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_1000097988395737973449987
10000979883957379734499877841946832576204832385644144650676081664998948668179052746111476479939490854553222509272392039161623186240226318339049318601749058
2025-04-16T17:08:25
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.373987
[ [ 3.850656368361528, 2.6592635214261207, 0.9132137200503063 ], [ -1.5886865810605713, 1.4138984766318226, 1.0655720298692744 ], [ 0.8992035187838678, 0.9382778675289265, 0.37965493418236984 ], [ 1.3005855135079811, -1.3896234008840698, -0.3467217695104496 ...
[]
null
null
null
null
null
null
10.264371
3.548858
null
CO_5244595232601865369674287
5244595232601865369674287040683196150015798446093249154471576212574986915086332542315543587282636035601670646261373393845124483031378013850046903620320081
1317864647955806718395442344564877972942906515216101348284785828142019847958027104696650007625467696593708535351253336903324209123130861326687917789803041
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.261848, 1.858652, 0.087008 ], [ 2.247736, 0.090015, -0.067613 ], [ -0.098929, -0.459929, 0.04415 ], [ 1.298184, -0.755319, -0.024148 ], [ -0.535777, 0.906733, 0.099521 ], [ -1.001699, -1.480321, 0.062576 ], [ -1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8593/MD_1199096669549961045258593.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.0777405205500343, -2.036826294385278, 0.12067845487126046], "electronic-spatial-extent": 1570.7408, "isotropic-polarizability": [151.623894, 1.5953176, 104.037711, 151.623894, 1.5953176, 104.037711], "mulliken-charges": [[-0.453345], [-0.43158], [-0.154641], [0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000096629359134579578931
10000966293591345795789312397523605071637006626669406147065899900705253483676993257642009828925377810729102769609016237380827926034489040824462992202321420
2025-04-16T17:41:42
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.247865
[ [ 1.768621160956274, 3.038156329044581, 0.17967047612185247 ], [ 1.7987876123399837, -4.497859481200404, 0.28231988942196107 ], [ 2.579427048611758, -2.202052837692938, 1.63942607879351 ], [ -0.7987171750412008, 6.96445621427815, -0.8517133819289685 ], ...
[]
null
null
null
null
null
null
7.061658
3.020682
null
CO_1173496096046637785660409
11734960960466377856604090292629399860106890208817954592544969036945537163381967349704561767424269673263671460544287308345745517289100353294229930058148406
5033542357590792178746198244692504444862898407238247129101638806998997570820594203766504091431175335155024597884705239514260008704509368189976341116041973
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.21761, 1.884112, -0.018014 ], [ -2.35231, 0.273103, 0.025093 ], [ 0.020221, -0.401349, -0.033088 ], [ -1.405523, -0.681008, 0.046052 ], [ 0.632236, 0.884487, 0.073391 ], [ 0.962135, -1.545023, 0.026215 ], [ 1.97...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9916/MD_1141981839639258792789916.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.7774778664565487, -0.31092093383829394, -0.7131462496505095], "electronic-spatial-extent": 1659.8856, "isotropic-polarizability": [172.316843, -2.61101592, 108.442115, 172.316843, -2.61101592, 108.442115], "mulliken-charges": [[-0.46778], [-0.267648], [-0.08159...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000042940337947252551654
1000042940337947252551654198163868365952145823358651788784987718075987460913705236306993656879028260190283344159242338263758097583048158473860252180089839
2025-04-16T19:07:41
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.170035
[ [ -0.6074814630219261, -1.2753245223287573, 0.3457454700068817 ], [ -3.039485126867803, -1.1162952268046449, 0.21712461814835976 ], [ -0.01779723135385897, -2.351750209430629, 1.1174073320065654 ], [ 3.0395235391573414, -1.6916306942687673, -1.565309694685...
[]
null
null
null
null
null
null
8.281386
3.074876
null
CO_2746086868639424784391774
2746086868639424784391774888432609821035931767638751444235373618335780113038508794362249471174922827288318770915187372843473378318199997457026796000782302
12260371707031343577501390096201629275293406488381370406060583074444310556167465433539863634841032351006376044589080377223315510475406800452666872396044712
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.6046, 2.296972, 0.023802 ], [ -2.356125, -0.617807, -0.038999 ], [ -0.036275, 0.00055, -0.095967 ], [ -1.477131, 0.236101, 0.110707 ], [ 0.953027, 0.969006, -0.008131 ], [ 0.349963, -1.374904, -0.079206 ], [ 2.30...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2276/MD_5355213030647635910162276.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.3865650052105838, 1.5948253717306764, -0.571245235492972], "electronic-spatial-extent": 1685.4037, "isotropic-polarizability": [154.289041, 2.45950355, 103.943067, 154.289041, 2.45950355, 103.943067], "mulliken-charges": [[-0.571053], [-0.309365], [-0.101065], [0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000023608509225131733205
10000236085092251317332052578023467645504862093125452942254583618954633626820601240740686668619695829319862716464286222872646098121770657562242853646099386
2025-04-16T17:23:25
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.88492
[ [ -0.8288171891048528, 1.139042912678044, 0.07370886416885138 ], [ -2.8516028025829736, -1.802624007618778, 0.1611894854453904 ], [ 0.33292903219642805, -4.271972798693545, 0.2329317638028833 ], [ 0.6846998837650169, 1.4617711937198696, 0.880717694432417 ...
[]
null
null
null
null
null
null
6.357642
2.89794
null
CO_8705837803529764385110168
8705837803529764385110168869797336169651403728726664847920190337731698541456648079047645958341399632888721911518005407656610620296646509338297585547254223
4672732050616329926637541156671106457431987265821735833533757187044842227825346460398211449185357646595304379703568202298754798567614489914503712970346463
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.542871, 2.207169, -0.090333 ], [ -2.3296, -0.614415, -0.013492 ], [ -0.090293, -0.000425, -0.035908 ], [ -1.495756, 0.304387, 0.00442 ], [ 0.881518, 0.90829, 0.007235 ], [ 0.376799, -1.408829, -0.023504 ], [ 2.32...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7530/MD_7503015327651875677777530.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.612667043692652, 2.084095475688178, -0.15469884706300993], "electronic-spatial-extent": 1657.5057, "isotropic-polarizability": [150.650105, 1.72998015, 101.221031, 150.650105, 1.72998015, 101.221031], "mulliken-charges": [[-0.597963], [-0.276864], [-0.095698], [0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000079563156496036670261
10000795631564960366702617393489939505401706377141991773435552193919868155898377389084120876131831430247085145099908210409245199392437822354355744688404047
2025-04-16T18:55:55
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.822924
[ [ 0.8377608248078738, -2.115046945006778, -0.8777444186715511 ], [ -0.4332578701253677, -3.004870923163378, 0.7641481713401272 ], [ -1.0535161245384252, 1.9609585394963769, -0.5612975496996104 ], [ -0.009348327428138448, 8.701493731481687, 0.31284819794285...
[]
null
null
null
null
null
null
8.707121
2.936421
null
CO_2104591754717160893259976
2104591754717160893259976469484726607796517274613371313399468340866783999844266946781626274269293456823006635069876846275764390277940149807185725414841389
3201086358356659841720928180766101255850649836864992160067292669397566461321645627185792159738869976801947726553606233063884164332361425050387994438169999
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.305308, 1.985212, -0.041595 ], [ 2.231692, 0.156013, -0.026608 ], [ -0.064822, -0.483932, 0.100234 ], [ 1.321096, -0.820712, 0.013705 ], [ -0.553743, 0.938692, 0.042113 ], [ -1.015904, -1.50458, 0.043916 ], [ -1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6260/MD_1195123705585103143586260.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.39232965965991407, -2.642851028137153, -0.6983320133187606], "electronic-spatial-extent": 1620.3442, "isotropic-polarizability": [169.762462, 0.494780691, 108.485412, 169.762462, 0.494780691, 108.485412], "mulliken-charges": [[-0.543154], [-0.411644], [-0.10776...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000054172393453463937284
10000541723934534639372846805987616938124685897117104056155009889129985097893202400214650720730729087883750399270302808063457265913624731687316377274977521
2025-04-16T18:24:30
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.285628
[ [ -2.803380055434841, 0.7714161159063755, 0.03730666351727769 ], [ -1.07229849999264, -1.3536989113031872, -0.5300119482897946 ], [ -4.603375109502586, 0.0294714306268242, 1.0018901102437299 ], [ 3.197398306268196, -1.3255827094458004, -0.38623886231564325...
[]
null
null
null
null
null
null
4.711233
2.521724
null
CO_1208154608514607855404372
1208154608514607855404372562219059160412174105316682421996463974578337857389005503948620896876873160192264956125290615543708640732557286203532446581292548
3903935828070424484541159518532040924717311890519016604587329901498894252084241947459099617841806631870299508935687448291028655761540095446762624409631724
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.374891, 1.865703, 0.004041 ], [ 2.192529, 0.076179, 0.075439 ], [ -0.058747, -0.474035, -0.065492 ], [ 1.27428, -0.827013, -0.041587 ], [ -0.549155, 0.880054, -0.000497 ], [ -1.037018, -1.49438, 0.085866 ], [ -1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1088/MD_1139292893631173652111088.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.832011143024172, -1.9876374882444146, -0.05621310245787052], "electronic-spatial-extent": 1582.9909, "isotropic-polarizability": [159.918463, 1.89303892, 110.304597, 159.918463, 1.89303892, 110.304597], "mulliken-charges": [[-0.5682], [-0.461486], [-0.117252], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000042481883614373612105
10000424818836143736121057690428320356748062976149241895467473344423785528354251578120686129976315527554921528464424736791637548903627561918649254066752361
2025-04-16T21:37:22
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.272131
[ [ -4.223390199869126, -3.5228916550918523, 1.4022032971525231 ], [ 1.1636773773034137, 0.9565422170061613, -0.10766507100992173 ], [ -1.3609170278793925, -0.3610507362157704, -0.35543678267092016 ], [ 0.4046412286404275, -3.0545901040971066, 0.580622325194...
[]
null
null
null
null
null
null
7.34163
3.000571
null
CO_4685737547591197695839606
4685737547591197695839606767834632469525414312713704198007366578971316113695225291439079037012234232733148541173420524649362533787746508846258871094161111
12093187328366900808956969116330932530506679102195229596389250317433991670063940612290293588045917409097910879631405705343310700658665032321903208140704708
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.20705, 1.923428, -0.024964 ], [ -2.383975, 0.175529, 0.007667 ], [ 0.089876, -0.406388, 0.024667 ], [ -1.406479, -0.628107, 0.040435 ], [ 0.575196, 0.875878, 0.010874 ], [ 0.998414, -1.50214, -0.017398 ], [ 2.01...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1165/MD_7400218210350355897401165.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.2892726914571844, 0.5003270060747782, -0.14063518313295886], "electronic-spatial-extent": 1671.9082, "isotropic-polarizability": [160.466084, -3.70396692, 105.916168, 160.466084, -3.70396692, 105.916168], "mulliken-charges": [[-0.515818], [-0.261126], [-0.02553...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000066027292321115381809
10000660272923211153818090720650650362481858503044115192684718815263042969178114863355545446372865262759765481144048136292024256607395947520901419160113929
2025-04-16T21:09:01
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.658815
[ [ 0.45449971197356487, 2.4344483721045216, -0.14215251930107956 ], [ -2.7124868596162823, -0.38870583633248046, -1.4336966437427046 ], [ 0.4136725904022859, 2.4300128582375007, -0.4818901426736066 ], [ 0.998139538407022, 0.6251047334982663, 1.3419032530906...
[]
null
null
null
null
null
null
7.795663
2.958751
null
CO_6562282044700523606386399
6562282044700523606386399492419935305608821995691652655601064024721922724228713989319333021579843957187633183732453437290934372159091491705558196187824123
3057689202245253893647967461080108272074441534559490889581376884491607474891576247165267251688059126013180655794740725341345764922626382506461635293391341
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.222695, 1.936619, -0.138782 ], [ 2.247613, 0.061496, 0.073877 ], [ -0.081718, -0.503233, -0.036389 ], [ 1.340858, -0.839279, -0.157237 ], [ -0.529972, 0.90838, -0.022658 ], [ -1.055425, -1.499867, 0.004444 ], [ -...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0276/MD_1318483169230301052120276.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.3375158071321454, -1.0756018631014412, 0.19334219403705868], "electronic-spatial-extent": 1603.5662, "isotropic-polarizability": [167.83931, 3.82455113, 109.887426, 167.83931, 3.82455113, 109.887426], "mulliken-charges": [[-0.532491], [-0.362931], [-0.118396], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000019123681261449951112
10000191236812614499511125599226910503744368058727692145522431781011223210244718925207452404298370169006776523921430625335335874011732797797014326182132754
2025-04-16T21:22:14
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.757484
[ [ -4.596722275789686, 1.587778981448332, 0.05119124065608448 ], [ -1.5271126579508418, 0.5824528481966802, -0.8243722135761519 ], [ -1.780026834156995, 2.3583135173120886, 0.6030180269685342 ], [ 2.9714375245522016, 0.08115102672299003, 0.34557716555754125...
