0.25,
0.6,
0.15
] |
[
6,
8,
1,
1,
1,
6,
8,
1,
1,
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8175"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1014973476330959339878208
|
10149734763309593398782084676327794835545790378920539265108208059705631379648027530167752161083210353939629313747113118998561429057471342529099454559391640
| 2025-04-17T18:16:17
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,408.60975
|
[
[
-0.77791291,
-2.59109446,
1.53513439
],
[
0.80850334,
-0.5597136,
1.64291871
],
[
0.08876226,
0.06096025,
0.36145232
],
[
1.69144472,
3.15674612,
-2.72522949
],
[
-1.25441075,
-0.45632315,
-0.44960619
],
[
-1.30284105,
-0.16900741,
-0.19461767
],
[
1.11474491,
0.59673278,
-0.90196354
],
[
-0.27702542,
-0.29529398,
0.51473432
],
[
-0.01656371,
0.32522438,
0.20715584
],
[
-0.8409158,
3.90952352,
5.95982579
],
[
-2.1470275,
-0.66466413,
-1.83359334
],
[
-0.23781665,
0.27480347,
0.80264305
],
[
1.2605955,
-2.9859591,
-4.40440745
],
[
1.48612226,
-0.87758106,
-0.93206581
],
[
0.40434079,
0.27564636,
0.41761906
]
] |
[] | null | null | null | null | null | -55.937944
| 7.177119
| 2.284363
| null |
CO_7555028957465053862071804
|
7555028957465053862071804974743306172078126913207370007361696151055895533046078228105827203450501513536795929472477640633288834476051636536291386378760637
|
2215170417628502998993618679919372347360274880987630118266727940573434301493392511523565882979017598728588654917388137110866191424562522478392599879663239
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.07160252,
-0.81062784,
-0.99950491
],
[
0.86161991,
-0.31096351,
0.29112255
],
[
1.79061354,
-1.63935863,
-0.96577008
],
[
1.43916999,
-0.09675988,
-1.59362491
],
[
0.18348637,
-1.19407077,
-1.44394639
],
[
-1.42821993,
0.46331119,
0.31800831
],
[
-0.0541986,
0.76879445,
0.50440296
],
[
0.23029697,
1.64227243,
-0.18486904
],
[
0.1319367,
1.06093899,
1.55245464
],
[
4.6581669,
-0.26330845,
-0.4114959
],
[
4.07729425,
0.52831998,
0.74757667
],
[
3.01980961,
0.73641659,
0.77666125
],
[
4.94088703,
-0.92663851,
-1.38951072
],
[
5.3220015,
0.56366303,
0.90320544
],
[
6.35952423,
0.57129564,
1.1386071
]
] |
[
false,
false,
false
] |
C7H7O
|
C7H7O
|
A7B7C
|
[
"C",
"H",
"O"
] |
[
0.4666666666666667,
0.4666666666666667,
0.06666666666666667
] |
[
6,
8,
1,
1,
1,
6,
6,
1,
1,
6,
6,
1,
6,
6,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1076"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051821676021855117420310
|
10518216760218551174203109429715804239276297342394987845021608566095999522927613020454121951560879468395216350055845872648444514929282812295862799443113582
| 2025-04-16T18:12:40
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,392.718176
|
[
[
-4.30730644,
4.88451173,
4.32174445
],
[
1.49239983,
-2.09019766,
-0.2804114
],
[
-0.63999433,
-0.12005737,
0.76438143
],
[
0.13193783,
1.01999196,
-0.99486424
],
[
4.66562003,
-4.40996462,
0.0672031
],
[
-6.95709621,
-3.25030457,
-3.09878109
],
[
2.58303473,
1.7141361,
1.09061443
],
[
2.13834136,
1.64515122,
-2.93108404
],
[
-0.67096604,
-5.01516996,
8.22171026
],
[
5.8097603,
6.66653148,
-7.38910843
],
[
-0.95009874,
-1.51999269,
-0.36767519
],
[
0.27277605,
0.0590345,
0.33849183
],
[
-0.22328884,
-1.46428175,
-1.30534422
],
[
-1.89480913,
1.2176434,
0.36715617
],
[
-1.4503104,
0.66296822,
1.19596696
]
] |
[] | null | null | null | null | null | -56.822148
| 11.523666
| 4.300088
| null |
CO_7275776870471477549637250
|
7275776870471477549637250453808134722602965966528635472291418321917289200558930749293737018029054838018511648263142033618427121133198631576607630847904827
|
2515647875046473603283981278541612526259310761371083987938593534134274094990007926811917383312445061773807766308306731131831320965161829115678555499838698
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6920904,
0.54180413,
0.37482943
],
[
1.17581648,
-0.59890752,
0.99836462
],
[
1.10643503,
1.47107944,
0.82517726
],
[
-0.40131592,
0.42742447,
0.59193703
],
[
1.78700087,
-0.66728737,
-0.27095681
],
[
1.26581244,
0.52744926,
-0.96213352
],
[
0.37582783,
0.17252136,
-1.76619325
],
[
4.20457495,
-0.45567039,
0.86484348
],
[
3.32177042,
-0.07766418,
-0.4705549
],
[
2.57716463,
0.89182096,
-0.92637933
],
[
1.99554573,
-1.58215325,
-0.78410776
],
[
5.1133162,
0.13321487,
0.63939887
],
[
4.64594349,
-1.41857185,
1.05182957
],
[
4.05806777,
-0.25787209,
1.91533395
],
[
3.16552005,
1.49892797,
-1.7524648
]
] |
[
false,
false,
false
] |
C6H8O
|
C6H8O
|
A8B6C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.5333333333333333,
0.06666666666666667
] |
[
6,
8,
1,
1,
6,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_397"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1050848382971821139591417
|
10508483829718211395914170749847204258124999076011026663017177422949882349704721574415188038102311619768997384998424231816183821909445912309253795482772331
| 2025-04-16T17:18:25
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,215.491007
|
[
[
-8.05427215,
-11.69681886,
-2.72714014
],
[
8.20613626,
11.61959676,
2.65293583
],
[
-3.26050432,
-3.94080964,
-0.41721897
],
[
-0.2532383,
0.80846909,
0.65358334
],
[
3.06916369,
0.88545498,
0.73267103
],
[
0.42886559,
0.80367736,
-0.54426521
],
[
0.0790074,
1.69507676,
0.51091887
],
[
-0.21515818,
-0.17464645,
-0.86148475
]
] |
[] | null | null | null | null | null | -25.947891
| 14.470445
| 5.268613
| null |
CO_3804387966156037473925406
|
380438796615603747392540690615503923094362922636427779035080319899705042360788258078360232297634819562592396308966617365519946156113183918017737685525638
|
2513793391602495485945839492017192033367509300781451942743082868856685652042742670216899902802145005309461066869691431827501846048442276955273916757161371
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.22036846,
-0.49025076,
-0.11437029
],
[
0.85555888,
0.43886852,
0.10252819
],
[
3.94646674,
-0.51687168,
0.32654523
],
[
3.26760487,
0.56666525,
-0.25442571
],
[
4.91523972,
-0.27731266,
0.53093775
],
[
3.41212192,
-0.87653481,
1.25820139
],
[
3.92827233,
-1.50925549,
-0.30262668
],
[
3.18644377,
0.44010749,
-1.19816169
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
6,
6,
8,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6570"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051804199658147362032084
|
10518041996581473620320844081871267758110190399866192221406736828844112229524369798639597751433497835906028069633826728124397314323229689093267097887056462
| 2025-04-16T16:07:26
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,246.645331
|
[
[
2.31500628,
-2.29075746,
0.65819906
],
[
-0.89799137,
0.67483437,
-0.87162258
],
[
1.93861812,
-0.65460451,
-0.47513922
],
[
-0.54628921,
0.9354978,
0.48704068
],
[
-0.83152142,
0.6864459,
-0.26407764
],
[
1.66954001,
2.24615244,
-0.46407726
],
[
-0.38596088,
0.22995953,
0.73570126
],
[
-3.24465539,
-1.52127674,
-0.13881683
],
[
-0.01674614,
-0.30625134,
0.33279251
]
] |
[] | null | null | null | null | null | -30.687786
| 3.586271
| 1.875635
| null |
CO_2693852917536613550603624
|
2693852917536613550603624812283754778956118596559512995789944841947254049632549545841069647266877110364834187751015311210254698100338603245720855981662889
|
8361322466802118815108055270722529388570581047121182845175444263481671343080536081287387287110209170320252893094986057120953639199590579501617123077864018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.40991508,
0.73595171,
0.027835
],
[
-0.09227416,
0.12616873,
-0.98135365
],
[
4.31482252,
0.6697985,
1.63683015
],
[
0.31235169,
0.49257995,
0.86196695
],
[
-1.31757052,
1.281265,
0.24670945
],
[
3.9616782,
-0.29989994,
1.1759836
],
[
4.29106861,
-0.60326628,
-0.14389321
],
[
3.01322645,
-0.08372858,
1.54936374
],
[
3.8629444,
0.01673785,
-0.77923602
]
] |
[
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_2430"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051007250589357481809111
|
10510072505893574818091114399583497232837382775924467792340240202165104237527715683654541944631312121744876901937795488542393358459335907961594738192791758
| 2025-04-17T17:35:57
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,398.101894
|
[
[
-2.86937132,
-1.26804064,
1.26496799
],
[
1.26024207,
0.82812356,
-2.36374833
],
[
0.33855038,
0.50507274,
0.24498961
],
[
-0.26356374,
0.28781248,
-0.10143182
],
[
1.46060144,
-1.10061451,
-0.39056398
],
[
-0.07073012,
-0.24262077,
-0.55893378
],
[
-1.53292285,
0.53289745,
-0.44932124
],
[
2.73915726,
0.55166252,
2.48879432
],
[
-1.05555649,
-0.08964056,
-0.13088094
],
[
-1.31373832,
0.30721897,
-2.08974573
],
[
-0.09927266,
0.68212115,
0.28316374
],
[
0.04291786,
1.07921951,
0.39011501
],
[
-0.31480191,
0.49192258,
-0.12004281
],
[
0.68306898,
-0.0938121,
2.09319842
],
[
-0.22172271,
-0.11501873,
0.0241082
],
[
0.99049787,
-0.75944804,
-0.0189124
],
[
0.22664427,
-1.59685562,
-0.56575625
]
] |
[] | null | null | null | null | null | -64.242253
| 3.741846
| 1.565371
| null |
CO_2438982674669678557129444
|
2438982674669678557129444100746832046883575007230788858077742140148469605892266001643803072278417338031475700466423371993634200593421971609089373534339865
|
5240522630556314305824098980693439781677724408775218983160560707847454057278006907486521880035107137692191130376276356406294544424343964761586845851034918
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.50572193,
-1.42073636,
0.46440975
],
[
0.13664968,
-0.85801324,
-0.68855877
],
[
-0.21101652,
-2.45737313,
0.69723198
],
[
-1.57175283,
-1.32083456,
0.65939778
],
[
0.84913507,
-1.46285087,
-1.16410998
],
[
1.34226893,
-0.47761888,
1.18362467
],
[
-0.12591726,
-0.14849993,
-1.43910376
],
[
0.40915413,
-0.28022342,
0.61965693
],
[
0.20748778,
0.77026911,
0.82793032
],
[
6.12048306,
1.29818316,
0.16467062
],
[
4.62159199,
1.15891935,
-0.11669478
],
[
3.95846169,
0.10084184,
-0.5237352
],
[
4.04489025,
2.02097889,
0.20859307
],
[
6.17391918,
1.32124741,
1.20583403
],
[
6.56535991,
2.21906151,
-0.25433083
],
[
6.55931548,
0.44110333,
-0.29743732
],
[
4.25701433,
-0.89322563,
-0.6713798
]
] |
[
false,
false,
false
] |
C6H11
|
C6H11
|
A11B6
|
[
"C",
"H"
] |
[
0.35294117647058826,
0.6470588235294118
] |
[
6,
6,
1,
1,
1,
1,
1,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1
] | 17
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1572"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1051083181928460831088166
|
10510831819284608310881661688919871095591246273391792052954918309770702268438748575605621395000614371279093320458313489397901916771080509568962337801914025
| 2025-04-16T21:30:02
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,262.323402
|
[
[
1.31093151,
0.49625276,
-0.55852382
],
[
-1.06074464,
-1.03288896,
-0.4889589
],
[
0.09733837,
-0.00098306,
0.90979745
],
[
-2.75678519,
1.59583757,
0.92157217
],
[
0.48376586,
-1.93484647,
0.94213546
],
[
0.34253906,
0.35333388,
0.01039676
],
[
0.13163554,
-1.1185136,