[]
null
null
null
null
null
null
5.058816
2.491646
null
CO_1792293227289730982039613
179229322728973098203961326892922067529461807044874668246877105471845579739510176083662369461184047673024674627737920107133918184295295963089793034139047
12107758403874366017786181446205389825569126059925932214771355721166942841305521616354577235048379900343747381634829333811624010658933422044776007510623200
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.12974, 1.975344, -0.058667 ], [ -2.317131, 0.173839, 0.085226 ], [ 0.060615, -0.422905, -0.103112 ], [ -1.412266, -0.661077, -0.087899 ], [ 0.562774, 0.91573, 0.012673 ], [ 0.921181, -1.489633, -0.062491 ], [ 1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4880/MD_8389446498162718038004880.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.0903085428157486, 0.37271002211320947, -0.009644406476374452], "electronic-spatial-extent": 1631.4031, "isotropic-polarizability": [150.726714, -3.64013686, 106.765706, 150.726714, -3.64013686, 106.765706], "mulliken-charges": [[-0.515836], [-0.275173], [-0.057...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000059992974777884821892
1000059992974777884821892281354493559786484378708181565695610305346485592135743417473509285944199220645709281618813558124461044040294490875145237309747256
2025-04-16T20:26:39
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.378844
[ [ 3.162139938238415, 2.20395797412545, 0.7177486452600712 ], [ -1.7365825346897088, 0.7403938983613695, 0.8916996497405117 ], [ 3.9248260257386107, -0.7401109226862332, -1.0058622597988023 ], [ -2.9415919983344976, -2.001251077182736, -0.1288475203622472 ...
[]
null
null
null
null
null
null
6.082316
2.707982
null
CO_8878467039121034211829846
8878467039121034211829846164585468675395191922760097700308364822259477372753274047096989555604062401529218433716075734361324259908166859686078419223759412
3130659320305402433569088785488885936298349802099602326331602933348790945882747521833583325349847149109388908521235142619157368492122885698965524586168723
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.244782, 1.899615, -0.086667 ], [ -2.302371, 0.159123, -0.033366 ], [ 0.012758, -0.416721, 0.040482 ], [ -1.372103, -0.69125, -0.05263 ], [ 0.635778, 0.878048, -0.002954 ], [ 0.939128, -1.519315, -0.04672 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7757/MD_3119793681684056161367757.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.8316199425564903, 0.1045990872582162, 0.10790988587550517], "electronic-spatial-extent": 1656.6326, "isotropic-polarizability": [168.261515, 1.75046114, 114.383558, 168.261515, 1.75046114, 114.383558], "mulliken-charges": [[-0.478078], [-0.255007], [-0.021124],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000032448507440653530443
10000324485074406535304438170365926479369652194175629545487523111441116367263776598006052201983717460583864928299383628451903900555780887914390670195804847
2025-04-16T16:44:56
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.776959
[ [ -4.324000882187566, 1.2858991633859427, -2.3971617117741655 ], [ 0.5239220834468553, 2.3968477285881975, 1.615034429203211 ], [ -2.152718705251925, -3.486152228476706, -0.3637143482449137 ], [ -0.2104502385863086, -0.5254159975508085, 0.4252304729430763 ...
[]
null
null
null
null
null
null
7.450855
3.174084
null
CO_9439135202213662040366493
9439135202213662040366493752408403265362976372717247498022493635505307219925221560117844422771420650802819754269686648534306742340796368118925677300123248
430197320681567928069668205608184998717578706202648023857984622141253383391337119894681414746063032216829265109829956846289751595267000380727036318175639
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.752009, 2.309292, -0.018214 ], [ -2.407781, -0.612691, -0.27706 ], [ -0.022382, 0.01526, 0.040892 ], [ -1.501715, 0.270578, 0.092624 ], [ 0.95929, 0.950838, -0.005936 ], [ 0.461517, -1.319362, 0.087582 ], [ 2.214...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0013/MD_9401115264357986611170013.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.0362524438909082, 0.6434011590371858, 0.2310840863686043], "electronic-spatial-extent": 1703.8281, "isotropic-polarizability": [155.714257, -1.96269532, 106.212574, 155.714257, -1.96269532, 106.212574], "mulliken-charges": [[-0.550406], [-0.26007], [0.028943], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000033191320923761881032
10000331913209237618810322932742135781666129022801426052664914327479812422780703596152384181213657222818084385364978480461969562675119685968174475195293676
2025-04-16T16:51:35
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.715497
[ [ -3.13465046862318, 2.674127637659179, 0.15922608780264147 ], [ -3.1416967326269147, -3.0798469815103826, 0.13134529620161878 ], [ 3.117682829594774, -4.473280655259479, -0.016532454013199693 ], [ -0.3197714089226766, 7.783992901670929, -0.766364308478295...
[]
null
null
null
null
null
null
14.257761
4.59098
null
CO_4239768493610498963715932
4239768493610498963715932826862839505983163396198729664121062874458965947522520727605514367932849963600431164445696445045073568455566370125286959045525924
5264882160046306527958583252074933961617903726289184641239860809318153654845248655958008594424286628008503388888233850227392122670972551540810996059874360
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.294772, 1.849663, 0.002984 ], [ 2.267987, 0.125431, -0.067054 ], [ -0.146275, -0.402955, 0.079443 ], [ 1.333787, -0.822194, 0.079259 ], [ -0.620715, 0.881559, 0.055518 ], [ -1.010799, -1.498804, 0.031603 ], [ -1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9600/MD_3980813829146714368129600.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.129041405078413, -2.342614698929924, 0.660672653330961], "electronic-spatial-extent": 1589.0412, "isotropic-polarizability": [150.902675, 3.84598018, 100.680711, 150.902675, 3.84598018, 100.680711], "mulliken-charges": [[-0.605301], [-0.414986], [-0.201828], [0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000088709704742260183664
10000887097047422601836643934805129886959547421232315662970281786336073781019445964497614532946133538252295317667360751230277152262332765794867895762116129
2025-04-16T20:59:49
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.931236
[ [ -6.217600926586677, -7.918422648158153, 0.7615259026587596 ], [ -0.5504843616395253, 1.7260354044422994, -0.4873656679943125 ], [ -0.8149370856865144, 0.458326028525787, 0.9233693226236314 ], [ 1.3350528043459944, -1.5823257733078933, -0.2195561623559713...
[]
null
null
null
null
null
null
11.662027
3.913986
null
CO_1406079633625848168241662
1406079633625848168241662393348975563117375355786841185527810485438976571899079015909064317732543329888223423844862146384582400048094470659484085467670974
1689358720029088302115283770214964665385503002823998623811269052720626570800721196555657953286332827536842783177483981030656609606331663681349505066497942
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.163045, 1.996257, -0.021895 ], [ -2.351093, 0.145173, -0.057703 ], [ 0.068515, -0.382366, -0.044688 ], [ -1.405026, -0.652763, 0.081242 ], [ 0.624269, 0.941296, 0.009973 ], [ 0.921542, -1.530336, -0.030415 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5127/MD_3680375431187676162105127.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.5996068169687112, 0.19637201382711028, 0.23180459014310043], "electronic-spatial-extent": 1645.2165, "isotropic-polarizability": [153.157385, -1.78452946, 104.982388, 153.157385, -1.78452946, 104.982388], "mulliken-charges": [[-0.501046], [-0.240304], [-0.05], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000090429824206457548457
10000904298242064575484578187900932809970329516184340947796689678972687577738334563991844872423529216421128791468248974428958451201786955235390781529893571
2025-04-16T20:35:19
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.715889
[ [ 2.1754405772440015, 0.9925174087523504, 0.47669358210623775 ], [ 0.08633529741458976, 0.7777391798564823, 0.3934061224603184 ], [ 2.2502777959902676, 1.0161737226794756, 0.6087121475272927 ], [ 0.5955038735103085, -2.2639360645798696, -0.0320146121578449...
[]
null
null
null
null
null
null
6.244765
2.504458
null
CO_9566007227773054513805135
9566007227773054513805135004087261799147869489409938690375985123418303627497508377414021406662900323581863924081769819114712865009815204356270415968589541
7639705418879695688978696299391148750644520996147379392116912142684309879699518783193920307916750772330479021303054505864922239521737692340936921801001348
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.15918, 2.003609, 0.000152 ], [ -2.35672, 0.161289, -0.046306 ], [ 0.004489, -0.434683, -0.005229 ], [ -1.444477, -0.686101, 0.07062 ], [ 0.666863, 0.886724, 0.005583 ], [ 0.912919, -1.533202, 0.023316 ], [ 1.982...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7827/MD_1036270816677257055097827.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.3543692346796126, 0.20731799964415526, 0.304862565132298], "electronic-spatial-extent": 1660.4297, "isotropic-polarizability": [159.815362, -5.76427075, 109.769053, 159.815362, -5.76427075, 109.769053], "mulliken-charges": [[-0.546516], [-0.232594], [-0.034445]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000244383716892392867032
10002443837168923928670328342591933061935263586650256134877625192204936189000017867243081033596310790724660806006745087301843348765264814099689046469380264
2025-04-16T17:10:24
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.543156
[ [ 1.1012883628931966, -1.3394495973910312, 0.2557565827878041 ], [ 3.1572342209235584, -1.0496260960360861, 1.88117369444466 ], [ 4.626565025215377, -1.0223143925318707, 0.383759032780219 ], [ -2.797847040235014, -1.1968096482472088, -2.0604814906761373 ...
[]
null
null
null
null
null
null
11.301902
3.995432
null
CO_1208955126682408079220958
12089551266824080792209587865312870749573303677504154899878766454487235661991067755482377973097435373284555853838737889327542414326253951987064347989909670
2629073112632713845971651930661943383610003503089027296951485637293603101554881906016588385796763800291179936306692810225932077589150559968342005730304570
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.54982, 2.257696, -0.002196 ], [ -2.405435, -0.596113, 0.004304 ], [ -0.076915, -0.061559, 0.018624 ], [ -1.436842, 0.248175, 0.112987 ], [ 0.998883, 0.928311, -0.019127 ], [ 0.412929, -1.381026, 0.054842 ], [ 2.2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4941/MD_1250638338748023518264941.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [2.1126867625752994, 1.191946468240856, 0.6072483516762829], "electronic-spatial-extent": 1645.4629, "isotropic-polarizability": [159.303138, 2.53727612, 106.780504, 159.303138, 2.53727612, 106.780504], "mulliken-charges": [[-0.58695], [-0.25441], [-0.04833], [-0.02...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000280982359124186138598
10002809823591241861385987947831737095615813638940414302061117837176580766579054151129393005914666837241187579199555911985714818239522259237833839507512459
2025-04-16T19:06:05
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.155618
[ [ 1.9741057240890356, 4.027677322102609, -0.6670440116935402 ], [ -0.19824762607734506, -1.2073798670060003, 0.5366051838185251 ], [ -0.5890466493682283, -2.69503837277065, 1.2389379539877852 ], [ -1.2453075034931025, 0.2604950240948082, 0.3088759455436349...
[]
null
null
null
null
null
null
5.537874
2.837667
null
CO_7933408773565440582925176
7933408773565440582925176325108095648889212075028709799045372395454631774208833887740633335726088669174600914163202025806434969511485586197220807502519814
10708600060552122069825589921421284569737262294607142413947377871963385790765577474540127377803621596904974102702219828184838786220148256949647575252737322
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.243069, 1.968735, -0.069959 ], [ -2.311514, 0.200433, 0.046072 ], [ 0.061688, -0.352725, -0.034068 ], [ -1.373702, -0.669542, 0.051305 ], [ 0.604382, 0.917087, 0.057693 ], [ 0.888557, -1.503095, -0.001833 ], [ 2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0870/MD_6169503558829637543020870.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.658788808682612, -0.06744273187098086, -0.2704767633378238], "electronic-spatial-extent": 1648.1649, "isotropic-polarizability": [159.186311, -2.54705897, 109.045151, 159.186311, -2.54705897, 109.045151], "mulliken-charges": [[-0.508558], [-0.245754], [-0.03456...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000287979922816636125202
10002879799228166361252026798965765959425862294776081975466320724862945937031712215085814441754529075671263833467203794056835573976479619543199895386594226
2025-04-16T17:26:14
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.961077
[ [ -4.404060989603266, -0.17021616779848317, -3.3943732874275065 ], [ -2.7091532693804607, -3.2230900601642314, 0.055875225986354145 ], [ 2.3171251556685157, -3.5934454664670183, -0.00042520913278222197 ], [ -1.5758457177648024, 4.381614945617993, 0.7796233...
[]
null
null
null
null
null
null
7.461169
3.611961
null
CO_1204894415078850475411657
12048944150788504754116575164630247041605611791862119047318608120898445794403512860656131550504993787364369386959775929641771515526343095936702214083131572
6317921882502738973884919416281342473695833313746548119371372419803400391834875523038229031976828850551110280405895011845394596268785322868244347438312076
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.703374, 2.301362, -0.001301 ], [ -2.321488, -0.535352, -0.156458 ], [ -0.04025, 0.027496, -0.015676 ], [ -1.414301, 0.274782, 0.018966 ], [ 0.936736, 0.965661, -0.026451 ], [ 0.426065, -1.37303, 0.040106 ], [ 2.2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2835/MD_9643153407319829920352835.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.0157676892966983, 0.413288798515619, -0.4889531682891493], "electronic-spatial-extent": 1649.6608, "isotropic-polarizability": [156.321373, -1.47778137, 105.367136, 156.321373, -1.47778137, 105.367136], "mulliken-charges": [[-0.5083], [-0.301959], [-0.000149], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000212573581152422694873
10002125735811524226948736404256041447116852491247640888555502512398328639717423432297019078182237207464175289082569554345037409070029868975926614169375971
2025-04-16T21:37:22
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.928281
[ [ 3.6895635564159113, -9.480762512361721, -4.756614845097951 ], [ 3.2295952096796032, -0.11750206241058765, 0.6522459728260185 ], [ -0.8461093528444673, 1.03913151914866, -0.3475120239490271 ], [ -0.8220343089659277, 0.4356266279802006, -1.3372520750437769...
[]
null
null
null
null
null
null
12.197781
3.890206
null
CO_2031281033380818882420086
2031281033380818882420086347968296094846649467578297961899244381642829570072953418460522744498697932209044459443496190536407004547378457312884432179676388
8786728723443405540416100571958177889216585750087362540385913111086104193251976457463922657794409308301556153921808806185816652213672910256363588541524924
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.179229, 2.024398, -0.44192 ], [ 2.09786, 0.246098, -0.057796 ], [ -0.202453, -0.307976, -0.038894 ], [ 1.227333, -0.651133, 0.011095 ], [ -0.725337, 1.039181, -0.18782 ], [ -1.129573, -1.330388, -0.00599 ], [ -2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7852/MD_5340043327447938074057852.json
null
{"conformation-identifier": "trans_1-trans_2", "dipole-moment": [-0.87474926670564, -0.43596776554914474, 0.7422954070609765], "electronic-spatial-extent": 1636.308, "isotropic-polarizability": [149.501083, -1.64675281, 99.1648065, 149.501083, -1.64675281, 99.1648065], "mulliken-charges": [[-0.509745], [-0.251029], [-0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000214363910365177936000
10002143639103651779360002390057440629465963284317751784618339782433393492303821147365449033367733948706998783059718815079948265177636242807730362080121191
2025-04-16T16:51:12
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.070264
[ [ -0.8671812447369449, 0.279009541963745, 0.03337436606982465 ], [ -1.2111358381605148, -2.8111718366724707, 0.7748737361855236 ], [ -1.0058411767483197, 1.13983326996077, -0.8164920892147928 ], [ 0.7335908093472254, 1.71728598991409, -0.04723189519752447 ...
[]
null
null
null
null
null
null
4.486171
2.319314
null
CO_9678292176014838057540599
9678292176014838057540599840941606349717290883567161745647690755780407813020051225955241135732198499770181741767988989180318226013231820118678824698780708
10871321093241430925315076973083027238211983732854051796818634846983899813553441365003722353965588325979709357258385895223649225784096241718047162639688717
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.254273, 1.915454, 0.005816 ], [ -2.245343, 0.244764, -0.034008 ], [ 0.080461, -0.41826, 0.066494 ], [ -1.361339, -0.689348, 0.011032 ], [ 0.595444, 0.905738, 0.006686 ], [ 0.9045, -1.52866, 0.001682 ], [ 1.94172...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2327/MD_2983037607144374554252327.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.5795587398012352, 0.3237782324682917, 0.42448540019825637], "electronic-spatial-extent": 1606.4558, "isotropic-polarizability": [157.068356, -4.44494333, 104.708313, 157.068356, -4.44494333, 104.708313], "mulliken-charges": [[-0.511943], [-0.266225], [-0.049746...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000299627695679470824633
10002996276956794708246330210011511462276857342531957529283315604018461097307746427670281389377162008979807640560637342233695842315865465243719682363233364
2025-04-16T18:11:21
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.948296
[ [ -3.756192937921, -2.109404297944441, 1.1584354624664701 ], [ 0.6898341722003507, 0.19240684976254654, 2.2090692254714765 ], [ 0.18294251413467938, -0.429840256220062, -0.3881582940848248 ], [ -2.936162084393738, -0.5742161631717931, -1.826593070602087 ...
[]
null
null
null
null
null
null
4.461003
2.038494
null
CO_1912563901298199417594090
1912563901298199417594090506821670464914310138650251588585877004248599512065180964864664708628001105273729963828608083491512530533464330516954888092839745
13350588677884478817376906663070207887654720375978129585174767909352193705129600629377002438452886528800456051336155955292729613401230782246547014437317907
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.541977, 2.05775, -0.719883 ], [ -1.968826, 0.078619, -0.475299 ], [ 0.235012, -0.108485, 0.375633 ], [ -1.166907, 0.155927, 0.553518 ], [ 0.995238, 0.913587, -0.103254 ], [ 0.783251, -1.387485, 0.410286 ], [ 2.38...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/3978/MD_1220890276756600783863978.json
null
{"conformation-identifier": "cis_2-trans_1", "dipole-moment": [-1.7729413949114199, -0.868428129527489, 1.162535193045777], "electronic-spatial-extent": 1611.9469, "isotropic-polarizability": [136.329726, -9.19813591, 94.6792891, 136.329726, -9.19813591, 94.6792891], "mulliken-charges": [[-0.527473], [-0.227081], [0.06...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000256429994436350230652
10002564299944363502306528591683129966041152703537794707192022291062017131897139200102108690799638594594154609794405466713231486176078363722011174782712546
2025-04-16T18:54:39
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.901438
[ [ -3.03442925709585, 1.0423301264393183, 0.8474228268895341 ], [ -0.0008130344175135702, 3.1736046439804877, -0.011804399965213944 ], [ -0.2926236389914822, -2.8820671934654545, -0.9559163589392737 ], [ -1.2616387429293792, -1.8811841331257526, 0.045045531...
[]
null
null
null
null
null
null
5.712565
2.998138
null
CO_1029290505458472140693360
10292905054584721406933608877183192597351325557574029788778541571063137858504425379581682314724721783773667895658352550052399530076114163032396842338831815
12614250390411200586316546618051863662156998321946089945877411101237329052096275023875855127652044297613328787516386096774562705038828961115770550919980349
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.076965, 2.083486, 0.10714 ], [ 2.086989, 0.235887, -0.035546 ], [ -0.260963, -0.272183, 0.068996 ], [ 1.158, -0.573999, 0.0198 ], [ -0.708225, 1.001989, -0.003656 ], [ -1.251352, -1.334313, -0.015825 ], [ -2.0594...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8725/MD_5745235005055679492478725.json
null
{"conformation-identifier": "trans_1-trans_2", "dipole-moment": [0.6842468672953257, -2.1299266629387694, -0.43814097298121646], "electronic-spatial-extent": 1613.7885, "isotropic-polarizability": [157.872107, 2.73131303, 99.70421, 157.872107, 2.73131303, 99.70421], "mulliken-charges": [[-0.541534], [-0.362362], [-0.07...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000295877350213161591430
10002958773502131615914309792917559658261393235037358133955471278636826336418474642993454403836396415966062675921305527053391176365671812891548628919695499
2025-04-16T15:44:29
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.436901
[ [ -1.9256382078670076, 1.777099735418893, 0.027808029365820535 ], [ 5.3003110301248935, 0.08373097503716946, -0.35533373283392716 ], [ -0.2999559639948139, 1.7504363614280558, -0.14380321930971932 ], [ 1.0371663731553835, 1.6673277991787923, 0.640348807438...
[]
null
null
null
null
null
null
10.041774
3.260576
null
CO_9606179327651691348174189
960617932765169134817418935034342961686751730133459692963056801555804081615852649070186350420397270733579219237607192883029154194979736379493842893372834
2117785994380811032771452053266393114017072711968131679129005507540096721265908563294844914163323731300279627597689244504033256794079343066695825418587462
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.698285, 2.320235, -0.045091 ], [ -2.394101, -0.618574, 0.041836 ], [ -0.009908, -0.01857, -0.028308 ], [ -1.459537, 0.239477, -0.023262 ], [ 1.016247, 1.049429, 0.011662 ], [ 0.32817, -1.34173, -0.090823 ], [ 2.2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1612/MD_5199370789577859717021612.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.9996179269501563, 1.0468490252395597, 0.0461593373662405], "electronic-spatial-extent": 1652.8387, "isotropic-polarizability": [157.372408, -0.39753545, 112.450359, 157.372408, -0.39753545, 112.450359], "mulliken-charges": [[-0.524603], [-0.260989], [-0.134703],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000287486992657335138142
10002874869926573351381422851733912491673229796282867281594204896452583890209719333694485104342323653527645080307259754151728858500298326067090098329924722
2025-04-16T20:23:59
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.453363
[ [ 3.7285759415613815, 1.8171776373669246, 0.7804771482051326 ], [ 2.1502271514835494, -0.02796116430322838, -0.29612872184525346 ], [ -0.668468968795793, -2.570363393787209, 0.5999053973861858 ], [ 0.6492930602065943, -2.9367531811383665, -1.45831943555719...
[]
null
null
null
null
null
null
4.865421
2.748831
null
CO_1005820326245439651125868
10058203262454396511258687006712496631147933659063512427406165759168984159291508828196818968751900328600869136466622515680813241047170200820140376303006689
7680129766721882064873140892526271658643572930104733827388489827627882275162348212354896484907378809087369373122996406452501804289429751597168188287513957
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.304427, 1.880005, 0.044212 ], [ 2.196269, 0.119555, 0.096539 ], [ -0.076771, -0.449018, 0.008576 ], [ 1.315479, -0.789138, 0.051816 ], [ -0.487762, 0.894786, 0.021648 ], [ -1.042199, -1.521333, -0.006981 ], [ -1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4986/MD_5792964418368488426294986.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.2264948427928728, -1.8788396690643825, -0.36477666166789513], "electronic-spatial-extent": 1599.1772, "isotropic-polarizability": [165.394819, 2.69351566, 106.897632, 165.394819, 2.69351566, 106.897632], "mulliken-charges": [[-0.515159], [-0.450848], [-0.206979...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000233471038286813454942
10002334710382868134549420466383313628130155573567219703064955976919372755649166242999226924759725239273329283371564292549939204843930781338414102869304114
2025-04-16T16:30:52
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.312679
[ [ 1.638717174076551, 0.6929503499058293, 0.41761388671274985 ], [ 0.6348134268234343, -2.029848332545647, -0.3966325490931987 ], [ 0.8958824755341874, 1.9978704871709607, -0.4352457960975806 ], [ 0.9675522487668498, -1.1876605813571683, 0.9128607075099083 ...
[]
null
null
null
null
null
null
6.83213
2.952752
null
CO_1141468625935602419443255
11414686259356024194432557308350881637083080596425714845221155712528749079831055098031860387012313353787725386295410063323040827533755555826619453615858548
2291331492664445590107447840155689264516832210240802021725764676608582705255979991186614034315255477446532729171795625923679532645409377551548986506433756
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.244115, 1.884952, -0.026901 ], [ 2.258788, 0.089684, 0.077901 ], [ -0.117167, -0.47525, 0.043185 ], [ 1.304435, -0.789938, -0.070682 ], [ -0.582349, 0.870985, -0.025426 ], [ -1.050282, -1.490804, 0.102361 ], [ -1...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4940/MD_5900220043626640870534940.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.5984028035482806, -1.839145329537656, 0.11993523879724474], "electronic-spatial-extent": 1636.7335, "isotropic-polarizability": [172.81819, -2.10242391, 106.817218, 172.81819, -2.10242391, 106.817218], "mulliken-charges": [[-0.541933], [-0.442007], [-0.154212],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000227293919375699436292
10002272939193756994362925367886108052666537467737102610027784234313390484537873500482276230433015695007558877771655680594516893482458260776088283752358144
2025-04-16T17:21:11
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.55662
[ [ -1.4502239555484693, -2.064023854533811, -0.22180078732332853 ], [ -0.9565858229252081, 0.24480738334106897, -0.06419768303125334 ], [ 2.003121040916395, 2.8705704517710635, 0.8478986353434745 ], [ -0.788750548591104, -2.147753132642527, -0.0108159134300...
[]
null
null
null
null
null
null
5.665063
2.516242
null
CO_8851957404096298655397689
8851957404096298655397689375073956383852772287399055853301949680775072770640435289390888838463912119214058898331868593154113257049929451928549612571395307
9858574858896419719894158156643849774595643765964633472570778618269005589590691662007732568077723354395635225081461204072139344838002907424812742831047562
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.220386, 1.963207, -0.043129 ], [ -2.300706, 0.197766, -0.039282 ], [ -0.013771, -0.419105, -0.071214 ], [ -1.39845, -0.662122, 0.084822 ], [ 0.577917, 0.906602, 0.035196 ], [ 0.884718, -1.449621, -0.100578 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1807/MD_3170301728372265709421807.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.1868077345398165, 0.08587774851943165, 0.8914781333401113], "electronic-spatial-extent": 1629.3326, "isotropic-polarizability": [161.282785, -2.05404535, 105.964247, 161.282785, -2.05404535, 105.964247], "mulliken-charges": [[-0.489111], [-0.24404], [0.007909],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000293231796348795469143
10002932317963487954691430718608844950939803184993829271938366117350343262499601699894245073292448119992103457545777290544727708724779483150785216359880307
2025-04-16T17:54:52
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,963.686881
[ [ -5.218752432040621, 1.9571537173712321, -2.4767597918518507 ], [ 2.7999312283304056, 5.754932972369183, 1.94752220857966 ], [ 0.35434066973412187, 2.0172711616471335, -0.5540406094572726 ], [ -1.944952338992053, -1.1097446201755488, -0.8776739704296945 ...
[]
null
null
null
null
null
null
6.689672
3.309648
null
CO_8460688896369121019129348
8460688896369121019129348493036966644581356059202767678823362271799424786055015786092482371923633049040042569625021357114536201986194755836474711997260411
6214327262776185177209332500479357967091452896285387766309493071173319192450496009879425967757923253151689028501095460391061552395126181562602223637977392
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.692001, 2.271676, -0.073009 ], [ -2.409224, -0.694789, -0.159559 ], [ -0.040242, -0.074069, 0.065623 ], [ -1.469264, 0.237488, 0.20156 ], [ 0.941477, 0.971435, -0.06789 ], [ 0.413807, -1.379132, 0.032378 ], [ 2.3...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5960/MD_5141900166929340280085960.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.9557668352692982, 1.6320018453092036, -0.39049888671428207], "electronic-spatial-extent": 1680.6871, "isotropic-polarizability": [169.701807, -2.62942729, 111.93084, 169.701807, -2.62942729, 111.93084], "mulliken-charges": [[-0.468457], [-0.251287], [-0.022456],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000217864899715546784975
10002178648997155467849750499399330833530755557007351291326822737044998972823003971904542281486379342412243178740589128101038743705775829355237205803305558
2025-04-16T21:40:11
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.258461
[ [ 0.23913501431975961, -0.9978381022071949, 0.13613989041381064 ], [ -0.8314830122831932, 1.9841447528198142, -1.5737420407032325 ], [ 1.8195995142245587, 1.2583192423419292, 0.21202025736029656 ], [ -1.0925907818159302, -1.2262961455418169, 1.569112202817...