-1.42247795
],
[
0.52544114,
0.34251543,
0.70657616
],
[
-0.504194,
0.39231778,
-1.00243552
],
[
1.43007236,
0.90697468,
-0.01808181
]
] |
[] | null | null | null | null | null | -32.647918
| 3.316
| 1.563842
| null |
CO_6637222829272481624737625
|
6637222829272481624737625995945379912379088875203690507272371483009744603971550504372832281414777157807038813881712040897999940391441151964173686168189130
|
12377369544503613057272293218938399045712109618116352599252454320370496678880338193087457792075460188461212747916430983200026486967779054155879661518293693
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.286029,
0.0969777,
-0.26326941
],
[
0.05604278,
-0.09987128,
0.36761126
],
[
-0.47868145,
-0.35500738,
-0.43644045
],
[
3.04232917,
-0.71716898,
-0.0872944
],
[
3.48374957,
0.70842726,
0.01068398
],
[
2.91130914,
-1.44248367,
0.72334578
],
[
3.08868377,
-1.07109033,
-1.0719697
],
[
3.34633237,
1.06667052,
1.01492337
],
[
2.90907789,
1.35347254,
-0.61570094
],
[
4.48464903,
0.59852869,
-0.35740961
]
] |
[
false,
false,
false
] |
C2H6O2
|
CH3O
|
A3BC
|
[
"C",
"H",
"O"
] |
[
0.2,
0.6,
0.2
] |
[
8,
8,
1,
6,
6,
1,
1,
1,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6263"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4502521895668950288781073
|
4502521895668950288781073315439045545979694900580977853984254896869692962978422602054296407220736174386617855487504838941469140237483701526261486068898950
| 2025-04-16T15:42:56
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,146.778027
|
[
[
1.02509045,
0.54274539,
-0.84834515
],
[
-0.96516076,
-0.52880188,
0.86669525
],
[
-0.47809673,
3.86589943,
0.95627193
],
[
-0.09980593,
-3.58743466,
-1.09216001
],
[
0.51797297,
-0.29240828,
0.11753799
]
] |
[] | null | null | null | null | null | -15.164507
| 4.011011
| 2.241304
| null |
CO_8086329935061164972447089
|
8086329935061164972447089920458949422842905075672863264832021413113863045690188644263097404592409393938438163102930521210040910876565673338595269384097150
|
3618687418432942222072059315707767561652455559044031332568718576152935650791253732933600411868422259058449495805555977712355753481809933795500497111820241
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.28864059,
-0.03272988,
0.04687498
],
[
1.01544774,
0.37824699,
-0.54295537
],
[
3.64421749,
0.64536404,
0.13286736
],
[
3.92169886,
-0.51164917,
-0.10706724
],
[
3.57564141,
-1.45206046,
-0.50847136
]
] |
[
false,
false,
false
] |
C2H2O
|
C2H2O
|
A2B2C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.4,
0.2
] |
[
8,
1,
6,
6,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_989"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4504049452971070611200706
|
4504049452971070611200706363002631533893646028645736180176077247825948472332961371935237502220302955355484502714816134223091135065091573790876354325472932
| 2025-04-16T18:04:13
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,265.063639
|
[
[
0.46270499,
-2.32877422,
0.44923131
],
[
0.61502622,
1.82715483,
1.38960041
],
[
-2.55213062,
0.87832252,
-0.17902561
],
[
-0.06171161,
1.11737879,
-0.29331097
],
[
0.84042127,
-0.01739277,
-1.05903066
],
[
-0.55377532,
-0.74168989,
0.1905725
],
[
1.36264427,
-0.32052536,
0.25463374
],
[
0.26571081,
-0.59502549,
-1.44815934
],
[
-0.26504397,
-0.96018853,
0.62450256
],
[
-0.11384603,
1.14074012,
0.07098606
]
] |
[] | null | null | null | null | null | -35.388155
| 2.704972
| 1.628701
| null |
CO_5709027109987104260211699
|
5709027109987104260211699410569012243820041202700308979126053457594134281154453144773395522941520581516162832356462051742927732542072008759665503798997725
|
9992048892320439907431477829686245346262214225406143153212847515923666938345212339211350868564841941342348479652107175385276986790027107552308426161089579
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.70465585,
0.70004228,
0.41213569
],
[
0.62761524,
-0.36973527,
-0.7124885
],
[
1.78610348,
0.56963877,
0.82959423
],
[
0.56209901,
1.61760785,
-0.10788479
],
[
-0.09296333,
0.55498055,
1.2215976
],
[
-0.09952236,
-0.92430434,
-0.44055722
],
[
3.20407157,
-0.49109687,
-0.33273861
],
[
3.40818295,
0.21241619,
0.66508131
],
[
3.15313061,
-1.57518487,
-0.2852801
],
[
3.21053726,
-0.23549132,
-1.41109131
]
] |
[
false,
false,
false
] |
C2H6O2
|
CH3O
|
A3BC
|
[
"C",
"H",
"O"
] |
[
0.2,
0.6,
0.2
] |
[
6,
8,
1,
1,
1,
1,
6,
8,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7252"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4504340215758434568153633
|
4504340215758434568153633184012889333857799333919784956008509705800964648024782781521801160032712764629303847647244538963279911762556105952415252552575707
| 2025-04-16T18:41:56
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,211.399664
|
[
[
-3.57281336,
0.57406184,
0.41262325
],
[
2.47422432,
0.08206897,
0.47489473
],
[
3.17193429,
1.75885295,
1.86440077
],
[
1.09138558,
-1.28071081,
-1.32322752
],
[
0.83847671,
0.39819883,
-0.25316475
],
[
-6.156543,
-1.6075805,
-1.10268718
],
[
2.15333544,
0.07510871,
-0.0728393
]
] |
[] | null | null | null | null | null | -22.877999
| 6.457806
| 3.136761
| null |
CO_1093784213202046442759611
|
10937842132020464427596112437226597741556734427234943238648264595217783834752228063622011484532189641774751322316928427027367829556651312359521769218847387
|
7425237673969934569284143876035325840825929310045777462166072737698854916079923829808793734021237786599267846960309527779333072494071817872234109887369511
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1110194,
-0.44027504,
-0.14143954
],
[
0.20812549,
0.31245895,
0.66196644
],
[
0.14176108,
-1.22240813,
-1.10357518
],
[
-0.73553196,
0.58625562,
0.87217227
],
[
2.79760012,
-0.16828172,
-0.47710621
],
[
4.00073886,
0.2122923,
-0.08842594
],
[
2.36753114,
-0.44134756,
-1.50145578
]
] |
[
false,
false,
false
] |
C2H3O2
|
C2H3O2
|
A3B2C2
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] |
[
6,
8,
1,
1,
6,
8,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1997"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4523946577794979786495474
|
4523946577794979786495474257982890196330217921360339170622103582428895049177286250199610329453992519461808338685545047848750757884836846297538202425375316
| 2025-04-16T16:08:27
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,228.80582
|
[
[
-1.55579975,
2.62094791,
2.16845371
],
[
1.14087816,
-2.24839127,
-0.4752748
],
[
1.27644468,
-0.28498997,
-1.84109431
],
[
-0.85164444,
-0.08848581,
0.14501834
],
[
1.76125962,
-0.47113128,
2.50929232
],
[
-1.73211926,
-0.11835232,
-2.19742241
],
[
0.62527083,
0.26490406,
0.31653033
],
[
-0.66428984,
0.32549868,
-0.62550318
]
] |
[] | null | null | null | null | null | -26.566215
| 3.740598
| 2.131657
| null |
CO_5989927053419880240466522
|
5989927053419880240466522625516267782499033172571607668734027433072741091612188912381135946585205370904943443676640788858705595470967879362487984350449717
|
12761169059890347546379865491562207337582234596165142519270673538604657524863196802215075803188428157790122956041483226797760587632699437209565552423616184
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.55949548,
1.39430399,
-0.48296663
],
[
-0.60661207,
0.0076877,
-0.39810659
],
[
-0.00871265,
1.63569839,
-1.20093484
],
[
-1.51717147,
-0.12020897,
-0.12893722
],
[
5.21443135,
-0.94376781,
0.98901327
],
[
4.34566497,
-0.86093388,
0.19194635
],
[
5.71769979,
-1.21791666,
1.88108189
],
[
3.72707092,
-1.04578009,
-0.63872516
]
] |
[
false,
false,
false
] |
C2H4O2
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5,
0.25
] |
[
8,
8,
1,
1,
6,
6,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6846"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4524523712716896559989838
|
4524523712716896559989838883623987680727727026030591926963334732793198717162758798668879432063640775244242145946719798649234937085079262727011337826337840
| 2025-04-16T18:43:29
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,162.360702
|
[
[
2.1712596,
0.40791245,
0.52626228
],
[
-1.54196274,
-0.07748636,
-0.29020245
],
[
0.17221701,
1.16133842,
-3.79910333
],
[
-3.32865275,
-1.62768973,
2.19622235
],
[
-0.91607602,
0.32748788,
-0.18083158
],
[
0.2305298,
0.85468981,
0.61892197
],
[
3.21268509,
-1.04625246,
0.92873077
]
] |
[] | null | null | null | null | null | -20.087081
| 4.307284
| 2.528485
| null |
CO_3308011773431591123786313
|
3308011773431591123786313695398109877381055673817273713847864966776807585040728482787805951577459711850062480427891742665382615773623201895079048137041428
|
1414470230990680506661340297417707168718748710356039322891835334008936207950601010327260222483499962564256368879301447055999997943764549918758521306997303
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.18676034,
-0.79941443,
-0.5140619
],
[
2.23057902,
-0.60674056,
-0.19689317
],
[
4.29880329,
0.38287498,
-0.31090217
],
[
3.44182517,
-0.30270105,
0.37749248
],
[
4.38322008,
1.48898448,
-0.21709442
],
[
4.27189776,
0.03397638,
-1.40680187
],
[
5.22646425,
0.12545876,
0.0478908
]
] |
[
false,
false,
false
] |
CH5O
|
CH5O
|
A5BC
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] |
[
1,
1,
6,
8,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4216"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4526674238161877322406354
|
4526674238161877322406354607366817935709887640973399104553480043384737833532584113250829238036930958239980953360344340581265811315238675388723429176537550
| 2025-04-16T21:44:51
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,135.38702
|
[
[
0.85694744,
6.39867792,
-3.04331012
],
[
-2.99718304,
3.1966938,
-3.48199727
],
[
1.75342486,
-6.84314137,
4.08010702
],
[
-0.67990497,
-0.12088987,
0.95938429
],
[
1.06671571,
-2.63134048,
1.48581608
]
] |
[] | null | null | null | null | null | -16.469988
| 8.15784
| 5.055735
| null |
CO_6076663987328387130303191
|
6076663987328387130303191620240853490991660575465486303526663471149562822655786496790920466924076759598045995063279279214443729220773273079369199196124775
|
1639963710389912886727700225798070666518956110414496117571024183450306326224811948485411839288600163528837590708967194739142671737379115575218036313932705
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.49825417,
-0.41395781,
0.03245358
],
[
3.99320646,
-0.11126491,
0.25197525
],
[
2.70618721,
0.47847467,
-0.18539686
],
[
4.93986482,
0.01843121,
-0.38559299
],
[
0.70502778,
0.53860336,
-0.79443973
]
] |
[
false,
false,
false
] |
C3H2
|
C3H2
|
A3B2
|
[
"C",
"H"
] |
[
0.6,
0.4
] |
[
6,
6,
6,
1,
1
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8942"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4526399499201329398262587
|
4526399499201329398262587000645843127149740063963253830531880927753247982847855509729487455877440172562466328993649810302348997565007957415513017735360058
| 2025-04-16T16:51:20
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,213.655443
|
[
[