[]
null
null
null
null
null
null
4.288428
1.922931
null
CO_5220418994470858858853531
5220418994470858858853531734990640064383296288793597166183517651372057301370408860672342781715659751745872799167417062883284324277462185243943133492452919
6178594375247538647449946561666768494006168291536484579600506452056403408337710051921494659037588173762297485889347708606324193790178510474939272271370601
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.669521, 2.321204, 0.026629 ], [ -2.348891, -0.578852, 0.10604 ], [ -0.080772, -0.050432, 0.090591 ], [ -1.455844, 0.347395, 0.013777 ], [ 0.947812, 0.924195, 0.075689 ], [ 0.360563, -1.351609, 0.129467 ], [ 2.292...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7681/MD_7698206550065604156427681.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.3352409424802378, 0.8389353506341661, -0.20177948732938517], "electronic-spatial-extent": 1688.1577, "isotropic-polarizability": [157.703432, -2.80666374, 107.648303, 157.703432, -2.80666374, 107.648303], "mulliken-charges": [[-0.608426], [-0.293321], [-0.039524...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000223820501480420668382
10002238205014804206683825288542321643900616138362184747179910352742613550523555791495596047359079477562869246468549934209193210464125255722586824919496471
2025-04-17T18:16:17
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.074832
[ [ 3.159477920293577, 1.4311518167053048, 0.4292980618681385 ], [ 1.019456456483767, -0.09602789563048694, 0.9093786103233706 ], [ 0.10176438797850802, -1.73596269300552, 0.5448494278883412 ], [ 2.3827045498374955, -3.744800274505089, -0.8387111047418219 ...
[]
null
null
null
null
null
null
12.025828
3.753292
null
CO_6058753129048834699302197
6058753129048834699302197647912786547877228791580728388866952302678809130723385485049438365992923911294263036178410963025677339752286162351554005142375730
7700080617360784288476954969374162036038300471695450931511427663543860654610731375291093034321524141401555398421152091986747352685337704087509926674820778
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.530891, 2.248273, -0.035889 ], [ -2.404404, -0.601621, -0.046905 ], [ -0.038593, -0.048778, 0.031555 ], [ -1.489051, 0.257882, 0.075126 ], [ 0.931585, 0.938558, 0.03846 ], [ 0.467565, -1.415064, 0.031547 ], [ 2.3...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8478/MD_6537603581655345300758478.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [2.106473911496327, 1.7702677147141803, 0.05102584983351549], "electronic-spatial-extent": 1674.8788, "isotropic-polarizability": [152.425593, 1.49107958, 105.94676, 152.425593, 1.49107958, 105.94676], "mulliken-charges": [[-0.562459], [-0.270869], [-0.110044], [-0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000115048035716747549178
1000115048035716747549178026848683795229747543296545480975257553746127754845529314633766031802635970671053138221498576474070513608452908120260366819947145
2025-04-16T21:44:51
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.010581
[ [ -4.0959670709663145, 2.1348297369174296, -0.37376217015040575 ], [ -1.9977492339196483, 0.8275435157453315, 0.41814420256549895 ], [ -0.13240273973850758, 1.8401528144972383, -0.6726444926549112 ], [ 4.019327714202453, 3.1740313443534256, 0.4655051157475...
[]
null
null
null
null
null
null
14.521422
3.811804
null
CO_1137323193326150810918935
11373231933261508109189354828209921383875961091550769605630422300306482501718593840289988163215188254354831549865381921562857327460642660062784298938778258
8277714570699019680918144268021461226914731902912859127719536498143255235654503840680094959340683256947365136058476729673726213021890698203300315050438893
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.346601, 1.960738, 0.077525 ], [ 2.285696, 0.060855, -0.005071 ], [ -0.129995, -0.4591, 0.027456 ], [ 1.264339, -0.790961, -0.052535 ], [ -0.563638, 1.006141, 0.012007 ], [ -1.016815, -1.546558, 0.049498 ], [ -1.9...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5751/MD_8537577620749975602035751.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.7564967821467605, -1.770871684924891, 0.2888852171923849], "electronic-spatial-extent": 1654.7011, "isotropic-polarizability": [168.147943, 1.8950859, 104.265455, 168.147943, 1.8950859, 104.265455], "mulliken-charges": [[-0.569533], [-0.437166], [-0.156792], [0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000142734889194753991187
10001427348891947539911872091408252417001260256457714591223098141709931204842273794827240385999392854355567458484092382191040697098554411068966743893096989
2025-04-16T20:51:24
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.817301
[ [ -0.4057648009649276, 3.547266643930064, 0.6482207042681445 ], [ 1.7333179528776625, 0.8573535093096617, -0.1909204432814481 ], [ -0.2828779731948581, -3.731415211396497, 1.6046866623380478 ], [ 2.9363545057959475, -5.895821279972421, -0.2802191434186291 ...
[]
null
null
null
null
null
null
6.592527
2.563983
null
CO_8983458695161708099668941
8983458695161708099668941394528153610396602594183026318301146037915462394018285137601233357287221444490645540374349651481588154368220493748117667556252521
8017685036504053992869120416860753162890028789366694919299115939858537261254150301222469937682248488568145605742729576849983230093875970916537454298693905
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.678872, 2.273688, -0.138577 ], [ -2.236067, -0.555198, 0.038174 ], [ 0.108568, 0.028872, -0.076392 ], [ -1.340147, 0.338334, -0.003462 ], [ 1.073765, 1.020758, 0.000843 ], [ 0.511826, -1.374123, 0.051786 ], [ 2.4...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0910/MD_6419143011814052831480910.json
null
{"conformation-identifier": "cis_1-cis_2", "dipole-moment": [1.5248891264011386, 2.2999701878351932, 0.43386139592811934], "electronic-spatial-extent": 1671.4768, "isotropic-polarizability": [150.54774, 0.398593105, 108.113958, 150.54774, 0.398593105, 108.113958], "mulliken-charges": [[-0.576822], [-0.284885], [-0.1124...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000167369923299436360621
10001673699232994363606215887668231571958390935426487363855202166826808506236828449971202243970015079021217773677323065826834704410993530398712595416688574
2025-04-16T21:14:40
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.082744
[ [ 2.5888934925446736, 3.0775317540349456, -1.3940398885835819 ], [ -0.18301579059062503, -2.1607925879894263, -0.07940781840259854 ], [ -0.1893788094925001, -5.613797118900034, 0.0536123976046778 ], [ -0.47257750216506567, 1.9344771996487304, 0.08722613343...
[]
null
null
null
null
null
null
6.065554
3.256836
null
CO_1037720357472838425188627
103772035747283842518862730648455512313285914676701446409088024990674805008710219372464998484735632364731358796158378127689434016563840797110240590698750
3196796179057254963242480654504874078054978038813846411048253854320615510845443324584472756140039286172259250994270191819438005788471192254184379864734512
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.256214, 1.921213, -0.010419 ], [ -2.279808, 0.204152, -0.0234 ], [ 0.023613, -0.344206, -0.044162 ], [ -1.377551, -0.719124, -0.023524 ], [ 0.591522, 0.834004, 0.009446 ], [ 0.894658, -1.469277, -0.074653 ], [ 1...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5652/MD_5434714590323983148075652.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.7622308720738122, -0.28487585593371123, -0.715269560023384], "electronic-spatial-extent": 1618.1319, "isotropic-polarizability": [161.679255, -2.19415059, 108.233761, 161.679255, -2.19415059, 108.233761], "mulliken-charges": [[-0.528651], [-0.234481], [0.01361]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000178289597887762442834
10001782895978877624428340666174938357613221313711780390122177169600652997401536126401490216447587062409715113396000490318010748741033426559375707705738536
2025-04-16T15:44:09
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.389079
[ [ 1.8413460123104055, 1.7164488385437073, 0.129065704223705 ], [ 2.90203973283045, -2.322408516697384, 0.20632639391190985 ], [ -2.6324341569792877, 6.682099558073029, -0.41058947709061294 ], [ -2.5491397553533313, 0.2899837839606876, -0.049155749265099906...
[]
null
null
null
null
null
null
8.221704
3.154699
null
CO_5499568596614844236194467
5499568596614844236194467837362827501808930507353401197468263476330071871876014611964936362197499689059703922233873144129310288041455674734696469599770327
3620052921744691956347366934743402070859666022340142737955125318212542623678822960915047022691116713328453570488607435985150550480309783738297927296396368
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.221214, 1.964618, -0.03715 ], [ -2.323976, 0.178219, 0.11574 ], [ 0.025746, -0.409949, 0.021199 ], [ -1.3769, -0.724841, -0.04155 ], [ 0.639622, 0.930581, -0.007491 ], [ 0.840783, -1.383797, 0.054936 ], [ 2.0423...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8050/MD_1197094417692989717618050.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.729253142871667, 0.21716106194240398, -0.07275893246574994], "electronic-spatial-extent": 1620.1269, "isotropic-polarizability": [161.897232, -2.63228293, 108.104693, 161.897232, -2.63228293, 108.104693], "mulliken-charges": [[-0.509378], [-0.241997], [0.087704...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000194215846497293887940
10001942158464972938879406434581663731191469826694611719069765902457811036209821913888634956344302009296122014985618517858266326375311354469572378858085459
2025-04-17T17:56:16
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.479729
[ [ 2.0672583544323633, 0.7652881473063443, 0.1598007294834785 ], [ 6.019936838209031, -4.019956143373059, 0.7993248811158434 ], [ 0.9440141027665758, 1.0632342795252734, 2.0474026460202865 ], [ -4.345604375484652, 0.07877537831019456, 0.009778215969686322 ...
[]
null
null
null
null
null
null
7.282761
2.775055
null
CO_5553451609010664652400731
55534516090106646524007318490111509862421392579238041518292305496858006406803970912300533569511305852007761617941853665757912232522299339738416353115544
6743667897505640419763040806122048968532335767014969505700838000696020135243077270570796449363806378199751165309461449689842599658581514702496808683450197
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.209453, 1.917617, 0.031503 ], [ -2.422569, 0.263212, -0.190384 ], [ 0.035425, -0.408487, -0.08529 ], [ -1.387062, -0.603011, 0.087932 ], [ 0.677186, 0.869322, 0.055864 ], [ 0.901081, -1.487236, 0.055626 ], [ 2.0...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1190/MD_8134734687747016019111190.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [2.1543096103499986, -0.024173339679231375, 0.4192640774724856], "electronic-spatial-extent": 1648.0781, "isotropic-polarizability": [173.595207, -2.76462264, 107.470603, 173.595207, -2.76462264, 107.470603], "mulliken-charges": [[-0.523591], [-0.225736], [0.02591...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000165375660782549663589
10001653756607825496635897072448064560019717502291308911119609216054136510894923142784807162987096015834491913468828879000470204975118048400454847081730619
2025-04-17T18:26:41
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.383708
[ [ 0.3417488435444195, 5.839129574289571, -2.527402204708421 ], [ -1.8423813443553245, -1.0848810702089595, -0.14113904163775812 ], [ 3.8380375455827935, -0.17779058792784447, -0.179227783483792 ], [ 0.10371518721304172, 8.996755682841734, 0.472418093734587...
[]
null
null
null
null
null
null
9.009747
3.681357
null
CO_1129227619665529117619198
11292276196655291176191987921981210929423185398028750586102275457660259264152930562370081430653328811287182864416082491391089934671575553338322371169804338
8885689961218423731276250433137159404334289975538097154177068594050444896371232213453778642489439281780796576070664526062758322584508582640622905247122624
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.184955, 1.941026, 0.123124 ], [ -2.266577, 0.160851, 0.000382 ], [ -0.007764, -0.412787, 0.023342 ], [ -1.383631, -0.768471, 0.000783 ], [ 0.597454, 0.905504, -0.046674 ], [ 0.92279, -1.51828, 0.069871 ], [ 1.97...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8769/MD_1240157253648346943538769.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.3458568309483263, 0.15000626337594997, -0.5823774496098417], "electronic-spatial-extent": 1635.8391, "isotropic-polarizability": [162.91624, -2.04507901, 111.788391, 162.91624, -2.04507901, 111.788391], "mulliken-charges": [[-0.464517], [-0.284652], [-0.028424]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000161769189751111574449
10001617691897511115744494398112752844107019792224967286246077613895704119723231988755448108488339804751306983733040792137084115390314719668841648956756993
2025-04-16T20:29:09
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.041663
[ [ 0.08345417001095509, 1.4241668992362668, 0.7765176999024239 ], [ 2.19387374539132, 0.22640054329581646, 0.3039691483652161 ], [ -2.3862924222309667, 1.5545843869504274, -1.7582153899912472 ], [ 0.7380233921560087, -1.355942713517355, 1.572758079310587 ...