-13.85372209,
0.74153077,
-1.62901041
],
[
12.96588219,
-0.16953535,
1.78319174
],
[
-3.32584182,
2.97674419,
-0.59638698
],
[
9.43299675,
-0.86616629,
7.39749667
],
[
-5.40865405,
-1.83480093,
-7.19353035
],
[
-0.98019812,
-1.12782837,
-0.36200774
],
[
-0.78272294,
0.41008718,
-1.56560319
],
[
1.95226008,
-0.1300312,
2.16585027
]
] |
[] | null | null | null | null | null | -24.112326
| 13.968864
| 7.377382
| null |
CO_1178843064310080144923787
|
11788430643100801449237878449624828044319721686401050126501637911505015427673846390288453008852768818418764220423434706215608415230518535571423969383167488
|
5064144627974236649968592419725186302221627290727503257238131495192538931476602691370508278117757427761641052137542164040995836039906126670760898357825386
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.03466948,
0.70573482,
-0.42361414
],
[
1.09993031,
0.64923948,
-0.29016137
],
[
2.49346464,
0.22760598,
-0.23402744
],
[
3.83217315,
-0.54698583,
0.7637447
],
[
3.12400803,
-0.50117976,
-0.21174153
],
[
3.88806104,
-1.34070972,
1.5341002
],
[
4.17880062,
0.28363746,
1.48426445
],
[
4.64990785,
-0.84352445,
-0.01898729
]
] |
[
false,
false,
false
] |
C3H4O
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
6,
1,
6,
8,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7363"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015436526098218188846432
|
10154365260982181888464325721364368603344097569594544026405306267876955956330090201962920909127727288525543918529992560217860551221089713749079707395007427
| 2025-04-16T16:54:34
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,379.294111
|
[
[
0.28574433,
-0.6941903,
0.78344374
],
[
2.37182495,
0.73615633,
0.74126843
],
[
-0.47925441,
0.07106206,
-0.01796741
],
[
0.30023462,
0.8958197,
-1.32379591
],
[
-0.52454434,
-0.91456401,
1.46332905
],
[
-1.56395715,
-0.17534416,
-0.819154
],
[
-0.90284206,
0.11934893,
-0.78396983
],
[
0.73213273,
0.32563356,
0.07054596
],
[
1.00686475,
-0.44632674,
-1.92193418
],
[
-0.81079159,
-0.78360848,
0.93848036
],
[
-0.37307907,
0.95935767,
1.06070213
],
[
0.08609822,
-0.21964678,
-0.01449322
],
[
-0.12843099,
0.12630222,
-0.17645512
]
] |
[] | null | null | null | null | null | -54.058184
| 2.59171
| 1.309269
| null |
CO_1113439451322796675162823
|
11134394513227966751628235908305351473397348457595203059478393960002356102030557210334911027255302035204652997092161200607786736352169593586610786170947441
|
2792560678294368302981697811125811722504522748117200801569240202638996012815422190515123801364014975398506588850566973285829281277734277549732616256356692
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.35047925,
0.17797701,
-0.91726301
],
[
1.78267605,
0.40115704,
0.5552202
],
[
-0.96918027,
0.72342822,
-1.60716976
],
[
2.52454502,
0.92429433,
0.01691619
],
[
2.28756592,
0.12853976,
1.44208401
],
[
0.64794147,
0.14960163,
0.01618232
],
[
-0.57617657,
-0.50914836,
0.33658407
],
[
4.78165216,
0.46620168,
0.02553472
],
[
4.96692717,
1.73469405,
0.36902121
],
[
5.58454164,
2.45931598,
-0.25897705
],
[
4.43546572,
2.00219731,
1.24601452
],
[
4.06767502,
-1.97888908,
-0.38935588
],
[
4.54690165,
-0.79603525,
-0.17807968
]
] |
[
false,
false,
false
] |
C7H5O
|
C7H5O
|
A7B5C
|
[
"C",
"H",
"O"
] |
[
0.5384615384615384,
0.38461538461538464,
0.07692307692307693
] |
[
6,
6,
1,
1,
1,
6,
8,
6,
6,
1,
1,
6,
6
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2916"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015453709730085372714581
|
1015453709730085372714581097990858013506899139712616980667057463819066898484775044872807051654270770309628107545000275807785168134903430139789104963500661
| 2025-04-16T17:29:28
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,269.749012
|
[
[
1.32419513,
1.86028082,
0.45981012
],
[
-1.47710101,
0.68877739,
-1.12242842
],
[
0.00857787,
-2.19986812,
0.57810396
],
[
-0.17182589,
0.20042604,
0.75404349
],
[
0.93095765,
-0.28766659,
-0.97937351
],
[
0.36637635,
-0.91634344,
-0.0564831
],
[
-0.30652859,
1.00236853,
-1.76934902
],
[
-0.04909893,
-2.00252002,
-0.36197277
],
[
0.25467908,
1.20839111,
2.05202294
],
[
0.17481889,
-0.07715236,
1.22189323
],
[
-1.05505056,
0.52330665,
-0.77626693
]
] |
[] | null | null | null | null | null | -39.052077
| 2.394967
| 1.716912
| null |
CO_3110425839364484724014001
|
3110425839364484724014001845917219418245656483824422212423773381907407741358297844540782195227838972683522988508884287464093203273588095712974853591451050
|
1496432952279509126830055105014918468052080017586751494700584564338701048257598513002550632960445424971042135698300498650845443543957093689477124346975582
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.41255018,
-0.807727,
-0.2619378
],
[
0.2484657,
0.17690032,
-0.448611
],
[
1.4016515,
-0.84063025,
0.81817663
],
[
-0.14205496,
0.06370811,
-1.49742558
],
[
-0.60875581,
0.03632337,
0.30347073
],
[
0.45461615,
1.28553847,
-0.34509554
],
[
2.89435752,
0.18359056,
-0.14138773
],
[
3.81968721,
0.3185511,
0.82440795
],
[
1.43579712,
-1.65958966,
-1.0643328
],
[
3.24608684,
0.22044475,
-1.24916839
],
[
2.45693947,
1.16727476,
0.10075091
]
] |
[
false,
false,
false
] |
C3H7O
|
C3H7O
|
A7B3C
|
[
"C",
"H",
"O"
] |
[
0.2727272727272727,
0.6363636363636364,
0.09090909090909091
] |
[
6,
6,
1,
1,
1,
1,
6,
8,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2488"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015305769452738286313719
|
10153057694527382863137196197028428702200636608823491036640887376059561095272911369257455736813823286255965560342167129993053788400296655196552510228549420
| 2025-04-16T16:10:07
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -11,451.993028
|
[
[
-1.49900061,
-0.93103958,
0.51470618
],
[
-1.2062951,
1.19498782,
-0.42509458
],
[
-0.08221199,
-0.79772172,
0.14341839
],
[
0.73444603,
0.09900836,
-0.07044732
],
[
0.01903508,
1.02370331,
-0.06154716
],
[
-2.76864131,
-0.56114219,
1.02283583
],
[
1.17884687,
-1.10022265,
-1.65397685
],
[
-0.41170429,
0.1763248,
-0.33329661
],
[
2.03515857,
-0.75515277,
1.29191276
],
[
-0.15728057,
-0.18849046,
1.65965937
],
[
0.42683902,
0.4873046,
-0.51465038
],
[
-0.68627225,
0.37381157,
0.39864754
],
[
-0.2824463,
2.41686279,
-2.80777411
],
[
2.73906576,
-1.36524136,
-0.02201924
],
[
-0.66152562,
-0.09261788,
0.42625379
],
[
0.62198672,
0.01962537,
0.4313724
]
] |
[] | null | null | null | null | null | -60.210307
| 3.715454
| 1.6425
| null |
CO_9547985337759406624694007
|
9547985337759406624694007093548613825521704098775105330569442160441637133453502522007859066372624965144543631949242410987929479332215704717894721122383213
|
9060586063805878745762671086878436080010292520577006471946085207144256243686067572107241488485424375608503277251256226998979598869636997190504026853622173
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.18677207,
0.80703202,
-0.13536676
],
[
0.7401946,
1.61974598,
-0.4854214
],
[
0.20700426,
-0.43150667,
-0.14501084
],
[
1.76478208,
1.48219446,
-0.7075793
],
[
0.22092384,
2.5201997,
-0.79178755
],
[
1.01596393,
-1.21686933,
0.41872632
],
[
2.18642882,
-1.18386404,
0.36045524
],
[
0.51268037,
-1.82314591,
1.22878297
],
[
4.21797496,
-0.33940183,
1.39183181
],
[
4.73519097,
-0.52832882,
0.03061788
],
[
4.34867208,
0.64588939,
1.84211588
],
[
4.89585384,
-1.0685574,
1.89018107
],
[
4.08418652,
0.09206489,
-0.89195382
],
[
3.19223635,
0.95134731,
-0.7971831
],
[
4.60518309,
-0.11928899,
-1.8782084
],
[
3.16836612,
-0.5993175,
1.45861303
]
] |
[
false,
false,
false
] |
C5H8O3
|
C5H8O3
|
A8B5C3
|
[
"C",
"H",
"O"
] |
[
0.3125,
0.5,
0.1875
] |
[
6,
6,
1,
1,
1,
6,
8,
1,
6,
8,
1,
1,
6,
8,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4554"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052232180607778433445457
|
10522321806077784334454576617586546575635402387927674977680046906443634202602611995630726304282555453723459770907030053047513938144252583951540251379478810
| 2025-04-16T18:26:34
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,442.70786
|
[
[
-0.47953508,
0.70693229,
-1.53794412
],
[
0.46478077,
0.70457947,
1.41716602
],
[
-0.04325995,
-0.86057506,
-0.24156095
],
[
-0.61256573,
-0.2875071,
-0.05117088
],
[
0.1652353,
-0.19467406,
-0.49364347
],
[
0.60704471,
-1.43968235,
-2.00900967
],
[
0.17487201,
0.82668021,
2.65367296
],
[
-0.23199398,
0.57637745,
0.2663651
],
[
-2.42419044,
-0.3867401,
0.50643586
],
[
1.33194778,
1.07506365,
1.98106239
],
[
1.76496801,
-0.23441497,
-1.32495346
],
[
0.05424177,
0.10540781,
0.23607088
],
[
0.71720331,
-1.31048474,
-0.56219939
],
[
-0.94459904,
0.02022198,
-0.95994217
],
[
-0.74442451,
0.50072837,
-0.08964794
],
[
0.20027508,
0.19808714,
0.20929881
]
] |
[] | null | null | null | null | null | -63.621626
| 2.784953
| 1.459241
| null |
CO_9048410856354472278039502
|
9048410856354472278039502899694756141907407031736622307015384420970478950416184939961473709468412142294810770203026363934341661994308385442946342447882955
|
10535982593720036288783648035671701840356931334143825436477811128935494463261963834304437447344369897935350618472038678453026940531122497014575905390725835
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.08908047,
-0.10488452,
-0.91782854
],
[
0.82553404,
0.96038606,
-0.83738884
],
[
-1.00118092,
0.36191561,
-1.37846342
],
[
0.40494008,
-0.82897665,
-1.59195059
],
[
0.77625037,
1.26952574,
0.10490282
],
[
-0.50886632,
-0.74314436,
0.36785559
],
[
-0.13071087,
-0.2645578,
1.39406575
],
[
-0.98114662,
-1.77245685,
0.25846011
],
[
5.58060145,
-0.51129136,
-0.25339127
],
[
5.52376184,
0.2658862,
0.90361128
],
[
6.34026586,
-0.59627864,
-0.95585031
],
[
6.31477138,
0.90379936,
1.28227783
],
[
4.16021565,
-0.52624267,
-0.61389778
],
[
4.41536123,
0.67062421,
0.12315266
],
[
3.94497931,
-0.72891258,
-1.66023332
],
[
4.11153895,
1.65578215,
-0.24168456
]
] |
[
false,
false,
false
] |
C6H8O2
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
8,
1,
1,
1,
6,
8,
1,
6,
6,
1,
1,
6,
6,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_425"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052595900761797180288613
|
10525959007617971802886138093596853359144479665647120610457006996998413372883534259322688431326103122140909534925000222636665839719949962390484616736645523
| 2025-04-16T17:52:39
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,247.285597
|
[
[
-4.30724681,
-2.94641605,
-3.95826925
],
[
4.6058967,
1.77719401,
2.15837401
],
[
-0.8757662,
0.67164838,
0.99233383
],
[
0.59796255,
0.49880171,
0.7982119
],
[
-2.39946731,
-2.64321558,
0.47409357
],
[
1.77332117,
0.44173334,
0.12184429
],
[
0.52133958,
0.47134352,
0.02436852
],
[
1.15293555,
1.17139242,
-0.78846096
],
[
-1.06897525,
0.55751824,
0.1775041
]
] |
[] | null | null | null | null | null | -31.328052
| 6.549934
| 2.63499
| null |
CO_1978639347476464964904182
|
19786393474764649649041823117876295518437864302347155895590948710186279560813606407393809341773408262123698022518671364237371614887721042045651246665294