[]
null
null
null
null
null
null
7.628051
2.688875
null
CO_2701980276106676054087038
2701980276106676054087038036547692887481075941843337692727955620974531895155324837327329214226426403591489586212433848246034591883379236991982395695427119
9912416712736063101169054982808434430435941079527527363371530120211840990043360681499677944029781656294337913701573120686494774541337870258406124344709477
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.180194, 1.984225, -0.053969 ], [ -2.345778, 0.186328, -0.053483 ], [ 0.077187, -0.412276, 0.209599 ], [ -1.402061, -0.657182, 0.065492 ], [ 0.63109, 0.896876, 0.050862 ], [ 0.882604, -1.507325, 0.077265 ], [ 1.9...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7023/MD_3617138144747290404327023.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.951485158732176, -0.010736598683374425, 0.9681643367308035], "electronic-spatial-extent": 1648.6495, "isotropic-polarizability": [169.138268, -6.24521739, 112.487562, 169.138268, -6.24521739, 112.487562], "mulliken-charges": [[-0.553727], [-0.213392], [0.004317...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000132055783223522403762
10001320557832235224037626875242793865015664724506170592722433178384490886752571368853412067348051807194985261225522313277417297219121273886654782016871728
2025-04-16T20:35:19
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.646413
[ [ -4.070765677971259, -2.931088731116507, -0.45505465899992664 ], [ -0.996999870973251, 0.028211846915674056, -0.606286054059562 ], [ -3.499985126430793, 2.295792708125318, -0.8882211520991784 ], [ 1.675122408630511, -3.039999501877505, 1.2150626334460126 ...
[]
null
null
null
null
null
null
5.701369
2.783178
null
CO_4172109849177094786307217
4172109849177094786307217976863390097451012340904241688456508459261003123624919480960906133857078940394883628481576100396605144484923652348706415615128743
4748215298370695264921362765132429355982955354009996673433881628984465073287458615482486816184854392675385194494154673500898695495147293641061826707019978
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.149329, 1.941361, -0.013607 ], [ -2.317243, 0.225664, 0.005888 ], [ 0.050209, -0.420468, 0.042373 ], [ -1.406249, -0.625786, -0.009608 ], [ 0.573623, 0.831916, -0.006692 ], [ 0.874694, -1.448752, -0.076689 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1947/MD_1774252326938358456351947.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.3896561294258192, 0.6906450499453524, 0.16686247312101263], "electronic-spatial-extent": 1618.1111, "isotropic-polarizability": [154.226533, -3.7928557, 106.643868, 154.226533, -3.7928557, 106.643868], "mulliken-charges": [[-0.575626], [-0.24197], [-0.005896], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000172263831652069839838
10001722638316520698398382341162160008337445348098684987390870402783302979887346295053426475217798281256989360480797594152733249064083346442302631173148550
2025-04-16T20:51:28
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.317963
[ [ -4.935673964177881, 3.3359074687575827, 2.2738025722512107 ], [ 1.8883164776819457, 0.14379900269962279, -0.4461173482120504 ], [ 0.7739087495383122, -1.383980548133436, 0.3512684064801362 ], [ -0.39782255873775635, -2.1381254290844565, -0.10514713771740...
[]
null
null
null
null
null
null
6.376467
2.775176
null
CO_3046504838135495983677992
3046504838135495983677992378216119776343720388970773057724470639729696943085170606695349900389045185859485713130049391188948035972772526829894274971226284
4330749347217619013523486723114177122900818724598260547495278372529458821888364478798061940445605648598865141060170981745159453726708627558519458292969454
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.714931, 2.227764, -0.023275 ], [ -2.391892, -0.586053, -0.003913 ], [ -0.07328, -0.070124, 0.004436 ], [ -1.466254, 0.279951, 0.131058 ], [ 0.876147, 0.909963, -0.04895 ], [ 0.445032, -1.40946, 0.006045 ], [ 2.24...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0558/MD_3406443492574403378360558.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.7208204864906083, 1.3928594184480085, 1.181108405561345], "electronic-spatial-extent": 1656.6037, "isotropic-polarizability": [160.172005, -7.02915579, 106.273515, 160.172005, -7.02915579, 106.273515], "mulliken-charges": [[-0.530043], [-0.251916], [-0.003976], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000135186214161388548417
10001351862141613885484172604901087287916233267082124361787132175485888351600028829512263114995682998747586266181531303996662362811275039882015763765386434
2025-04-16T20:52:01
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.845529
[ [ 3.6523972751616034, 1.436222804567116, -2.51262817994962 ], [ -2.158174638762304, -2.3114089750398623, -0.34980205460803343 ], [ 1.597257766679091, 1.004369939779154, 0.9022721310705745 ], [ 2.4231249742227576, 2.523179886761646, -0.9154933634502943 ],...
[]
null
null
null
null
null
null
4.660047
2.433105
null
CO_1044227296335596587749854
10442272963355965877498541611171689898190677982008253766494298540648704633283187330739621511127036209267531363452476698148202020629914823063999729891649046
1161882201547730898799237967035174597264378852658067432345224753819023528166777027126609736407084267250738526027405097420134018095434908759278625622958239
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.625758, 2.244316, 0.050174 ], [ -2.325081, -0.572903, 0.006082 ], [ -0.089587, -0.018009, -0.016317 ], [ -1.526648, 0.35101, 0.101461 ], [ 0.971144, 0.90728, 0.030485 ], [ 0.307218, -1.332063, 0.04587 ], [ 2.3352...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9000/MD_8044764989140906151709000.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [0.8887063391200468, 1.3509518084538545, -0.3517987189588999], "electronic-spatial-extent": 1652.4698, "isotropic-polarizability": [144.00749, 2.82977727, 105.581778, 144.00749, 2.82977727, 105.581778], "mulliken-charges": [[-0.548312], [-0.298709], [-0.095329], [0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000319237572247640897624
10003192375722476408976242484887845510632720952198864609854656502226877814306224611764679532354051618486925595674450912294629338288753340908646690994846702
2025-04-16T18:47:35
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.889395
[ [ -2.420143573774144, 0.15009589281388652, -0.021987513348315092 ], [ -2.9217285766112684, -3.1699477117411674, -1.3960171701864048 ], [ -0.38138091610785485, -0.0008068123465174826, -0.4099120426831546 ], [ 0.1021515961983472, 4.277488433232242, 2.0062838...
[]
null
null
null
null
null
null
5.344541
2.248267
null
CO_3819959397816692325321082
3819959397816692325321082213302302586414405060324734837426946759308745219541884284462697911326566149318791247182435568871286587721160703815061653796204495
7910702443725900793558086639598780152428519746071394776393436864290171131867007504216891106370707372041146170673886298214026665412686781466657240554627863
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.602971, 2.236265, 0.10166 ], [ -2.332852, -0.580097, -0.050246 ], [ -0.030987, 0.021239, 0.075908 ], [ -1.485542, 0.30421, -0.038715 ], [ 0.975339, 0.96929, 0.00287 ], [ 0.376262, -1.298658, 0.141331 ], [ 2.34151...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6893/MD_1128086068673004440226893.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.5364885595912867, 1.8726233612078387, -0.0774924525328521], "electronic-spatial-extent": 1677.7132, "isotropic-polarizability": [154.777819, 1.23063968, 109.995654, 154.777819, 1.23063968, 109.995654], "mulliken-charges": [[-0.572376], [-0.268952], [-0.087022], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000329787191410385748295
10003297871914103857482959836608186010245885760829917971678475388092384464697455172502368171669635688756257205736481525713519047180747110019697928625782476
2025-04-16T15:43:44
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.172261
[ [ 2.7309909388041267, 3.9976111437638773, -0.033055240676422 ], [ -2.8748145726773617, 0.5415120838410925, -0.6086799058866766 ], [ 0.13695837557120502, -0.08266201295562675, -0.2710274990510284 ], [ 0.617581324066658, -0.12416631182399229, 2.7710661153822...
[]
null
null
null
null
null
null
7.546811
3.489126
null
CO_6514301660252871475586531
6514301660252871475586531123217991420863566342140641652041399142816823630405617144328477957958915349047705333671243883173636727467089382013594573353308898
1017681383540522533488123670088074072872210500689139551693200733325983359127177510241477658392443073640112730175862686268004590809249146427823607608279638
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.263619, 1.924049, -0.0751 ], [ 2.290643, 0.086026, 0.017478 ], [ -0.078143, -0.466308, -0.022585 ], [ 1.372492, -0.818227, 0.002993 ], [ -0.476626, 0.912548, -0.029058 ], [ -1.112966, -1.483888, -0.054375 ], [ -1...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8136/MD_1118626563863176980508136.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.7519312685865338, -1.0169495717154258, 0.38542521160053883], "electronic-spatial-extent": 1617.5529, "isotropic-polarizability": [154.25164, 0.0818869432, 104.559051, 154.25164, 0.0818869432, 104.559051], "mulliken-charges": [[-0.543724], [-0.38487], [-0.160748...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000382791611520128695431
10003827916115201286954319795996814712090736859109306138756461635217783794420860171158152743913685451844511127080630442821504604233621730656111108654767771
2025-04-16T21:17:32
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.526286
[ [ -0.6111634892335283, -1.7456976115886056, 0.032150366434123195 ], [ -1.5100022712440466, 0.3105663433936712, -0.27459901922485713 ], [ 0.023024850854133902, 3.9896164510208716, -0.045020077513601174 ], [ 0.2620285331960092, 0.13424226160415256, 1.0423037...
[]
null
null
null
null
null
null
7.740355
3.161789
null
CO_9230047382657628172705710
9230047382657628172705710872306670951816022301062954043247177508075367435542172311555808665750200702574919091060826913562044359832114498971431769625758745
2938926408910960082552722368296333205037962462783131658071607250014093207091289367963038303282229800415983803175334063727808757204207449266757330036160691
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.221923, 1.925467, 0.022327 ], [ -2.283317, 0.190982, 0.00259 ], [ 0.037203, -0.45406, -0.018218 ], [ -1.394881, -0.696174, -0.10123 ], [ 0.638022, 0.860182, 0.03446 ], [ 0.915762, -1.456611, 0.046211 ], [ 1.9736...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6061/MD_4042060641566724730836061.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.1341194723330708, 0.2222133030018046, -0.08830814579467759], "electronic-spatial-extent": 1624.121, "isotropic-polarizability": [152.292614, -7.25772478, 104.484607, 152.292614, -7.25772478, 104.484607], "mulliken-charges": [[-0.558456], [-0.250784], [0.017111]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000359722586310045164333
10003597225863100451643335498356240282543297712738737112272602301545634909159061479259713411223372612408784067810132810414904414622971125857051845509266141
2025-04-16T17:56:02
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,963.687953
[ [ -4.13727421760163, 3.431819716142861, 0.6216591459845155 ], [ 1.242388580864822, -2.1543150521279792, -0.2295516880118516 ], [ -3.5693653318031187, 1.3136903777334517, 1.021959323108499 ], [ 0.20921286921127666, 1.9811841783113122, -0.671651429555106 ]...
[]
null
null
null
null
null
null
15.277768
4.505784
null
CO_3665908215168543792657892
366590821516854379265789269032626869474933202422971027104832482788643968205919828415882281820512093425147473815086747413124327124936172058666657933195667
7786127563963145485862268947539616852697076029595318061765648665143550898013685273313017719723406264860250211853217653991348634147745397531341137965030515
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.743036, 2.292938, 0.021843 ], [ -2.361825, -0.597421, 0.078835 ], [ 0.027892, -0.037791, -0.050435 ], [ -1.445675, 0.235306, -0.085501 ], [ 0.933772, 1.012366, 0.033194 ], [ 0.295546, -1.393781, 0.066641 ], [ 2.3...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2117/MD_1210949229267645515962117.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.1762544137457744, 1.4963793686297435, 0.17583075159494702], "electronic-spatial-extent": 1652.7292, "isotropic-polarizability": [153.032342, -0.0735276815, 107.726465, 153.032342, -0.0735276815, 107.726465], "mulliken-charges": [[-0.51773], [-0.27846], [-0.08036...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000347298611412162390459
10003472986114121623904593464217057884141762953204704645797023549056653572372604003804986894831110973812563517300296924117031503466847440879008945310394911
2025-04-16T15:23:10
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.091864
[ [ -5.927475680499459, -5.4506757061213955, -1.401019098202367 ], [ 0.3451634749694129, -0.7858931781858179, -0.11431476797628595 ], [ -3.143314779618343, -2.816143991307385, 0.6376228718554282 ], [ 2.1005019541671217, 1.525283831876661, -1.9481276520830315...
[]
null
null
null
null
null
null
8.173597
3.858824
null
CO_1122738871747518266362378
11227388717475182663623782118652864106334607760709349214861239790938849882730203107757022224811026969680581815593814389455157367185076510556441658434100355
11474194433304903956234398722199974332172549891609532327857709689821874504325374666354727272853389415878163119413958325235081815838827109427354760836200100
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.508824, 2.195351, -0.051016 ], [ -2.451807, -0.593621, 0.197414 ], [ -0.001926, -0.072573, -0.088164 ], [ -1.500256, 0.201472, -0.017694 ], [ 0.930415, 0.877209, -0.10529 ], [ 0.463701, -1.392306, -0.088334 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6706/MD_7094809042714967319636706.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [2.0329449660676615, 1.8131239839361513, -0.40168643977327606], "electronic-spatial-extent": 1686.0284, "isotropic-polarizability": [154.148599, 0.359131304, 100.167635, 154.148599, 0.359131304, 100.167635], "mulliken-charges": [[-0.611361], [-0.252028], [-0.066368]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000376425474355229019761
10003764254743552290197613733380246511423276758636035893909947509184662771894084533426527074681713213368724846059772547849594925169431010943376586787964315
2025-04-16T16:28:27
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.076093
[ [ 1.3868192523257337, 0.010767782368436, -1.3335887664672372 ], [ 1.9839055373299481, 1.650747934013044, 0.16727827042476848 ], [ 1.8492371409956754, 1.26974620428143, 0.15831067203510135 ], [ -3.0506083386141314, -0.25997170164417027, 1.2662791737626762 ...