|
611610077070395924012029024646707585356109317579659604956851806758479266629501942822566490426021146787730663495424328318805496587045900050327349021429795
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.37402979,
-0.98761226,
0.2168352
],
[
-0.36516594,
-0.61529401,
0.63714245
],
[
-2.38156315,
-0.73339691,
0.52652391
],
[
-1.4954472,
-1.70439277,
-0.71777538
],
[
4.82719066,
1.54017845,
-0.48186204
],
[
4.92300235,
0.15379634,
-0.29580622
],
[
3.77443822,
1.8654514,
-0.58405702
],
[
5.58280138,
1.76992,
-1.17464014
],
[
4.18173507,
-0.45687858,
-0.30977463
]
] |
[
false,
false,
false
] |
C2H5O2
|
C2H5O2
|
A5B2C2
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] |
[
6,
8,
1,
1,
6,
8,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7533"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052569861937184789656476
|
10525698619371847896564767550437907947433104638162058204990659736408960046706967625899248772605829481487164473274447352740799584772254943194587875251805362
| 2025-04-16T16:59:46
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,391.904581
|
[
[
-0.21310942,
-5.12559015,
0.49407363
],
[
-0.09808425,
0.90927992,
-0.67679556
],
[
0.29048594,
0.21938883,
0.21799124
],
[
1.64118688,
-2.19735921,
-3.5198488
],
[
-1.93774073,
5.0229886,
2.46981221
],
[
1.83251968,
-0.41621487,
-0.88438095
],
[
-0.05221791,
0.10645843,
-0.02360431
],
[
-1.24289971,
-0.05397017,
-0.06341265
],
[
-1.36844854,
8.87858641,
6.10977154
],
[
1.3896895,
-3.87696259,
-3.47236904
],
[
-0.51266296,
-2.50933218,
-0.25598574
],
[
0.68658337,
-2.4283461,
-2.375511
],
[
-0.41530186,
1.47107307,
1.98025942
]
] |
[] | null | null | null | null | null | -53.972167
| 10.864219
| 3.487477
| null |
CO_6831105949248651416380932
|
6831105949248651416380932216935030551853815327318713299873659012204670135200973626596555326296731151986906008273022840329176161505681311141566496953384973
|
6576752915190205469972787022232090691186003446528804642475126511110129346983090284646350276496455270280091636407228427234040508862643871124346994095932823
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.56675614,
0.14354648,
0.05314383
],
[
1.28308227,
-1.02008692,
-0.30543223
],
[
0.94803335,
-1.87174482,
-0.88985208
],
[
1.37672715,
1.10897541,
1.13423856
],
[
1.12550512,
2.15362197,
0.13415404
],
[
2.0148579,
2.68211817,
-0.11170635
],
[
0.54687702,
1.82123558,
-0.72362178
],
[
0.7487583,
3.10220614,
0.58681804
],
[
4.32954074,
-0.26753983,
-0.31523486
],
[
4.6393895,
-1.02632777,
-1.1851771
],
[
4.4884653,
0.86363607,
-0.07880946
],
[
4.86665803,
-1.98586017,
-1.80950052
],
[
1.65334261,
0.75025063,
2.24977362
]
] |
[
false,
false,
false
] |
C6H5O2
|
C6H5O2
|
A6B5C2
|
[
"C",
"H",
"O"
] |
[
0.46153846153846156,
0.38461538461538464,
0.15384615384615385
] |
[
6,
6,
1,
6,
6,
1,
1,
1,
6,
6,
1,
8,
8
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1488"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052423607111738375375857
|
10524236071117383753758573010359821042111833826263125912631702007984608177706038447519155154346532362471099333808321430642663634474335197769168211571221825
| 2025-04-16T21:51:00
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,198.39163
|
[
[
2.68786943,
0.38574998,
-0.02138165
],
[
-1.59676771,
2.18704791,
0.47907935
],
[
2.01180586,
-2.02649861,
1.12755871
],
[
0.06569638,
1.31624907,
0.4210092
],
[
-3.41999242,
0.78202438,
-4.86379463
],
[
-1.06742423,
-0.2400507,
-2.08917339
],
[
0.41510712,
0.85203032,
0.21707302
],
[
0.90370557,
-3.25655234,
4.72962938
]
] |
[] | null | null | null | null | null | -25.624291
| 5.997033
| 3.132468
| null |
CO_7264066385976568149122648
|
7264066385976568149122648077561294671935086036321367336021154458187902115020882646666276737960446136846421690105103988532222959101890274346435499097500808
|
5201835273021830249196320954593124929440596272395863482670320028247078439782905317631155233722477395606208048890391447151738097578096182487871598364701047
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.07590998,
0.36532984,
-0.28245509
],
[
1.09009355,
-1.18414426,
-0.62053165
],
[
0.2156287,
0.99443567,
-0.85787783
],
[
1.84632145,
-1.75511335,
-0.35127815
],
[
1.77521264,
1.02862438,
1.03251236
],
[
2.19484649,
0.63990265,
-0.47166604
],
[
2.31462631,
1.91986521,
0.83403063
],
[
1.81623517,
0.38577078,
1.75844611
]
] |
[
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_580"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052445482701534251977641
|
10524454827015342519776410539080282646246832588734636681771348359950058083671097602572873849427255491219617839623295929860418482137778430444836022609120570
| 2025-04-16T16:23:19
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -11,376.135512
|
[
[
0.7393365,
1.69426027,
-3.50151208
],
[
-1.37548906,
0.7003521,
-0.96304644
],
[
-1.30010419,
1.27728909,
0.0914446
],
[
-1.45918605,
-0.27881706,
0.49702174
],
[
0.07869525,
-3.97596405,
0.9116579
],
[
2.66343093,
1.86850658,
2.30069234
],
[
0.65900208,
-1.37751619,
0.66187121
],
[
3.29882234,
2.56516115,
-1.58386581
],
[
-1.88345245,
4.70878862,
-2.03268026
],
[
0.76273027,
0.12814756,
0.12414646
],
[
-3.2494195,
-4.43599191,
4.03409935
],
[
1.06563389,
-2.87421615,
-0.53982901
]
] |
[] | null | null | null | null | null | -43.303839
| 6.819876
| 3.295627
| null |
CO_6918815929335831756031234
|
6918815929335831756031234030394170471863789866471853201624000868582656328761119637909908162884991342863411214916624750918764541992810440098846184783036465
|
5273346163394813609901675683068075147266884272076910871816493262060069595215627039176029781860679842744367217161270635039489909113486129383278897201840457
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.16615222,
0.88528181,
0.25999111
],
[
0.66858249,
-1.70104537,
0.35813583
],
[
-0.06765343,
1.8098666,
0.71603162
],
[
1.52389183,
-1.44729246,
-0.11297141
],
[
0.1092587,
-0.40987479,
0.76654954
],
[
1.28102933,
0.34789277,
0.83966272
],
[
-0.66309065,
-0.40465434,
1.55569955
],
[
3.29707671,
0.36245171,
0.87507356
],
[
4.18720437,
-0.1965941,
-0.70185932
],
[
3.87520504,
-1.22924816,
-0.41523527
],
[
4.17462384,
0.87752629,
0.21321711
],
[
4.0923638,
0.32357465,
-1.8197471
]
] |
[
false,
false,
false
] |
C3H5O4
|
C3H5O4
|
A5B4C3
|
[
"C",
"H",
"O"
] |
[
0.25,
0.4166666666666667,
0.3333333333333333
] |
[
6,
8,
1,
1,
6,
8,
1,
1,
6,
1,
8,
8
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5980"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015508830070312610623191
|
10155088300703126106231916147588505652498923651467890363491629106012604733795619845588827192882157929636333178774999313702525359925308547589885525921279718
| 2025-04-16T21:44:51
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,184.423709
|
[
[
0.62038227,
-1.15930013,
-0.09910509
],
[
0.04431802,
2.282147,
0.22008499
],
[
3.55767837,
2.50821129,
-0.93487121
],
[
-0.66618931,
-1.12770806,
-0.12196881
],
[
-2.65182394,
-2.71131505,
1.70288785
],
[
-0.90436541,
0.20796495,
-0.76702773
]
] |
[] | null | null | null | null | null | -13.699273
| 4.452211
| 2.456776
| null |
CO_1041450592577002784931574
|
10414505925770027849315746938947765094191355001614740412257220212070257402065017435383894593029653050712064373335995021511368958313338593586936931133449177
|
3930645988551853849291966338031993706679831492171964721409287447868861228647756320404928592912128314663393766238088230939163871687278814014572042521223720
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.46667171,
2.48702436,
0.17105223
],
[
0.50867189,
1.47858126,
0.08806718
],
[
2.43844956,
-4.49794367,
0.078862
],
[
1.32353534,
2.08219029,
0.15677689
],
[
3.70027623,
-3.56893947,
-0.30074698
],
[
4.32861012,
-3.88014112,
0.42507489
]
] |
[
false,
false,
false
] |
H3O3
|
HO
|
AB
|
[
"H",
"O"
] |
[
0.5,
0.5
] |
[
8,
8,
1,
1,
8,
1
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4214"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1050670658994575540112370
|
10506706589945755401123707649060268700989858426266643847991552526901024075546889859605802844248499028341754408930242172623737658721789281635972260739335904
| 2025-04-17T17:45:49
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,386.591978
|
[
[
-3.15669865,
0.72161363,
1.47857952
],
[
-2.04153885,
1.21327161,
0.828713
],
[
-0.56705539,
1.21644751,
-1.33045751
],
[
-0.02970097,
-1.01441995,
-0.13266614
],
[
-1.60065691,
2.1419002,
-0.63873145
],
[
5.62110573,
-2.59096628,
3.31264684
],
[
-0.8670313,
0.49794375,
-1.09633319
],
[
3.22311442,
-1.3371394,
-0.28700247
],
[
2.98829103,
6.70757336,
0.28166586
],
[
-3.60930338,
-1.89580821,
0.1942838
],
[
0.30066698,
-1.92830756,
-1.99798286
],
[
0.52636428,
-0.28999214,
1.0717915
],
[
-0.08822202,
-0.68360758,
-0.69300163
],
[
-1.29394721,
0.70377457,
-0.02148306
],
[
0.59461224,
-3.46228351,
-0.97002222
]
] |
[] | null | null | null | null | null | -50.695951
| 7.348521
| 3.019301
| null |
CO_1165995001048857451346073
|
11659950010488574513460733443205083949372891914338389604334336319569335895797414503888437477925207045890266144986124525023149139096178113255305300233463688
|
4290795588655929614151385975783345124239949246860137901034797854050396574465070991105121863588821834507692130214118056300148166336527375785564003006929462
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.32507795,
0.71699531,
0.56864955
],
[
1.09766334,
-0.80993925,
0.59676676
],
[
2.18283215,
0.67641097,
1.29776245
],
[
0.57266627,
1.39100087,
1.09843867
],
[
1.19746763,
-0.92563219,
-0.73740056
],
[
1.10265032,
0.76487489,
-0.98982675
],
[
0.49944186,
1.55360589,
-1.34982013
],
[
3.82148383,
-0.30561889,
1.08740304
],
[
3.24589989,
-0.61386855,
-0.231859
],
[
3.14484753,
1.09003034,
-0.86180388
],
[
2.58930542,
-1.38307839,
-0.58349621
],
[
4.56482299,
0.35310877,
0.54712764
],
[
4.38236008,
-1.03969672,
1.70410784
],
[
3.53696216,
0.33559337,
1.91862045
],
[
3.10231018,
2.3083455,
-0.22481131
]
] |
[
false,
false,
false
] |
C6H8O
|
C6H8O
|
A8B6C
|
[
"C",
"H",
"O"
] |
[
0.4,
0.5333333333333333,
0.06666666666666667
] |
[
6,
8,
1,
1,
6,
6,
1,
6,
6,
6,
1,
1,
1,
1,
1
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4228"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1050692101675698831721421
|
10506921016756988317214213249544375888610047188399272626748197899308343095484061365604677544818453258666653021519871190512305626712739613949422258955157209
| 2025-04-16T15:45:35
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,207.35461
|
[
[
-7.67442152,
0.12382341,
-1.30567168
],
[
3.12918012,
-0.67019931,
1.26844544
],
[
0.10468478,
0.94946413,
0.56039292
],
[
-2.3525773,
0.61577866,
-1.78483181
],
[
7.506055,
-3.61782438,
2.08121159
],
[
-0.25634812,
3.83825349,
-1.21538003
],
[
1.82623422,
-0.04189428,
-0.71025826
],
[
-2.28280719,
-1.19740173,
1.10609182
]
] |
[] | null | null | null | null | null | -30.507981
| 8.58842
| 4.092463
| null |
CO_1192271781207333190901106
|
11922717812073331909011062470627085144440779943141965488718785206933904236265549808601918536608475600402079472263650577085655553902662285147036112915094828
|
12303130561886443789730291495043564002407806382895320295757832273739408038090373999342084064873243759683115293697219203381079275549844408925798508555321190
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.54897996,
-0.90466883,
0.16158176
],
[
0.95434178,
0.42988255,
-0.08053934
],
[
1.17040986,
-1.94283201,
-0.01692071
],
[
0.52107958,
0.95486085,
-0.85202111
],
[
2.75066352,
-0.39335243,
0.06517321
],
[
2.68332326,
0.90549209,
-0.06669868
],
[
3.51069271,
-1.0897346,
0.39183379
],
[
3.5448291,
1.63261503,
-0.47039009
]
] |
[
false,
false,
false
] |
C4H4
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
1,
6,
6,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9322"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015033187186687092246953
|
10150331871866870922469533305130400451363601188898115838769992701205926174848661636944329613019057096127908603260392368421486709160833099980416489824845375
| 2025-04-16T20:58:52
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -9,420.735375
|
[
[
1.2575109,
1.18895526,
-0.83981375
],
[
1.32702468,
-0.46204863,
0.22268328
],
[
-0.32621466,
-0.17979211,
0.43703731
],
[
-0.34702092,
-0.05632441,
0.37678219
],
[
0.28804746,
1.65907499,
-1.10417026
],
[
-0.93744593,
0.07086828,
0.6146941
],
[
-1.24467748,
-2.21775504,
0.28969703
],
[
2.60051091,
0.08684858,
-0.3934517
],
[
-1.73717055,
-0.99379655,
0.85040555
],
[
-0.64845243,
-1.27819487,
-0.6077565
],
[
-2.00249458,
0.37496416,
0.41758644
],
[
0.59270484,
0.82811902,
1.36937023
],
[
-0.11485422,
0.26556684,
-0.28960882
],
[
0.71699108,
0.11766713,
-0.4739636
],
[
0.05798203,
0.88201654,
-0.53751741
],
[
0.51755887,
-0.28616921,
-0.3319741
]
] |
[] | null | null | null | null | null | -58.42492
| 2.63154
| 1.454438
| null |
CO_1130223901642015332639760
|
11302239016420153326397609677439787433433878087309806318783561896540309738813996655623768416387296604647426234856678302102766735062974073912516725620392822
|
12746948560271539161380084620812115311316478340623067362060680162780496345787389028531991221210713900612714216858976674844943527832379984670639835005275921
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.47336359,
-0.78614522,
0.23875262
],
[
-1.47369632,
-0.12722444,
1.35684976
],
[
-1.8716816,
-1.21621894,
-0.6768678
],
[
0.75321164,
-0.63407019,
0.8591586
],
[
0.10617021,
0.92701527,
0.28295351
],
[
-1.78770059,
0.18574396,
2.32142683
],
[
-0.13819042,
-0.02305408,
0.64106519
],
[
6.86800689,
-0.45831398,
-0.29331626
],
[
5.62063543,
-0.6047727,
-0.02943393
],
[
4.89698209,
0.64420208,
-0.1595915
],
[
5.15673807,
1.26671438,
-1.49332226
],
[
5.19075747,
1.31373345,
0.60240368
],
[
3.86873604,
0.30492557,
0.04133339
],
[
6.15708885,
1.64276158,
-1.54156152
],
[
4.43329368,
2.0790768,
-1.41008272
],
[
4.77306112,
0.65863161,
-2.31188567
]
] |
[
false,
false,
false
] |
C5H9O2
|
C5H9O2
|
A9B5C2
|
[
"C",
"H",
"O"
] |
[
0.3125,
0.5625,
0.125
] |
[
6,
6,
1,
1,
1,
1,
6,
8,
8,
6,
6,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4400"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015169288254471286570987
|
10151692882544712865709875362865879720322618629044101553904109515980291570095035213988790711821135633065558510270791146863190571101785223739341006052550152
| 2025-04-16T21:09:01
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,229.864372
|
[
[
-9.99956601,
-2.16512279,
-5.14676695
],
[
10.32094377,
1.74488079,
5.07937697
],
[
-0.53406278,
0.46665818,
0.25212364
],
[
-0.86073922,
0.86168084,
-0.32287229
],
[
2.11321179,
0.0108347,
0.72326816
],
[
-0.21563974,
-0.53350558,
-0.42518076
],
[
-0.30702963,
-0.32280537,
0.54212974
],
[
-0.51711818,
-0.06262077,
-0.7020785
]
] |
[] | null | null | null | null | null | -27.624767
| 11.634714
| 3.703158
| null |
CO_3275710605940176759574149
|
3275710605940176759574149306295456083853403562373658800306063551054564369114389328280968970123674891605175013723529998395708168492130039247672113954060644
|
629591545268907669876461310775315634174511657839968412480743810834262424983170333389866051395496123175002514001630423811622095580301968089083410600420463
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.12500322,
0.11044496,
0.02822739
],
[
0.85798554,
0.24179558,
0.45177263
],
[
-1.15197961,
0.49920256,
0.11970514
],
[
4.17861118,
-0.16829169,
0.17242774
],
[
3.07443599,
-0.20772997,
-0.70616543
],
[
4.95095167,
-0.95630234,
0.10637519
],
[
3.82202349,
-0.16909136,
1.21264099
],
[
4.81283638,
0.77478374,
0.20806595
]
] |
[
false,
false,
false
] |
C2H4O2
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5,
0.25
] |
[
6,
8,
1,
6,
8,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_9342"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052642867635041239696413
|
10526428676350412396964135142066859621675666133598304733340716188782917137985291535521943753664349646781120199151484696892612998648379865180204941957412017
| 2025-04-16T17:33:31
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,214.271114
|
[
[
0.23080512,
0.69355361,
0.11345005
],
[
-3.64930847,
0.80130996,
-0.41958411
],
[
-0.15118798,
-0.37416261,
-0.47500668
],
[
0.39677662,
-0.42939068,
0.78887711
],
[
0.51369578,
-0.66959965,
0.54179962
],
[
-1.16816762,
0.69932109,
-0.913551
],
[
3.98847391,
-0.32690276,
1.94758934
],
[
-0.29617758,
-1.25204449,
-1.78276896
],
[
0.13509022,
0.85791553,
0.19919463
]
] |
[] | null | null | null | null | null | -27.785836
| 4.450606
| 1.809699
| null |
CO_2508529011762465255176153
|
2508529011762465255176153205437535709867806522201260474140862603014266563601989688482556698700317834333376869768792348795267939329440684980552546282955178
|
5492662383874047038690731228465687990540734678287618877637739944271887596229245070014084884692955439544202931922482843275941166502179317572735959091112706
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.34450697,
-0.14875947,
-0.15728147
],
[
1.04790567,
0.17040992,
0.1772931
],
[
-0.38500377,
-0.25226257,
-1.25493402
],
[
1.15669818,
0.64999742,
1.13922534
],
[
0.94807784,
-0.96305646,
0.18512903
],
[
1.83629658,
0.46407405,
-0.48652867
],
[
3.31031749,
0.06040464,
0.00012026
],
[
3.24480923,
-0.69391029,
-0.55608031
],
[
3.76430912,
-0.42156581,
0.73282764
]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
6,
1,
1,
1,
1,
8,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7570"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015784385436163130156593
|
10157843854361631301565935766263268341973188664776229189239274721585354877526495593590723201375952350454342802449987018736366668884683621719627401910436190
| 2025-04-16T21:30:02
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,207.38268
|
[
[
1.23939798,
0.04838123,
-2.05305072
],
[
3.49492872,
1.45555557,
-1.97278507
],
[
1.32859397,
0.8761132,
1.81711166
],
[
-2.0473911,
-0.19069635,
-0.29962093
],
[
-4.51392402,
-0.79788861,
0.30359938
],
[
0.80464959,
-1.70674936,
2.61031602
],
[
1.06837439,
-0.44682612,
0.19904926
],
[
-1.37462953,
0.76211045,
-0.6046196
]
] |
[] | null | null | null | null | null | -30.536051
| 4.593943
| 2.729387
| null |
CO_3574606670153544384033515
|
3574606670153544384033515396433037807404295158294568877561516531070282796987735111241654326416412456263829394019755953020398115569726241927427205415827280
|
7759001551134382659096515351689811176254513008236414289502026487323882604597202795870293014861452345012803202538451305866491549863857970076067527976546309
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.72793522,
-0.83108637,
0.03963354
],
[
0.83336955,
0.25734902,
0.42384193
],
[
1.30010258,
-1.5568917,
-0.81150207
],
[
0.13976818,
0.45576109,
-0.3656978
],
[
3.19406233,
-0.19794277,
0.02570132
],
[
2.23411701,
0.77607923,
-0.34458599
],
[
4.04498077,
-0.27757591,
0.64774629
],
[
2.64045239,
1.3262881,
-1.19344338
]
] |
[
false,
false,
false
] |
C4H4
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
1,
6,
6,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_4900"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1015931694577924627605488
|
10159316945779246276054883613264345448975964039519165380788255783791818500127827961785977280585216486974511237256445331236379805381252099307855157532210607
| 2025-04-16T20:47:45
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,274.802575
|
[
[
-4.65358046,
-2.31391859,
3.85200602
],
[
-0.04273097,
-2.25351677,
1.6153857
],
[
6.61754555,
4.85828135,
-5.86051395
],
[
-0.96399655,
0.36585281,
-0.22056281
],
[
-1.06169744,
-0.00128351,
2.66554958
],
[
0.10485805,
-0.65565981,
-2.05180931
],
[
0.12598007,
-0.06223676,
1.28060473
],
[
2.90478814,
2.36623419,
-4.07903263
],
[
-2.03091012,
0.63226284,
-0.5404866
],
[
0.96964217,
-2.71662113,
2.65399349
],
[
0.84868095,
-0.41291293,
0.60382475
],
[
-2.81857938,
0.19351832,
0.08104102
]
] |
[] | null | null | null | null | null | -43.084189
| 10.086646
| 3.524735
| null |
CO_8275818694811386248444635
|
8275818694811386248444635342317512059421168802190657280288608587923890382743753761169870263500812916422061593333957170051007914085916373376779155101244374
|
3147007305173824207622692714094363163011565620954527403393147974781861689984981669683262043283172954816401775051509137985157722110968440700583654474890471
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.59361629,
2.23331589,
0.50695017
],
[
-2.28798599,
1.25812563,
0.00275601
],
[
-0.96517905,
2.75000349,
0.079059
],
[
-2.71863593,
0.51959299,
0.68924196
],
[
-1.65964425,
2.75964748,
1.40228257
],
[
-1.9079422,
0.8444754,
-0.87562631
],
[
5.2923008,
-1.57437469,
-0.42807761
],
[
6.50008527,
-1.92960893,
-0.10207168
],
[
5.44339837,
-0.71969708,
-1.05480057
],
[
6.97662764,
-2.61197822,
0.4579706
],
[
7.18375728,
-1.41597695,
-0.80901703
],
[
4.71068949,
-1.97661958,
0.35448318
]
] |
[
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_1259"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052739030867017680192676
|
10527390308670176801926767523346415035878849847885773109163494422855990608739544834448844423910635880103437052721527489898696720320027486711382704255691203
| 2025-04-16T15:43:53
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,235.310041
|
[
[
-2.90746291,
-1.15343104,
0.23751619
],
[
2.74937778,
1.11850753,
-0.21186729
],
[
0.00012585,
0.00111774,
0.00005324
],
[
1.44036838,
-1.40531334,
-0.51097779
],
[
2.08659566,
-0.81055363,
-0.1228123
],
[
-1.47082664,
-0.88576494,
1.12455286
],
[
0.39028923,
1.33828255,
-0.12900866
],
[
-0.97681854,
0.26372111,
-1.41027428
],
[
-1.31164881,
1.53343401,
1.02281804
]
] |
[] | null | null | null | null | null | -32.048985
| 3.136903
| 1.986918
| null |
CO_1241649464079402262800871
|