[]
null
null
null
null
null
null
4.807624
2.41669
null
CO_4289180057407258393498597
4289180057407258393498597783763380473384721692878375191870370739388550708337503769411294096392895028042974059026365564156894376621746219951011639787677694
9346201794458220238816626195145305498098825498931855828896941791465839510309094865052209938582531820350227373713688470365297668384435401339511759634471986
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.767534, 2.309029, 0.432981 ], [ -2.200733, -0.542993, -0.134176 ], [ 0.148516, -0.001729, -0.02255 ], [ -1.262597, 0.369976, -0.064998 ], [ 1.18077, 1.016882, 0.133472 ], [ 0.575858, -1.360335, -0.095448 ], [ 2.4...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8239/MD_8654543151579298392178239.json
null
{"conformation-identifier": "cis_1-cis_2", "dipole-moment": [1.6371842360775741, 1.6195658617797322, -0.16454632946140355], "electronic-spatial-extent": 1693.6752, "isotropic-polarizability": [161.528448, 1.06327033, 109.554435, 161.528448, 1.06327033, 109.554435], "mulliken-charges": [[-0.576718], [-0.283013], [-0.112...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000384283234868277989441
10003842832348682779894411575998254208757427477105499194955956270748769360567649281847648451280154777301314213516811192963292499587497492752163405994077413
2025-04-16T16:29:51
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.416976
[ [ -0.16344511473665801, -1.4223129791898044, -0.40665825950672124 ], [ 5.857871891947869, -2.2828190216115085, 0.8068599119362543 ], [ 1.7623142435375128, -3.138500799284122, 0.4421692127656982 ], [ -5.0418318541886675, 4.401548764161004, 0.297740803876058...
[]
null
null
null
null
null
null
6.891597
3.114757
null
CO_4113508615594521799912259
4113508615594521799912259550962585527186874345863649096083422057053025726384085559913018121944297551345363735816825345969159893208423263103648330494629949
4427880265273287047647142178498666802210601670773906775959211546479164367217979764511392062573972405440789936949834919598199380706210912365278972404401987
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.295136, 1.890815, 0.053249 ], [ -2.326003, 0.179963, 0.025233 ], [ 0.04853, -0.367285, -0.103857 ], [ -1.318247, -0.706314, -0.138201 ], [ 0.5821, 0.874477, -0.079032 ], [ 0.927058, -1.512434, 0.06299 ], [ 2.017...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/3118/MD_7117875413389406934173118.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.457480334494065, 0.049883781104643775, -0.4405483745520169], "electronic-spatial-extent": 1612.7437, "isotropic-polarizability": [162.409388, -3.25422792, 105.381807, 162.409388, -3.25422792, 105.381807], "mulliken-charges": [[-0.491618], [-0.264397], [-0.02450...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000376927227994985967119
10003769272279949859671197184628712792432349786861241857120765634156065167536820801329619612021460819283933213256805026730032889084929310183211812685886103
2025-04-16T16:33:14
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.527658
[ [ 0.019493182787924813, 0.2177141208086833, -0.5677700976198464 ], [ 5.142852936082479, -1.9658935159715383, 0.8442789326859821 ], [ -1.6555534811270718, -3.975648570121621, -0.4777233091450531 ], [ -2.750551947308116, 0.8551619519230313, -0.68407896221726...
[]
null
null
null
null
null
null
5.570142
2.670219
null
CO_1157266468574490568129851
11572664685744905681298514112481067432099362814355975306925863031637589334069083308741956571036643522159834131553731002799924376852435476252433480404456516
1660925895745333491319023740339722371394414619759979291217200747343030251227964529549608502557686773416177360320897166134267445739546489860347714733720376
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.178395, 1.979543, 0.107189 ], [ -2.407984, 0.199951, -0.111888 ], [ 0.05318, -0.337255, 0.107872 ], [ -1.394272, -0.652264, 0.035445 ], [ 0.602329, 0.904855, -0.022921 ], [ 0.865036, -1.533698, 0.108258 ], [ 2.0...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8049/MD_5854332165282748943088049.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.8214269476145692, -0.33537351498360574, -0.45427938896372927], "electronic-spatial-extent": 1662.654, "isotropic-polarizability": [155.62477, -2.23385374, 109.71661, 155.62477, -2.23385374, 109.71661], "mulliken-charges": [[-0.504873], [-0.25835], [-0.026077], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000318268136970811308051
100031826813697081130805192332246658671227938359199111670326351098680230902969124046591038619404964561333623046424761737900475992514859330711108072959
2025-04-16T21:04:12
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.13456
[ [ -6.730539152108688, -6.4471158992374455, 1.1402324595239322 ], [ -0.4501523355419761, -2.975331923930861, -0.7451083769817272 ], [ -0.7996574276706508, 1.9832411641293741, 0.32847629193450056 ], [ -0.7658149150359634, -1.1991212247553669, -1.244539566234...
[]
null
null
null
null
null
null
9.389653
3.113338
null
CO_5759271342282241197262802
5759271342282241197262802952355576464225135657271544033074138870382616277408897383775994376045400531720720597489362522879587176178873790974714122598997450
12123349114890318266783217404287916952644596121414878076730192830366599061899538175029555347782702879905382527425527159737036630814552248458039836345441122
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.14905, 1.986185, -0.068501 ], [ -2.297023, 0.247256, 0.116983 ], [ 0.048264, -0.469746, 0.006378 ], [ -1.428684, -0.702038, 0.009997 ], [ 0.550794, 0.878697, 0.013252 ], [ 0.973752, -1.531761, -0.055035 ], [ 2.0...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1202/MD_1155545565779189896391202.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.340176826881529, 0.33655948453346207, -0.9541104999618737], "electronic-spatial-extent": 1643.2772, "isotropic-polarizability": [155.906972, 0.793116122, 109.438486, 155.906972, 0.793116122, 109.438486], "mulliken-charges": [[-0.516431], [-0.258896], [-0.066556...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000366270711940659617490
10003662707119406596174902563948623620514083391850096384716997921248855460246377696936882233763686592167366659723015457668923550853628750965031954572008967
2025-04-16T17:11:24
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.136313
[ [ -1.4965198661487142, -1.203315620515771, -0.2459571809234865 ], [ 1.8085894824638702, 2.560745768955711, -1.3964336889886222 ], [ -1.2540876684217719, 4.480619562288326, 0.1344290265781839 ], [ -1.2472064692766935, -3.7288228703623996, -0.001096318625095...
[]
null
null
null
null
null
null
5.417511
2.812782
null
CO_1317370745711794584368694
13173707457117945843686942733500294488704146662576457090561269790771151253723163948080370291419248293949686880943987510331745970874431589584447074225283850
8553653148877053819193675322924470452478613152255006983189301636647870993896923765366616996013210025497381128518225331286283521888237103344044840043335537
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.697503, 2.321379, -0.025714 ], [ -2.355639, -0.642081, 0.072453 ], [ -0.02312, -0.071056, -0.041475 ], [ -1.462399, 0.331095, -0.004007 ], [ 0.945627, 0.989168, -0.051754 ], [ 0.384255, -1.370713, -0.083694 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4237/MD_8709480567102673540914237.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.0396253310627048, 0.41718634827034035, -0.4311803853290293], "electronic-spatial-extent": 1663.8929, "isotropic-polarizability": [160.810121, -3.11308397, 109.708384, 160.810121, -3.11308397, 109.708384], "mulliken-charges": [[-0.519542], [-0.269722], [-0.059162...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000342710502402147537243
1000342710502402147537243589006677235187498581359236147248386689423420993830307711545639847938840632936166233132788125076253327889926500630345495256121916
2025-04-16T21:43:25
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.403
[ [ 2.537674124013921, 0.10905824927022756, 0.26269933415587665 ], [ -6.790851126091846, -0.5922531242362616, -0.5724352110488304 ], [ -0.6753443572464698, -2.626173365161216, -0.21710204385772108 ], [ 6.529948633479906, -0.8018770100878007, 1.30927476420920...
[]
null
null
null
null
null
null
6.840622
3.349469
null
CO_1087223548791752615779340
10872235487917526157793400702203468054322804634175855469631591835057223008004124027778148094231214425303717348156521116785292355583413227614674886535372584
10143271194316026136762063411487720098939919592237100477459223702711770405939165071411694338551533113025074238519418930732349344715511912228366544720460608
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.35605, 1.890239, -0.024687 ], [ 2.299267, 0.086819, 0.091391 ], [ -0.109607, -0.42736, -0.022003 ], [ 1.258007, -0.780636, -0.026549 ], [ -0.496508, 0.912982, -0.043994 ], [ -1.063224, -1.527232, -0.028155 ], [ -...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4677/MD_9747395014327745367464677.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.8120256487812317, -1.8768322802023232, 0.043980348219505375], "electronic-spatial-extent": 1620.5692, "isotropic-polarizability": [173.901089, -0.890039912, 113.175836, 173.901089, -0.890039912, 113.175836], "mulliken-charges": [[-0.542538], [-0.44087], [-0.174...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000377219967701370086494
10003772199677013700864942804871711202616915957516812742051594367884372908901562071606601286618888215027478395829296913056084552751223346740306427116398213
2025-04-16T18:54:58
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.124592
[ [ -4.97058836995235, -1.166663714271164, -0.07937398267767767 ], [ -3.941986651812044, -1.9319527357527726, 0.7028188630380704 ], [ 3.355500924590485, 2.2060754323029452, 1.097667014729325 ], [ -0.39936583803308334, 4.493931040408526, -0.7136836788608008 ...
[]
null
null
null
null
null
null
5.106286
3.293459
null
CO_8711405710501780493963541
8711405710501780493963541999511901108740701860439018022046968874378559232851236371691028290503041661737598847305491122084635210155115197842441717113136198
7859627113317361502798149861373612863181545813095074517299345560610600634759823636263716508860325676146731891043661616853313164049853855188604499545979964
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.736081, 2.308061, 0.031437 ], [ -2.322867, -0.599954, 0.027619 ], [ -0.097668, -0.076164, -0.040974 ], [ -1.438003, 0.231902, 0.015701 ], [ 0.873634, 0.945351, 0.039883 ], [ 0.373744, -1.33109, 0.041071 ], [ 2.21...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/3508/MD_7064853468474430141343508.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.7287389472078896, 0.09876510815138652, -0.04876591515644461], "electronic-spatial-extent": 1638.4501, "isotropic-polarizability": [150.782633, -1.83817283, 105.73108, 150.782633, -1.83817283, 105.73108], "mulliken-charges": [[-0.512589], [-0.294604], [0.014128],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000384681297817138734079
10003846812978171387340799503669464361286798696344071694117470401528206996914647049644560196459189194183054295714139158287441038074676315100626224390105314
2025-04-16T18:47:34
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.589496
[ [ -4.181568009737142, 4.667185532891926, 1.664677196934459 ], [ 3.8909906093501836, 0.5100717019874899, 0.10249679258344419 ], [ -0.9127384772391838, 0.552630616178655, -1.2140478188087582 ], [ -1.8390632835859568, -0.7543620877930657, 0.096613335946937 ...
[]
null
null
null
null
null
null
6.483771
2.601994
null
CO_6751025856383516467674121
6751025856383516467674121424903967408833792421058998967191126204640702600930098276936954802819240049885679454450780149637527483109434963356922010702653169
11169814027037497270426782195026230473076184132888986595053096739783532808827627494243506035470098053059467656853715200282670069101173847627269267473061165
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.683501, 2.258389, 0.012049 ], [ -2.362344, -0.623075, 0.114839 ], [ -0.024828, -0.014751, 0.04123 ], [ -1.437496, 0.237744, -0.168662 ], [ 0.929213, 0.983704, -0.009998 ], [ 0.367463, -1.317971, -0.051782 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5081/MD_8067844976827499419785081.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.820463182777114, 1.5723141067025899, 0.09132938667615587], "electronic-spatial-extent": 1633.5111, "isotropic-polarizability": [152.682951, 0.257211962, 105.42882, 152.682951, 0.257211962, 105.42882], "mulliken-charges": [[-0.53441], [-0.250599], [-0.039219], [-...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000380842009131276450327
10003808420091312764503271700164865907103671481522857220496021162985683831232374561721496051666925986074078720734604512908506528580495579797981466504661130
2025-04-16T20:52:01
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.003548
[ [ -1.9258161282442505, 2.258997694247801, -0.7685693898704794 ], [ -0.9790171087751449, -0.9479595128429875, 0.8478423281720636 ], [ 3.4991407759700017, -0.878908614434786, 0.16308670287845364 ], [ -4.547663045758138, -0.22930671324965854, 0.31160105837369...
[]
null
null
null
null
null
null
8.439892
3.511099
null
CO_2587139577732312987343952
2587139577732312987343952679125138906373727962420146549856732374176105182262786431881560317075758375929839871959574526214623821742567090514572738748408295
2774190771929169548249757795035590876524867399974095673697432848234512144132239628666761896130632068522139332063969651271062841990260749557256301685836569
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.615446, 2.204382, -0.007916 ], [ -2.308263, -0.605078, 0.03741 ], [ -0.046845, -0.039677, 0.03394 ], [ -1.380312, 0.266354, 0.034602 ], [ 0.943871, 0.928613, 0.023785 ], [ 0.388755, -1.355985, 0.010385 ], [ 2.256...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2549/MD_1265903033916392514542549.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.072293943014005, 0.7335045726050378, -0.8649656381058892], "electronic-spatial-extent": 1615.4683, "isotropic-polarizability": [167.86923, 1.78491606, 102.077214, 167.86923, 1.78491606, 102.077214], "mulliken-charges": [[-0.543583], [-0.288621], [-0.094142], [-0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000395494253967369060043
10003954942539673690600435886743414108504163506355127305280449565923626321193800636572843786129924042713446110291247198986956430236280502461390357371761026
2025-04-16T16:07:22
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.474929
[ [ 0.5357058117381815, -0.6365443966901312, -0.15798871842760961 ], [ 2.6844498991754655, 1.565765294264174, 0.5163033374894063 ], [ 5.020396716762997, -0.7399694605597023, -1.7562491127123347 ], [ -5.184161059737207, 1.063720012439563, 1.4058248510046925 ...