12416494640794022628008711576907248766249334480312217576666754613590741168834044140737811968488621894261062947060308319437096331463012214375910939372842302
|
12227015551742478054932083370098098429292689471018996643866797476240485119363999037735265623119447637523724674343486816278457275384103565384494921721392016
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.419749,
0.23887235,
0.07179847
],
[
-0.66221536,
-0.20652862,
0.14868016
],
[
3.30808789,
-6.20337453,
-0.04294807
],
[
4.40851235,
-0.28227642,
0.09934726
],
[
3.71847421,
0.77295882,
-0.34558677
],
[
4.45208352,
-0.62951568,
1.10364407
],
[
5.12587063,
-0.92263308,
-0.4663383
],
[
4.31763903,
1.41187103,
-0.97828877
],
[
2.79229378,
0.92854241,
0.10265871
]
] |
[
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_7721"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052788684898047995698458
|
10527886848980479956984585104027029490462138017836066224966902797890967489652056889746765707876444005325343518217106717076943681951980569567799517135879896
| 2025-04-16T17:41:29
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,234.5552
|
[
[
0.9835087,
4.21368613,
0.6220996
],
[
3.50200617,
-2.22406915,
-0.39287093
],
[
-1.82539503,
-0.74491249,
0.78158706
],
[
0.99235324,
-0.4029522,
0.05853835
],
[
0.19731639,
-3.39055544,
-0.49261125
],
[
0.17182006,
0.30596147,
-1.21658153
],
[
-3.34259918,
-1.22915878,
-2.01013579
],
[
-1.04721756,
2.42955336,
1.65312537
],
[
0.36820721,
1.0424471,
0.99684912
]
] |
[] | null | null | null | null | null | -31.294144
| 4.371435
| 2.791982
| null |
CO_1153984021046873427296775
|
11539840210468734272967759213157948201836132286570056709993888264793452988708739746670639319386493112257741688464611444092784187010771111225966311824206929
|
2812258247697065931270136980984634789355647916072003308866427495666646299878995704885857808594148502179530500158781476950698145767348177132369134628925795
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.13362091,
0.70315224,
-0.72623839
],
[
1.29132393,
0.43365703,
0.38239307
],
[
-0.61039876,
0.30393334,
-0.11982203
],
[
0.04337247,
0.40102711,
-1.77628523
],
[
0.07783879,
1.96595181,
-0.62186077
],
[
2.54770582,
-0.19737791,
0.39296148
],
[
3.61445105,
-1.05677764,
0.08681097
],
[
3.63568789,
-2.15529199,
-0.59900895
],
[
4.66453291,
-0.83305873,
-0.01556692
]
] |
[
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_9599"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052893195639832889320335
|
10528931956398328893203356867958390713107132097449814700017001696869974094754524364354175095236984362357642234447759157019128347700154176956258125813621239
| 2025-04-16T20:47:27
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,487.738063
|
[
[
-1.69784326,
-1.54295426,
1.00191223
],
[
-1.20415151,
-0.94004166,
-1.1965803
],
[
0.15913817,
-0.35019789,
0.6858704
],
[
0.44076241,
-0.2575939,
-0.99933986
],
[
-0.07685482,
-0.2499454,
0.4057333
],
[
-0.45483133,
0.81376277,
-0.02009085
],
[
1.82044624,
-0.13541066,
1.6888232
],
[
-1.70779524,
0.64447321,
-2.23649493
],
[
-0.76884987,
2.6178978,
0.02708135
],
[
-0.60964663,
0.14293788,
1.4735179
],
[
-0.26238708,
-0.78393223,
0.07768806
],
[
1.08867912,
-0.14865389,
0.75367472
],
[
0.4557521,
-1.46046745,
-4.23045761
],
[
2.7259918,
0.34219713,
-0.36746203
],
[
2.78191834,
0.00178734,
3.22610179
],
[
-0.25748514,
0.16175733,
-0.08813166
],
[
-1.05962756,
0.74322154,
-0.12077652
],
[
-0.44456527,
-0.60672248,
0.1903837
],
[
-0.92865048,
1.00788482,
-0.27145289
]
] |
[] | null | null | null | null | null | -67.498011
| 4.498605
| 1.839663
| null |
CO_9420021554170968125309328
|
9420021554170968125309328978630126512910776080410339997877471681560666436375874346921493313046017789192048872124582294207834580971005065781424672414824833
|
12261695781348976676056417152699875730007974374414772105009204697372304754666582360603575759134047771289591926318896558555115003331822156806693685034263257
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.30464838,
0.43419307,
-0.16058785
],
[
0.61424092,
-0.16076758,
-1.31606
],
[
1.67876009,
1.41983588,
-0.46116656
],
[
1.44139321,
-0.39557789,
-1.96356291
],
[
0.09336806,
-1.10889947,
-1.16016372
],
[
-0.06784203,
0.43239562,
-1.90910707
],
[
2.06590288,
-0.72723579,
0.51185228
],
[
1.13826765,
-0.06164839,
1.26755793
],
[
2.42713442,
-1.85119337,
0.40706222
],
[
0.67216929,
0.15111607,
2.1752258
],
[
3.1288604,
0.46714822,
1.21038614
],
[
3.54304641,
1.14665627,
-0.19435851
],
[
4.53397302,
0.21342847,
-0.37684466
],
[
4.3540168,
-1.36177616,
-0.73906979
],
[
5.15572006,
0.26890765,
0.40446961
],
[
5.13348046,
0.56133769,
-1.25014802
],
[
5.43711722,
-1.65519652,
-1.02507299
],
[
3.79387857,
-1.42641966,
-1.67513446
],
[
4.26403264,
-2.18527375,
0.020439
]
] |
[
false,
false,
false
] |
C6H11O2
|
C6H11O2
|
A11B6C2
|
[
"C",
"H",
"O"
] |
[
0.3157894736842105,
0.5789473684210527,
0.10526315789473684
] |
[
6,
6,
1,
1,
1,
1,
6,
6,
1,
1,
8,
8,
6,
6,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2031"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052837205107939662586679
|
10528372051079396625866799307101490554902710665875105236390051446994604842560487124390227957747843062483871032290448505580032479059456323043941866529915187
| 2025-04-16T17:18:55
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,111.726201
|
[
[
7.78813231,
5.79214681,
0.01274986
],
[
-4.29696911,
-5.45258423,
3.01477559
],
[
-4.60274074,
-2.50603683,
-1.8656614
],
[
1.11157754,
2.16647425,
-1.16186404
]
] |
[] | null | null | null | null | null | -10.606399
| 9.705881
| 6.383845
| null |
CO_8618380198908229557482615
|
8618380198908229557482615125767446101288261296886451371334677278703717924128951723985283223475475367971348380939862077740823998199518833145105906053211910
|
7635613763402467281092961337589748983879019231798424343072928306380156010655130957927304702073893577602217250161012083554076306796592011897698182397864553
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.15382045,
-0.07252972,
-0.50210284
],
[
0.61540589,
-0.67532725,
-0.183722
],
[
2.51404588,
0.07417554,
0.67172656
],
[
2.77727427,
0.94266903,
0.14903524
]
] |
[
false,
false,
false
] |
CH2O
|
CH2O
|
A2BC
|
[
"C",
"H",
"O"
] |
[
0.25,
0.5,
0.25
] |
[
8,
1,
6,
1
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2406"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1052801690448985094210832
|
10528016904489850942108322678183863375360124666418005081995681990495448716200521381414297874855834586472767087413011608064354985330633752188031208509462433
| 2025-04-16T21:28:46
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,229.141027
|
[
[
-2.54393162,
-2.72367809,
0.57253625
],
[
-1.20433439,
-0.05599568,
-1.18961393
],
[
2.1807622,
1.20997313,
0.51509862
],
[
0.7514914,
1.75311982,
-0.49481686
],
[
5.05637851,
-1.73610501,
0.89852318
],
[
1.04747683,
0.30061654,
-0.58019709
],
[
-1.24618932,
0.97787451,
-0.36753356
],
[
-4.0416536,
0.27419478,
0.6460034
]
] |
[] | null | null | null | null | null | -26.901422
| 5.421104
| 2.795682
| null |
CO_1187145160591093473400329
|
11871451605910934734003290819319063130228996056716889392265679201265804882719641790468732504788751061414566703874336901446864539021173818751014500004993360
|
2220251854370989765236566658124933468020345276839040246687850872984500868138680574385116703787318845383236862348373346873088679467416231657532428387247315
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1812754,
-0.35184595,
-0.03994463
],
[
1.48538153,
-0.17343369,
0.25913634
],
[
-0.38714652,
-1.35918412,
0.11951564
],
[
-0.60539865,
0.27876627,
-0.40740303
],
[
2.38166856,
0.56031397,
-0.3171942
],
[
3.70292936,
-0.01884211,
0.09762496
],
[
2.56041965,
1.48994638,
-0.80090803
],
[
4.69471892,
0.15824051,
-0.31817839
]
] |
[
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_2787"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_1053220921290256986759276
|
10532209212902569867592766653602403696428489047937616075322636881087013674866183103294246922734856458175086637348014047581522022812817306515203491370804860
| 2025-04-16T16:29:44
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,195.359776
|
[
[
-1.03118466,
2.46875629,
-3.25512732
],
[
-3.28202006,
0.00977708,
0.87112993
],
[
0.52166067,
-0.85050656,
1.06072861
],
[
0.35732291,
1.27834369,
-2.64375178
],
[
3.43422113,
-2.9063705,
3.96702056
]
] |
[] | null | null | null | null | null | -8.881013
| 5.998176
| 3.604378
| null |
CO_6613733345839772458223114
|
6613733345839772458223114051935615581232813282772923780681911566774572337673078686972665401792037456703972667673704827967397039221824466281167306049336630
|
4396861027326050085819007109387861868538010699835782670275010158841165755819472872500065680320922989048898537969128509335913670096750384411964384331550941
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.49881167,
-0.66286096,
0.06908817
],
[
0.62158875,
0.4461155,
-0.04951971
],
[
0.40942,
0.60543842,
-1.03144472
],
[
3.31639448,
-0.02465924,
0.75193451
],
[
2.53741002,
0.20325969,
-0.70651789
]
] |
[
false,
false,
false
] |
HO4
|
HO4
|
A4B
|
[
"H",
"O"
] |
[
0.2,
0.8
] |
[
8,
8,
1,
8,
8
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_979"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4545943013966177300086896
|
4545943013966177300086896652762523403898064690769290947083595665349866279097471414676120136462455305657915213574052093284865446407940580203504422653716266
| 2025-04-16T20:20:36
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,223.37829
|
[
[
1.96592529,
0.47885557,
-2.14040707
],
[
-2.07408398,
-0.24090155,
2.36706491
],
[
0.13249854,
-0.22471884,
-0.20212733
],
[
1.5184505,
0.38806495,
-1.46350494
],
[
-0.8537901,
1.27185658,
-0.16287218
],
[
-1.1841257,
-0.20406881,
1.6129959
],
[
0.49512545,
-1.46908789,
-0.01114929
]
] |
[] | null | null | null | null | null | -22.160136
| 3.156399
| 1.954047
| null |
CO_2038967037590042516682946
|
2038967037590042516682946931800013994471544862831530640360337593074032495705823196639437812210115770446368408337044582301237038185273482707170218857688256
|
13358521116334808863467897968935122085094399610677462006124164039858511980863236227662055640115134517356324345123684556572022663848517670050723290995075725
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.59848387,
0.52433882,
0.4467202
],
[
-0.160456,
0.56194942,
1.31788085
],
[
0.93011986,
1.47545354,
-0.09238987
],
[
3.15007835,
-0.40264793,
-1.06691827
],
[
4.55059385,
-0.51680932,
-0.52988649
],
[
2.65905646,
-0.58276355,
-0.28105888
],
[
4.57718409,
-1.46616796,
-0.52243686
]
] |
[
false,
false,
false
] |
CH3O3
|
CH3O3
|
A3B3C
|
[
"C",
"H",
"O"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
6,
8,
1,
8,
8,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5687"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4539524259450866023011021
|
4539524259450866023011021763393829857573204611941998039885066138468895624527399988339940508379664358720007339686088963807436807226723864605498957754026544