[]
null
null
null
null
null
null
6.4324
2.973181
null
CO_1034813783620568277700108
10348137836205682777001085832430851757450524062312166126604097082065308480650679761318807864650091690617773809280267392387881225216906838138593377295545035
10378470583244283970235599561205652709886183963562051378822742990577075360396424188276512054507518866212554863652949139174174877190974131672437551144450703
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.647832, 2.321953, -0.023303 ], [ -2.378612, -0.678012, -0.084573 ], [ -0.099564, -0.043073, 0.136097 ], [ -1.433286, 0.242468, -0.028696 ], [ 0.934036, 0.960958, 0.02945 ], [ 0.379907, -1.428884, 0.051771 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6528/MD_4486933736065054231466528.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [2.8037239153089493, 1.2249643723152783, -0.1969036746053936], "electronic-spatial-extent": 1662.7361, "isotropic-polarizability": [178.641438, 5.04318042, 108.842822, 178.641438, 5.04318042, 108.842822], "mulliken-charges": [[-0.580704], [-0.269904], [-0.086579], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000322814315044872272290
10003228143150448722722902730114911306289133628748081249222648084141239699492585109783021014324641149757268070581624120849640243337403584162114714380022806
2025-04-16T15:14:03
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.141593
[ [ 4.027272424689195, 4.8207270646416385, -0.8809448771568857 ], [ 2.8650488522717423, 0.6857508481205379, -1.158490741196394 ], [ -1.5946346752445335, -4.5811004552911125, -1.0147824984579952 ], [ -0.27209728388576077, -2.047114682403939, 0.442854463328457...
[]
null
null
null
null
null
null
6.343059
2.843141
null
CO_1273797938487333888157812
12737979384873338881578129653462037516632078000463114687735386092305589152260599789232279872838879908968221018082321395058460542026948833751980868986244314
6696933565287383066897019486228825009533582375261486765783306374035464931727560515089544569855843691150192884221004142224314186812688582384343828369451213
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.225779, 1.831431, -0.133805 ], [ 2.268327, 0.166573, 0.080427 ], [ -0.042382, -0.423678, 0.03276 ], [ 1.383372, -0.720797, -0.039702 ], [ -0.513247, 0.849734, -0.021972 ], [ -1.054719, -1.529653, -0.091331 ], [ -...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1220/MD_7008583423868777411511220.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.325369926035127, -1.520432231909107, -0.5238732328495539], "electronic-spatial-extent": 1634.1105, "isotropic-polarizability": [153.361689, -2.06380067, 101.653632, 153.361689, -2.06380067, 101.653632], "mulliken-charges": [[-0.500361], [-0.41984], [-0.139662],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000356585312119736920681
10003565853121197369206815170649957027981564502435859208995975419089247372455819734991539920199763331039143844810798555041725233191688449878127579652929154
2025-04-16T17:07:20
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.268757
[ [ -0.8138408699055673, 2.677860674568534, -0.10399944844003654 ], [ 1.1436006568157897, 1.5161233492861153, 0.40655073594925983 ], [ 1.4986702858758665, 2.384407546095747, -0.982396927455805 ], [ -0.02208387831564293, -0.7168797664698158, 0.902344996149925...
[]
null
null
null
null
null
null
7.850142
2.910175
null
CO_1160788723392689070240118
11607887233926890702401183165141504577696305802849160895990615766323801579846534160876588029441896736678155865247691306944425653836630771309637285039464403
5628273907951750872453625303558003144886652923860112022495952841732420207231268567539613420171420406978552396571927391988734697149175753008562675391372061
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.784378, 2.274318, -0.042811 ], [ -2.387878, -0.675621, -0.084966 ], [ -0.050122, -0.093899, 0.085762 ], [ -1.493619, 0.251914, 0.057229 ], [ 0.999724, 0.988539, -0.014896 ], [ 0.399545, -1.439709, -0.000535 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/3966/MD_8482639857686943436973966.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.6065086190681951, 1.24402529547823, 0.20802650255445698], "electronic-spatial-extent": 1672.3022, "isotropic-polarizability": [170.299775, 2.0968901, 109.245591, 170.299775, 2.0968901, 109.245591], "mulliken-charges": [[-0.544326], [-0.254143], [-0.103108], [-0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000461613362055231888283
10004616133620552318882831192080619869751748556903272109167304999152773142530372545599064056264376375865163010918901370738788957725473423167853197305057845
2025-04-16T16:08:05
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.22777
[ [ 1.5282227062697886, -1.6238650906088898, 1.6333470640082581 ], [ -0.1425449725725022, -1.0515444479417062, 0.6393258166916053 ], [ 2.0856516704720627, -0.13368705746741902, 0.8032375353308956 ], [ -0.4830591206897559, 0.008361897775923988, -1.47250606596...
[]
null
null
null
null
null
null
4.834675
2.423388
null
CO_1207130963354750921170517
12071309633547509211705170195939163132354439484015319900572861720414352977090452702974293190984192686516539920887948053065642750680490705846593455719243439
6708660563617377879644053046546225015641578046584018184700394915519510882081768968398000448356861146752639134638060577239655635474130951282729322598126313
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.372508, 1.89033, -0.121292 ], [ 2.199859, 0.096854, 0.012713 ], [ -0.114581, -0.44546, -0.089548 ], [ 1.286198, -0.801728, -0.036398 ], [ -0.474779, 0.865868, -0.02488 ], [ -1.029651, -1.461594, -0.040709 ], [ -1...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5837/MD_4181030917097027892385837.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.4329311313321302, -2.3155438171974687, 0.3079784815596167], "electronic-spatial-extent": 1590.2216, "isotropic-polarizability": [157.088126, 0.088334892, 107.302217, 157.088126, 0.088334892, 107.302217], "mulliken-charges": [[-0.527968], [-0.470328], [-0.056167...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000412562530720477231289
10004125625307204772312899066132128081065672495258338467358808362966137910191027819037529067530967441989889577821577234981301122399013624442048154724357461
2025-04-16T18:33:38
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.271522
[ [ 1.6552910742816749, 0.06011353619825114, -0.08333456226602202 ], [ -0.3805027813442169, -0.2671037890899915, 0.1449572849243077 ], [ 4.280222802035688, 1.6005120640762678, -0.5638599630864372 ], [ -5.134598459019867, 0.6048540007110492, 0.870002773956410...
[]
null
null
null
null
null
null
5.32551
2.543551
null
CO_1094917177298283738546899
10949171772982837385468995198325331581375185782713929729614200019479661927868419482117155749584567120891630006643608410951064926525535050378217818906829129
9352634778743521975495833387749123140830348727961186441727227366361080082134591203546228389519896923099048574318499757138445430582160216155142111355163542
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.26041, 1.923409, 0.01872 ], [ -2.252453, 0.206789, -0.078877 ], [ 0.022327, -0.420427, 0.063225 ], [ -1.305905, -0.655299, 0.03003 ], [ 0.564025, 0.859251, 0.027952 ], [ 0.917578, -1.474061, 0.078757 ], [ 1.9188...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8886/MD_7335955321757537908028886.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.8954462369417684, -0.24000221869201638, 0.1714171941641461], "electronic-spatial-extent": 1603.1675, "isotropic-polarizability": [161.958519, -7.36493103, 106.627586, 161.958519, -7.36493103, 106.627586], "mulliken-charges": [[-0.47897], [-0.292503], [-0.007511...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000401003566147539034516
10004010035661475390345167718412623937839297698558035724726974941294195243647025025540884948466532295617026602471502905921788219425539087543915159003204609
2025-04-16T21:43:25
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.608831
[ [ 1.249996939563253, 0.7859701056090423, 0.37868115436044497 ], [ 3.5311508629853043, 0.37166445804946024, -0.18257366359538238 ], [ -2.0594842623883096, 3.466247514827776, 0.9183468772000043 ], [ -2.6128399812373435, -4.757798684093586, -0.639407320679446...
[]
null
null
null
null
null
null
5.465567
2.726008
null
CO_1270342915681254432653824
12703429156812544326538245757584907059800008747363250184538800653598463334460830623250501514448968309099738781825643687440429861187170117828368565747776190
5497751747018008093785009600481648621518205375261810585446829779934293967561864692921016097317336020200161459247492414776327094323036229261401290545072488
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.515618, 2.258961, 0.02148 ], [ -2.430055, -0.607782, -0.05552 ], [ -0.011541, -0.128946, -0.056079 ], [ -1.446925, 0.288574, -0.014075 ], [ 0.904975, 0.971991, 0.041228 ], [ 0.389655, -1.450631, -0.043845 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5395/MD_7252960537664893090085395.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [2.297918176041481, 1.7989936430877156, 0.5281293190656534], "electronic-spatial-extent": 1690.2297, "isotropic-polarizability": [167.995679, 2.24053719, 108.45698, 167.995679, 2.24053719, 108.45698], "mulliken-charges": [[-0.542933], [-0.252701], [-0.123178], [-0.0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000420482707706801758231
10004204827077068017582315490506222873187522206600061710234248289437663411206235101988579268510909871287987724409151608479244021210074876301001559682335721
2025-04-16T20:37:32
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.357924
[ [ -0.5875398797456882, -0.3414415966501912, -0.209974121599922 ], [ -3.56267501139802, -3.042436188292551, -0.25946889660119715 ], [ -1.3348417167307967, 4.069959379845485, -0.36053970364090165 ], [ 1.8561288302439203, 2.7672056031505536, 0.496511032495 ...
[]
null
null
null
null
null
null
11.742334
3.162377
null
CO_1042650135397826297531667
10426501353978262975316678186305806159435518500049464795150170588568854800541602564773716163771092016896488207009115338809754875517962332884383920766206933
6679910478394668905810605902927242135091326372515321089010685532524916793082012890185458665971104322385222317151067257182588914688863853585781358692043674
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.630811, 2.295681, 0.013605 ], [ -2.387811, -0.601249, -0.032575 ], [ -0.00795, -0.134464, 0.008941 ], [ -1.438839, 0.158275, 0.035809 ], [ 0.921604, 0.975423, -0.035478 ], [ 0.405676, -1.40013, -0.009635 ], [ 2.2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0392/MD_1194051589400650660970392.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.9042285412906997, 0.575625877538571, -0.0048699397605673185], "electronic-spatial-extent": 1677.1608, "isotropic-polarizability": [155.772725, -6.20390833, 106.955442, 155.772725, -6.20390833, 106.955442], "mulliken-charges": [[-0.544744], [-0.270725], [-0.04883...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000408307504650245293329
10004083075046502452933290411122620343193548014550346225363540076657527995836405987885220223585366025896915678560960448408615449049090303896874618922851885
2025-04-17T18:48:22
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.586268
[ [ -2.4758238072545713, -1.228106562513381, 0.6116252080390975 ], [ -3.1820494855623345, -2.946934700437162, 0.08020948854168125 ], [ 1.3848056153163468, 0.27309106689460694, -1.0710246723668955 ], [ 3.002123236042676, -3.343022226964348, 0.3610960904853452...
[]
null
null
null
null
null
null
6.945005
3.460586
null
CO_1277776458417634741309198
12777764584176347413091981430588967025057064884373824900425302697329993352557122031611471675145488619585535960781605364102200521398292919780531095044868840
10527276998267471013141116811029399173828020893679565389955137179653862646844839203234797678710898711551841266268138973278721055039557557290194885371092008
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.487513, 2.241372, -0.027754 ], [ -2.343849, -0.529095, -0.017248 ], [ -0.040119, -0.116336, 0.126472 ], [ -1.447707, 0.302816, 0.05946 ], [ 0.936821, 0.980378, 0.028182 ], [ 0.37057, -1.474335, 0.018388 ], [ 2.30...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9467/MD_1433126969465702888449467.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.4619651500902322, 1.8206321886993875, -0.2780303332231909], "electronic-spatial-extent": 1659.9039, "isotropic-polarizability": [147.252091, -0.0798022292, 103.092342, 147.252091, -0.0798022292, 103.092342], "mulliken-charges": [[-0.587529], [-0.321931], [-0.1239...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000554810496443687307468
10005548104964436873074680691635503162469694330979472445346819240809424684825828369738774301607719556655167634589442378645764778114059109902621685278705559
2025-04-16T16:07:11
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.286564
[ [ 5.415626214557616, -3.9389661705869266, 2.2860969731628855 ], [ -3.8328566173260263, -3.426476345553229, -0.871093281887105 ], [ -0.10357362224236213, 2.9214792309727553, -0.9804169204830416 ], [ 3.9020142165385, -1.6980410729011168, 0.5976061107537967 ...