| 2025-04-16T20:15:53
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,349.420793
|
[
[
1.02774304,
-0.31878389,
0.59940926
],
[
-0.60325753,
-0.47764806,
-0.0615389
],
[
0.99049908,
-0.14740349,
0.57676444
],
[
-0.64818057,
0.35101673,
-0.50065443
],
[
-0.6905551,
1.48230329,
0.50680852
],
[
0.75828911,
-1.05562751,
-0.05399828
],
[
-0.93890048,
0.46242525,
-1.03510936
],
[
0.48116716,
1.97813867,
0.07760958
],
[
0.35944197,
-2.45435819,
-0.68251561
],
[
0.02325854,
0.97200861,
0.11727385
],
[
-1.66088567,
-1.00866568,
0.54230228
],
[
-0.05869778,
1.47030945,
0.2635735
],
[
0.96007825,
-1.25371518,
-0.34992485
]
] |
[] | null | null | null | null | null | -45.039934
| 2.572722
| 1.481102
| null |
CO_4346767526164697467925189
|
4346767526164697467925189032807551198941875157302662236453426251161513928425526325384289763962147616940410615037635331546593598661582739365522849349345756
|
11758504160272365109148576456497516416427571208103418336125830377131968027245619790468338944964472420104467628049701966869234242779873863200688521905731100
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.18952602,
-0.32178643,
0.61940873
],
[
0.18678968,
-1.34090254,
0.25610282
],
[
0.62517102,
-0.26943746,
1.60268152
],
[
1.03694921,
0.35673318,
-0.35409694
],
[
1.54472768,
1.65061026,
0.0905452
],
[
1.9772383,
0.03583758,
-0.34470806
],
[
-0.74247471,
0.16934652,
0.8097563
],
[
3.85638258,
0.5974241,
-0.04175891
],
[
3.96818427,
-0.60739566,
-0.13340112
],
[
4.00149542,
1.62786731,
-0.14635373
],
[
2.73849761,
-2.11522084,
0.11039628
],
[
4.26677684,
-2.86879463,
-0.56245915
],
[
3.71039546,
-1.94249837,
-0.23799234
]
] |
[
false,
false,
false
] |
C4H7O2
|
C4H7O2
|
A7B4C2
|
[
"C",
"H",
"O"
] |
[
0.3076923076923077,
0.5384615384615384,
0.15384615384615385
] |
[
6,
1,
1,
8,
8,
1,
1,
6,
6,
1,
1,
1,
6
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_1543"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4537535116590552705650521
|
4537535116590552705650521214444938738813653186415330893931696944091452073827200064441398132220430411728592700111212286020866172474526793393469715920213945
| 2025-04-16T17:47:31
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,207.508734
|
[
[
1.78122138,
0.36633955,
0.68043967
],
[
1.08893226,
0.80352472,
1.64502351
],
[
-0.72412788,
0.13075155,
0.36394684
],
[
-2.13986148,
-1.30137801,
-2.69091133
],
[
0.82582213,
3.42041991,
0.75433996
],
[
0.40015082,
-3.44111777,
-0.50723925
],
[
-1.03644986,
-1.29402463,
-0.42165728
],
[
-0.19568739,
1.31548468,
0.17605789
]
] |
[] | null | null | null | null | null | -30.662105
| 3.676084
| 2.340119
| null |
CO_9933981901188616350502897
|
9933981901188616350502897553848013331026420272510150075441801476843663196264545294251764506547865680472450206156008694591500868257325945397876638793419816
|
7369848454721428907329682142102849299524954730960642637535157031769559901258696947380398772071147435795200915789398783105556066366748393833027416693701402
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.05155321,
-0.43337641,
0.50090551
],
[
-1.95537923,
-0.85598614,
-0.16734889
],
[
-0.06511791,
-0.1924281,
0.88783896
],
[
-2.31078542,
-1.21849516,
-1.02748358
],
[
4.84474238,
0.62634807,
-0.26605433
],
[
6.0820902,
0.64863825,
-0.04149297
],
[
4.39609882,
1.6599325,
-0.16128878
],
[
6.9342483,
-0.0777066,
-0.00898514
]
] |
[
false,
false,
false
] |
C4H4
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
1,
1,
6,
6,
1,
1
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2032"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4532059040779245627004550
|
4532059040779245627004550516268361955104872184799875249905023004296701639943439315738200750635082314188794044562151733199220405946553369877732777140409587
| 2025-04-16T20:41:30
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -7,332.616535
|
[
[
-0.4124945,
-0.51021023,
-0.43689471
],
[
0.70139131,
1.25355668,
0.60151167
],
[
0.26793995,
-0.82115502,
-0.12463407
],
[
-0.91002837,
-1.73806332,
-0.75242278
],
[
0.67798396,
1.33897468,
0.72240897
],
[
-0.54916795,
0.00554306,
0.02390728
],
[
2.17824938,
3.20410726,
-1.47107092
],
[
-0.06951328,
-0.51526568,
0.69095035
],
[
-1.31900831,
-3.11731042,
1.07261697
],
[
0.12768378,
-0.29003149,
0.89861311
],
[
-1.96142704,
-0.69527055,
-1.06514033
],
[
1.26839108,
1.88512503,
-0.15984554
]
] |
[] | null | null | null | null | null | -50.570815
| 4.144288
| 1.805247
| null |
CO_8073287132708276822274158
|
8073287132708276822274158418811868346533988660241240289038090836104476198375007010081956797852468992044284241891653003441304633389436219514491723487417791
|
1607436392464273660406545193983005198687859301113401711114493280386826423516376115028241753988190375823576279305230586928200512392674556676028377531942360
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.17404643,
-1.92122481,
-1.33464466
],
[
0.01982321,
-0.87912206,
-0.62245272
],
[
5.37171849,
1.78155983,
-1.01872591
],
[
0.55617118,
0.10250347,
0.16399737
],
[
1.38291096,
0.5554471,
0.96509336
],
[
1.98675736,
1.20510188,
1.57760501
],
[
3.37759789,
-0.45506712,
0.53008353
],
[
4.15031238,
0.43358233,
0.16090102
],
[
3.04126747,
-1.30580197,
0.92864688
],
[
4.18710494,
2.51644031,
-0.17935654
],
[
5.76272118,
1.91985181,
0.73051373
],
[
4.89018566,
1.65051092,
-0.03407046
]
] |
[
false,
false,
false
] |
C7H5
|
C7H5
|
A7B5
|
[
"C",
"H"
] |
[
0.5833333333333334,
0.4166666666666667
] |
[
6,
6,
1,
6,
6,
1,
6,
6,
1,
1,
1,
6
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7659"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4532826241801908676252100
|
4532826241801908676252100228481003896177633096554861323502851691148092717060054036963127253841033338998333692800375467461890425588034570106524696119791789
| 2025-04-16T17:42:15
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -10,438.083023
|
[
[
1.22982017,
-0.32318973,
1.71038104
],
[
0.27863102,
-1.14966995,
-0.19169728
],
[
-0.77748577,
0.55806913,
-0.38224343
],
[
-0.020355,
1.4385163,
-0.09883748
],
[
-0.73761608,
-3.99659554,
-6.00563953
],
[
-1.50272673,
-0.675808,
1.10438941
],
[
-0.52222363,
-0.61826153,
-0.55241027
],
[
-0.95295531,
0.36909569,
0.00693162
],
[
2.28305762,
1.47470545,
0.1072128
],
[
2.37456668,
1.22712032,
3.07457959
],
[
-1.36817797,
0.55276076,
1.0805654
],
[
-3.03910608,
-1.35375668,
-0.3927081
],
[
-4.54144746,
0.10089737,
-1.52017758
],
[
0.91025055,
0.02704158,
0.71633436
],
[
3.17006614,
2.67305059,
-0.00713724
],
[
3.21570187,
-0.30397576,
1.35045668
]
] |
[] | null | null | null | null | null | -58.996789
| 7.251521
| 2.663042
| null |
CO_3824686923502295585394781
|
3824686923502295585394781922144362697595973463949974530952130423556599784090909978992269185901434343910217777312753083680842540827091030742357374843523232
|
3881628196652576638123887963788673395140710292225973484971862677442796475455615174451091887640181923355462541489123880243762697425153637687895797994329368
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.24622268,
-0.00209391,
0.42148356
],
[
2.602823,
-0.10883927,
-2.19348207
],
[
-0.73291451,
0.41889271,
0.38806308
],
[
0.34783505,
-1.10644238,
0.17762705
],
[
1.25721457,
0.55857913,
1.2003558
],
[
2.46321197,
-0.3472177,
1.52336133
],
[
3.53835096,
-0.19602078,
1.32717772
],
[
2.34912958,
1.78058859,
4.04120714
],
[
1.87470064,
-1.31968825,
1.85797641
],
[
1.68134769,
1.79805592,
3.1329276
],
[
2.05901935,
1.11828018,
2.10095511
],
[
3.77205266,
-0.53593857,
-1.84664675
],
[
4.66012673,
-1.63324192,
-2.8324412
],
[
3.73221819,
-1.08983472,
-0.91255141
],
[
4.38995339,
0.1530675,
-2.27562162
],
[
5.53740384,
-1.84781469,
-2.67069396
]
] |
[
false,
false,
false
] |
C6H8O2
|
C3H4O
|
A4B3C
|
[
"C",
"H",
"O"
] |
[
0.375,
0.5,
0.125
] |
[
6,
8,
1,
1,
6,
6,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_7093"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4532537588860039771722575
|
4532537588860039771722575511812915573081797822319316729315779153615915882760026863378482971858601861301878271980431861670768123678764453855034724086403743
| 2025-04-16T21:37:22
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,187.645209
|
[
[
-0.89696312,
-5.61854523,
-0.15669524
],
[
1.87091906,
1.79116394,
-2.34111157
],
[
-0.12144931,
1.58782491,
-0.45428068
],
[
-0.81301348,
0.38196096,
2.15859928
],
[
0.11862181,
1.22270653,
0.49827571
],
[
-0.94047269,
-0.11006598,
-0.80653135
],
[
-0.21881992,
3.46937046,
-1.47914293
],
[
1.00117766,
-2.7244156,
2.58088677
]
] |
[] | null | null | null | null | null | -27.574358
| 5.691849
| 2.926075
| null |
CO_1262032144831161524495103
|
1262032144831161524495103663708729626740749406679358663340012422431370821618661145012678435860565414610907392400287206036906733179391803991665349474437443
|
9498772098358553602271572520397362468645104097197496113318943426042048442280503830991730028664554378437183994824785146335536037357813488738077741178784993
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.66708823,
-0.55348169,
0.27634047
],
[
0.80806951,
0.62851732,
-0.39855337
],
[
0.56065519,
-1.64695952,
-0.056147
],
[
0.22189471,
-0.51414695,
1.21316122
],
[
0.37757456,
1.45957464,
0.10851253
],
[
1.01807709,
0.79081645,
-1.44298564
],
[
2.52128636,
-1.09843962,
0.53186897
],
[
2.13044681,
0.00965576,
0.09246973
]
] |
[
false,
false,
false
] |
C3H5
|
C3H5
|
A5B3
|
[
"C",
"H"
] |
[
0.375,
0.625
] |
[
6,
6,
1,
1,
1,
1,
1,
6
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_8138"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4538389747222866738568716
|
4538389747222866738568716340396274853592044378235094516606007708947083612061544646098789303606516192936626678734831251838989866563333679699557511304026610
| 2025-04-16T17:29:14
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -3,181.152924
|
[
[
-0.6854249,
-0.29447475,
0.52396772
],
[
0.56663128,
0.30785327,
-0.55292833
],
[
2.95741865,
0.76532833,
-1.18923
],
[
0.52988617,
-1.07002075,
-1.21402615
],
[
-0.33319279,
-0.32463477,
0.36249803
],
[
-1.51702872,
-0.27566847,
0.97450734
],
[
0.00186636,
-1.36846899,
0.40233406
],
[
-1.52015605,
2.26008615,
0.69287734
]
] |
[] | null | null | null | null | null | -25.161364
| 3.278158
| 1.67409
| null |
CO_1040626427166211657179034
|
10406264271662116571790346290344269209531966512889065479663042625695077428601817172369232575534795932538351391960390107764178009350708266584418415879351946
|
10948588313652012765129959914447166236017905317340418223610737595567131756797678066368358396175012355103546631608751046686357573191515116245994891074689549
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.28710621,
0.22925484,
0.38229559
],
[
0.7513767,
-0.01571947,
0.88734404
],
[
4.04311047,
-0.46825654,
0.51793189
],
[
3.84927055,
0.39733728,
-0.58813382
],
[
4.97268561,
-0.11312589,
1.02583623
],
[
3.25700705,
-0.55818786,
1.2051912
],
[
4.30980667,
-1.35778499,
-0.01805638
],
[
3.30070881,
1.08860906,
-0.31924447
]
] |
[
false,
false,
false
] |
CH6O
|
CH6O
|
A6BC
|
[
"C",
"H",
"O"
] |
[
0.125,
0.75,
0.125
] |
[
1,
1,
6,
8,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_5869"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4551678721612147781620523
|
455167872161214778162052370732142093502836316200743109707221713897472366417617726652747753167444494832021412360125585311358360022793007868751878915959813
| 2025-04-16T17:18:55
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -2,132.903112
|
[
[
0.96512942,
2.83263358,
-3.60608884
],
[
-0.03508603,
-0.04272051,
-0.83209081
],
[
-0.49744534,
-0.20147603,
1.01465255
],
[
-0.96506312,
-2.832557,
3.60600017
],
[
-0.08197346,
-0.01754997,
-0.40697639
],
[
0.61443853,
0.26166992,
0.22450332
]
] |
[] | null | null | null | null | null | -17.043918
| 4.686061
| 2.078975
| null |
CO_5460746189899900056865996
|
5460746189899900056865996720944159682265759010945288748343971446312265123640421021451824964956198383081249737562105517763935520583401851092966726829702293
|
10624628395672484403450376930735898057105403224547278219276034168603528854560468403263409365848572211189566227092449868962906840412299989640977745260076446
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.68060387,
-1.30669341,
2.43184899
],
[
4.44822367,
-0.03810195,
0.5673566
],
[
4.26711282,
0.11824199,
-0.71516056
],
[
-2.42623317,
-0.56014532,
1.48161152
],
[
4.96742064,
1.01312154,
-0.57669265
],
[
3.61569952,
-0.10120546,
-1.57558397
]
] |
[
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_7370"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4527909467289606117048032
|
4527909467289606117048032635249117747261768509731578726698577027883638092792749345353775220448302872694015890966251553520449871517542117495945563855371583
| 2025-04-16T20:22:27
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -6,262.665505
|
[
[
-0.65505119,
-4.91458434,
-2.30413486
],
[
-0.443664,
1.2097461,
2.08996997
],
[
1.1005717,
3.70366382,
0.21535982
],
[
-0.33150371,
-1.25450463,
3.23979258
],
[
0.23963211,
-0.80959002,
0.79566826
],
[
-0.85510876,
1.15265368,
-0.9947964
],
[
0.55450763,
1.24939905,
-4.64023718
],
[
1.91779948,
-1.16194366,
1.82274537
],
[
-2.22025185,
1.72920743,
0.06167299
],
[
0.69306859,
-0.90404744,
-0.28604054
]
] |
[] | null | null | null | null | null | -32.990021
| 5.467291
| 2.990514
| null |
CO_5638074448021226438570580
|
5638074448021226438570580842722555465201087292952221314668239385991682041169030480188244729696894455692595702426476714319194409331001866600646263306700817
|
12327915594545308467103545722926949426941964056000305416469584477297020929271238544065926521009374919678834619030157890520016807113099699865084558114266280
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.08851077,
-0.69233423,
1.55939238
],
[
-0.79867782,
-0.96733236,
0.61930708
],
[
-0.89650262,
0.16992353,
1.76047636
],
[
5.15954778,
0.22516778,
0.51939927
],
[
5.75334305,
-0.31693013,
1.21696796
],
[
4.6615581,
1.03903613,
1.00127291
],
[
5.4957474,
0.55989342,
-1.74005249
],
[
5.61544315,
0.00457929,
-0.647454
],
[
4.71195744,
1.14952382,
-2.05049929
],
[
6.26857817,
0.48730814,
-2.47692602
]
] |
[
false,
false,
false
] |
C2H6O2
|
CH3O
|
A3BC
|
[
"C",
"H",
"O"
] |
[
0.2,
0.6,
0.2
] |
[
8,
1,
1,
6,
1,
1,
6,
8,
1,
1
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_610"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4536815423494227392691773
|
4536815423494227392691773983615396216861465441518655896092922941566888009235792806523073279817615353729830054006943580209540697817708849172851942556647718
| 2025-04-16T17:19:09
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -5,302.989097
|
[
[
-0.26134916,
-1.46228956,
5.21709713
],
[
0.10481671,
-2.16304662,
-0.09242152
],
[
0.03663923,
3.38011036,
-5.06018441
],
[
-0.12697106,
0.19366465,
-0.32344962
],
[
0.26464065,
0.0500071,
0.25506954
],
[
-1.00744416,
-2.02505883,
0.45930341
],
[
1.41850753,
3.73346638,
0.49649722
],
[
-0.41813447,
0.31199628,
-0.22169087
],
[
0.73555341,
1.6554241,
-0.02113306
],
[
-0.30440269,
0.03288855,
0.84865102
],
[
0.76221446,
-0.93864273,
0.31141687
],
[
0.29710696,
-2.01615659,
-1.4338014
],
[
-1.5011774,
-0.75236309,
-0.43535434
]
] |
[] | null | null | null | null | null | -44.856282
| 6.085389
| 2.27188
| null |
CO_2969894883573479294034882
|
2969894883573479294034882306836023897300553537872227748261297716980883552909495722109137496011303983509785755619268816862894918447991744490770819647520852
|
5235261776572496812246133393615198372953809134186011434700014129762360666265450499104537420319903460818627546829313761239692103874167939051439155547376722
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.64681259,
0.85217344,
0.55722577
],
[
-0.36358909,
-0.44938467,
0.46203054
],
[
-0.65428586,
1.2573882,
-0.32037648
],
[
-0.65133294,
1.31889053,
1.55161524
],
[
-1.03411994,
-1.00711169,
0.90390006
],
[
4.37086267,
-0.23987152,
0.19062134
],
[
4.66883656,
-0.08128233,
-1.27685309
],
[
5.29178742,
-0.46191444,
0.77996709
],
[
3.67143685,
-1.16534032,
0.35804196
],
[
3.91093847,
0.69936656,
0.48358274
],
[
3.83708747,
0.41460791,
-1.86287115
],
[
5.1409205,
-0.92494653,
-1.65371284
],
[
5.57695328,
0.6742473,
-1.2700432
]
] |
[
false,
false,
false
] |
C3H9O
|
C3H9O
|
A9B3C
|
[
"C",
"H",
"O"
] |
[
0.23076923076923078,
0.6923076923076923,
0.07692307692307693
] |
[
6,
8,
1,
1,
1,
6,
6,
1,
1,
1,
1,
1,
1
] | 13
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_6255"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4531729149885840835562371
|
4531729149885840835562371658844196225967864635792275977501474966780812394634540417606513066411263700799891557355666497221358254964649643300747695962096561
| 2025-04-16T16:54:34
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -1,100.751559
|
[
[
-1.67116812,
0.42863926,
0.4481149
],
[
1.68421775,
3.11310507,
14.52120005
],
[
-1.84797234,
-3.15281211,
-13.00469471
],
[
2.37987294,
-0.59319503,
-0.36158546
],
[
-0.54495024,
0.20426282,
-1.60303478
]
] |
[] | null | null | null | null | null | -15.386083
| 14.946346
| 6.884375
| null |
CO_4852603071008933279648463
|
4852603071008933279648463281025322604158531740908485460912883253978757541784060103612465915992166501005670400709063152090920257627920530418751408771345405
|
582832596310258649415628904772683839245160578935701831961583610740584662445386387416651873829555023947088969107707719957982865688478196975296936282676307
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.71259179,
-0.67048058,
-0.3006671
],
[
3.61906944,
0.28800747,
0.83029956
],
[
3.4851346,
-0.00063914,
0.02150634
],
[
4.24854624,
-0.59707289,
-0.36901913
],
[
3.5547611,
0.98716174,
-0.41687593
]
] |
[
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_3928"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4531460709912484060562399
|
4531460709912484060562399868666211887868983536110302172984938891747996923118902248431529646090238681781121993087351510492103540436649722731553433598634219
| 2025-04-16T16:46:57
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -4,250.901002
|
[
[
-3.33458013,
1.10977256,
-0.7571049
],
[
-0.85224375,
0.1847493,
-0.41685697
],
[
0.86155786,
0.43519877,
0.98546268
],
[
0.44399473,
-0.34155146,
-0.25829919
],
[
0.98526087,
-1.02882047,
0.74138243
],
[
0.05176174,
-0.36330766,
-0.02937548
],
[
1.93203056,
0.22614666,
-0.47272025
],
[
-0.34358657,
-0.64630182,
-0.14929535
],
[
0.77697769,
-0.26326926,
-0.73829225
],
[
-0.69380778,
1.49875336,
-0.71289474
],
[
0.17263478,
-0.81136998,
1.80799402
]
] |
[] | null | null | null | null | null | -36.979845
| 3.595028
| 1.470225
| null |
CO_6364566058636655413457562
|
6364566058636655413457562534145818527418829800383991068708068826342114855115180711014177021863472455513422936400609983873379354315508497454802088477665600
|
10897550759840974692681742321916244998778268344578977196014808369407829063987917651961643768191535009424907594767109922991631646548180220357413168838985399
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6550321,
-0.01000357,
0.69344879
],
[
0.03821551,
-0.08279262,
-0.62165955
],
[
1.3983744,
0.71266757,
0.51467959
],
[
-0.09135587,
0.34706717,
1.46160824
],
[
0.91341017,
-1.02046131,
0.85250204
],
[
-0.25559735,
0.82667154,
-0.83268338
],
[
3.32441132,
0.02216113,
-0.03294478
],
[
2.94032595,
0.78421913,
0.6599635
],
[
4.36871086,
0.311808,
0.13432321
],
[
3.31109635,
-1.06333146,
0.34001997
],
[
3.05342348,
0.27058029,
-1.13376889
]
] |
[
false,
false,
false
] |
C2H8O
|
C2H8O
|
A8B2C
|
[
"C",
"H",
"O"
] |
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[
6,
8,
1,
1,
1,
1,
6,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_2528"
] | null |
data/MD/0827/MD_1028830332760892726700827.json
| null | null | null |
{"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"}
|
PO_4530474426927126622263326
|
4530474426927126622263326381837063363522321977597795674288411407606474789980618890763054838706683994912783142915593571297464933957636358507552809723642922
| 2025-04-17T17:56:16
|
DS_1y25o4zvyfm0_0
| 1
|
ORCA
|
DFT-revPBE+D3
| -8,333.013551
|
[
[
1.11184235,
-0.48160136,
1.47224778
],
[
0.69422495,
3.45873495,
-0.56861048
],
[
-1.9000468,
0.38526795,
0.02608342
],
[
-0.8704752,
0.08910324,
-0.58818889
],
[
0.42266126,
-1.18924034,
0.44170779
],
[
-0.54450696,
-1.08013547,
-1.30732062
],
[
1.10112548,
-1.21785288,
0.52178204
],
[
0.20036441,
-2.67254796,
-0.26804163
],
[
-1.78226994,
1.98682335,
-1.11246244
],
[
0.37546118,
0.20705298,
-1.51394563
],
[
2.70671482,
1.15470966,
2.22247563
],
[
-1.51509555,
-0.64031411,
0.67427302
]
] |
[] | null | null | null | null | null | -42.350632
| 3.68769
| 2.161513
| null |
CO_9758696397352009099430334
|
9758696397352009099430334526738556844526326943120869749997547779596490028541460260120915818045296066325970862665937398313347723586172694276025096862072789
|
2863799005191603816428286225480567396941661285494846924198467664161473428553967769258118756848354677830912011383304488743489173849981611049749795009501601
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.54459968,
-0.96612384,
1.23902051
],
[
-0.2369046,
-0.45254174,
-0.02243454
],
[
1.06453364,
0.1283099,
-0.54272926
],
[
0.34063848,
-1.03298917,
1.96933107
],
[
-0.85623535,
0.55642812,
-0.08512725
],
[
-0.74147054,
-0.93869984,
-0.81908938
],
[
1.79936566,
-0.42727629,
-0.34058207
],
[
4.65379069,
-0.43343748,
-0.13533161
],
[
4.22800439,
0.71539586,
-0.46325764
],
[
5.49397669,
0.96574806,
1.25182512
],
[
5.52989669,
0.71289545,
0.13263608
],
[
6.44394613,
1.05989851,
-0.47363293
]
] |
[
false,
false,
false
] |
C4H6O2
|
C2H3O
|
A3B2C
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
6,
6,
8,
1,
1,
1,
1,
6,
8,
1,
6,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"COLL_validation_3531"
] | 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.