[]
null
null
null
null
null
null
7.076065
3.011717
null
CO_6712847380149245296287219
671284738014924529628721934123944737167691574960675096008582233802279116306095624361887456877783438248956061411902221955596874432445356918080205561051826
2322526629879584587853106009587038385199628482475954605263231021874527579935775068404231074555524080704983211862471653806548218867311525109616243015659381
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.937981, 2.42799, -0.170424 ], [ -2.072433, -0.493161, 0.113809 ], [ 0.212253, -0.012243, -0.041404 ], [ -1.214876, 0.359953, -0.029123 ], [ 1.226585, 0.967211, -0.090919 ], [ 0.598382, -1.30756, -0.131434 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0421/MD_1258801192972794763670421.json
null
{"conformation-identifier": "cis_1-cis_2", "dipole-moment": [-1.2116593193198282, 0.11520597692092621, -0.33223522100500724], "electronic-spatial-extent": 1672.8456, "isotropic-polarizability": [145.537191, -1.30739431, 102.428767, 145.537191, -1.30739431, 102.428767], "mulliken-charges": [[-0.639644], [-0.273865], [-0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000501286048458339981853
10005012860484583399818532477469644292986652649040485519805759870745089065877542859845315182534516230998843792786863512441968592734476536683210234712418142
2025-04-16T21:29:37
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.817664
[ [ -0.3439726425716658, 1.1497755737697004, 0.24754967114396448 ], [ -1.9921944157602984, 1.0758568046933612, -0.31624272333677966 ], [ -2.250053750012334, 0.7301716013576153, -0.8932040025255576 ], [ 3.017788302505777, 2.8957886083623556, 0.207843087994799...
[]
null
null
null
null
null
null
5.372401
2.318108
null
CO_3391918794462943256519002
3391918794462943256519002190656349053068290384736974401569788220396412592940478527031165918465723843160790202536061022068903362831883678562641827928568199
10860152393205727496698728457636101860676274017845351335034237348144719629522496745981299326494337663086894372751022497505567550250562213134870919535188515
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.192506, 1.96226, -0.084458 ], [ -2.272145, 0.156951, 0.045958 ], [ 0.080989, -0.39604, 0.043729 ], [ -1.396044, -0.719344, -0.04427 ], [ 0.633533, 0.937845, 0.004887 ], [ 0.86892, -1.516184, -0.01671 ], [ 1.9998...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2478/MD_9652755447947320350972478.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.0637578044378924, 0.1859638454108736, 0.3467366698014894], "electronic-spatial-extent": 1619.0207, "isotropic-polarizability": [154.036585, -4.24287073, 107.3307, 154.036585, -4.24287073, 107.3307], "mulliken-charges": [[-0.501323], [-0.248994], [-0.037993], [-...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000518657047106646685916
10005186570471066466859162779829145098303810690610485775914230624581752054049614133499594120890656429561330581144472967429508101589569705017852183487325378
2025-04-16T16:22:12
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.294981
[ [ -0.6635428369174194, -0.6300484003039925, 0.44486012991632023 ], [ 3.593929193920409, -1.117901343874825, 3.6692536882431948 ], [ 0.14601755667528563, 0.9491623265840579, 0.03299430551831982 ], [ -4.767448859098146, 2.0020813894172305, -2.788557333971632...
[]
null
null
null
null
null
null
5.874772
2.709558
null
CO_8139063812259807151166574
8139063812259807151166574060874890485117426179660331480244740704184808848923124935721565714417563216110148895801885326552078709505096058269257815631357835
6150291831301280557487707874545544705620501856107091468286130825576320606589406842005425768282543257423756470397877524645570455803596269763147897086068713
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.444476, 2.102188, -0.453462 ], [ -2.124746, 0.350014, -0.505694 ], [ 0.150622, -0.207455, 0.17907 ], [ -1.279997, -0.162173, 0.420645 ], [ 0.97817, 0.851735, -0.265829 ], [ 0.7554, -1.382927, 0.497445 ], [ 2.3376...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0844/MD_9597200988432884999840844.json
null
{"conformation-identifier": "cis_2-trans_2", "dipole-moment": [0.814262920977048, -0.020648466207457486, 0.0011466462115242864], "electronic-spatial-extent": 1671.4116, "isotropic-polarizability": [151.561685, -12.4677835, 101.672069, 151.561685, -12.4677835, 101.672069], "mulliken-charges": [[-0.586086], [-0.250002], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000567130872613494219560
10005671308726134942195609550269244709348292254192213977168827220658256589645032090917479372784319742726146276766034974807243228347042906880319161941020970
2025-04-16T21:38:17
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.161084
[ [ 0.7594197059155467, 0.9045062145126905, 0.08525291417164226 ], [ 1.556588408031911, 2.8599442343733075, -0.28081301695527217 ], [ 0.5397421874641145, -0.21071758195084295, 0.20867885096917443 ], [ -1.3252613729032008, -1.7006945547816135, -0.627702473850...
[]
null
null
null
null
null
null
7.164476
2.654425
null
CO_1159437822639401540919288
1159437822639401540919288102622141637939106124820584235026741111791987197353655776334199691362921257755592275946127134051068139901907134674497200731010
8759782406572629359333377005325778368378266818623193165841672752287490571503882856847337180164351979668351163118335543489890313176180621908870991106425634
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.658391, 2.257466, 0.01083 ], [ -2.361852, -0.63133, 0.060249 ], [ -0.028095, -0.011429, -0.033274 ], [ -1.467011, 0.332302, 0.050458 ], [ 1.012987, 0.958119, -0.029555 ], [ 0.352076, -1.363272, -0.057088 ], [ 2.3...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1248/MD_2685224142140945759321248.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.1775896677935083, 0.6509382736446128, -0.38340737615331827], "electronic-spatial-extent": 1683.906, "isotropic-polarizability": [169.433572, -2.12575887, 109.813836, 169.433572, -2.12575887, 109.813836], "mulliken-charges": [[-0.564281], [-0.291787], [-0.142473]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000514394066415087572207
10005143940664150875722074649558023328627502005608582016772330368952810642955400347544264775301339525314940981109220524885195660059714110055847102613174910
2025-04-16T18:57:08
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.736542
[ [ 4.896532458203724, 0.6128718333875119, 1.0892753949944278 ], [ -1.6092160214907538, -1.5336929351168365, 1.0714845399777881 ], [ 3.172237536711876, 4.600040696513576, -0.2966848001572509 ], [ -1.0156531255987784, 0.9884096591872226, -1.528368539272639 ...
[]
null
null
null
null
null
null
11.949375
3.813608
null
CO_5212579708099049170146264
5212579708099049170146264336310646693711801517256582760539640819924623727039072594757019394220056682391341345450778274811945827826424233526303534403540472
2438521266631426854219819963335221553040376667213318999378980299347401850892804160974261036503259403172027655817423836723725085916951449673969745113954998
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.477816, 2.239366, -0.038465 ], [ -2.331228, -0.512746, -0.121466 ], [ -0.051944, -0.1233, -0.018572 ], [ -1.413427, 0.330414, 0.063041 ], [ 1.05452, 0.965084, -0.058932 ], [ 0.388602, -1.368977, -0.002325 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9598/MD_4982307310285538816549598.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.559283676892967, 1.2279578196883816, 0.7634635335383676], "electronic-spatial-extent": 1661.4933, "isotropic-polarizability": [162.807055, 2.35249867, 110.544279, 162.807055, 2.35249867, 110.544279], "mulliken-charges": [[-0.564943], [-0.282125], [-0.079108], [0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000578764522057590561871
10005787645220575905618710590176875970339393858890864053772842566775791358312321221153142964829236934984734011226277931128996090775595842358715859862293189
2025-04-16T20:38:42
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.281222
[ [ -1.369645153668822, 2.326568819622495, 0.16580759909842047 ], [ 3.349125204436247, 0.8865275660805323, -0.3251671271839946 ], [ 1.9393400823756561, 5.846528645145406, -0.07160760394477592 ], [ -0.11554858922818784, -2.7390128852465367, 0.5367995592595598...
[]
null
null
null
null
null
null
6.378174
3.021693
null
CO_1546273146851300715974342
1546273146851300715974342920111596301489549484112746603504869676097625653140406006858204219116559913634831660730957169609361580930827619934844841555065068
8899498247714577582105585240979496081621916521250911878033591260160993911571870780447771104754109795743127529888284186142889177013615307870216460130975211
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.596618, 2.246992, -0.023495 ], [ -2.376732, -0.538754, 0.08609 ], [ -0.054455, -0.128232, 0.030363 ], [ -1.423625, 0.31177, -0.006428 ], [ 0.967574, 1.009356, 0.017129 ], [ 0.380512, -1.386956, 0.006728 ], [ 2.28...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1493/MD_1040015971079748215681493.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.0966876750629082, 1.243416368858501, 0.05427208880868261], "electronic-spatial-extent": 1651.1095, "isotropic-polarizability": [166.038211, -4.28595125, 112.098548, 166.038211, -4.28595125, 112.098548], "mulliken-charges": [[-0.498409], [-0.270379], [-0.109597],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000575811606986647125681
10005758116069866471256815605161111852497909370241994077034071662299296216682490505952916106092978011451851746288093884451446106164016390867807844007611877
2025-04-16T22:03:29
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.778388
[ [ -3.1944306869355077, -7.560870772725158, 0.9956705589292852 ], [ -4.511206594818127, 3.9211818975958033, -0.2624769851063966 ], [ 1.565816613494373, 2.8853753297744738, -0.8833397060034129 ], [ 2.5040103545096666, -4.1825696089012885, 0.35949994929758844...
[]
null
null
null
null
null
null
8.268163
3.622247
null
CO_5986249342442079133892380
5986249342442079133892380338192709541122926364713625720420009402007272823552999389167748595728853497564917484775608445753375748980030806828261713050401978
11383704665394185340827084271910064014829025876909361228245341941732540461925084256388444987535822643527281118899634025759846835285594321731712127093674753
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.194947, 2.013383, -0.033499 ], [ -2.293492, 0.1458, -0.071949 ], [ 0.03801, -0.445598, 0.015201 ], [ -1.404545, -0.657218, 0.055705 ], [ 0.60543, 0.886602, -0.025189 ], [ 0.951861, -1.513126, -0.109879 ], [ 1.99...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1888/MD_1311688209111019081171888.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [0.8766244846605494, 0.18134400376178736, -0.12218732658922807], "electronic-spatial-extent": 1658.619, "isotropic-polarizability": [155.055484, -6.17373838, 109.079599, 155.055484, -6.17373838, 109.079599], "mulliken-charges": [[-0.58405], [-0.254511], [-0.042728...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000505128542161522880041
10005051285421615228800414642100248724614168844661780858915111104533329327506508355618764502472869878223902314062678709791353749393732110440806906694413649
2025-04-16T20:03:53
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.449722
[ [ 2.7438592100655224, 2.8892819676068267, 0.8229155804761008 ], [ 2.25697135598605, 1.760486754437265, 0.6851597513759097 ], [ 1.373909637716562, -1.6604793558950737, 0.5278454334533718 ], [ -1.8436832998557375, -2.2903728214890564, -1.5619418573481152 ]...
[]
null
null
null
null
null
null
9.591679
3.101798
null
CO_1085085805997327556318806
10850858059973275563188063894007180067163939889118781013239869621033705243432573233923526020789808053793432678014284047560060689864216306569209378256157263
8455826167574637953175733233935149314541456659661841818646100628458240525699982297803120526369216147156658720583839731374478898216653457171523546111014748
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.718203, 2.212416, 0.021319 ], [ -2.383514, -0.606132, -0.091724 ], [ -0.068683, -0.053858, -0.03813 ], [ -1.446027, 0.30503, -0.00048 ], [ 0.897707, 0.950003, -0.007816 ], [ 0.404231, -1.417213, 0.032763 ], [ 2.2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7194/MD_8244593376279104236207194.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.8643312406273035, 1.5597477899499275, -0.2691656635233714], "electronic-spatial-extent": 1652.6006, "isotropic-polarizability": [164.730123, 0.466488358, 101.744814, 164.730123, 0.466488358, 101.744814], "mulliken-charges": [[-0.506602], [-0.272479], [-0.009229]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000505058604072243531569
10005050586040722435315694843586869540110288313176642524913664807598723852305204217774193246956304234635644525436863958171800080240169159518955816718976907
2025-04-16T16:59:46
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.70214
[ [ 0.46554208821901827, 3.2259784895024235, -0.3244173419179288 ], [ -2.8026531015697853, 0.9379373505525951, 0.8408701633774642 ], [ 1.7804019581893629, -0.6282574208765319, 0.08165403745426053 ], [ 1.7914247426244896, -2.939267360619455, -0.35940852084939...
[]
null
null
null
null
null
null
6.132352
2.932508
null
CO_3162237408852060635187878
3162237408852060635187878749529774067033654076479670402904985367379770456968359453939194102223956097535027034868688954187470846857091576117088133638286048
11394604353300199217195655685173051634571979348172622680356918619789237629494551879575435259795042864356356498785535155711757521037328168200561580974005537
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.191555, 1.902943, -0.098609 ], [ -2.309788, 0.208182, 0.018216 ], [ 0.038808, -0.380192, 0.061336 ], [ -1.394799, -0.615934, -0.019421 ], [ 0.658549, 0.917481, 0.050914 ], [ 0.891612, -1.533665, 0.061297 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4183/MD_5506032456538183110174183.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.6391977607198231, 0.41172127443255474, -0.5383388557049539], "electronic-spatial-extent": 1612.9711, "isotropic-polarizability": [147.996471, -1.14794124, 104.851955, 147.996471, -1.14794124, 104.851955], "mulliken-charges": [[-0.494796], [-0.264174], [-0.05452...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000636118321885286613958
10006361183218852866139588856399702238667706936228373338674710884103269249950403128102018133416406073512744623981166357812562214201877214184170321509612340
2025-04-16T21:22:40
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.315555
[ [ 2.6142859699680048, 2.872148132434129, 1.1198895269574094 ], [ 5.338976110580217, 2.281930293900555, -1.0934676824497835 ], [ -1.8587386547832956, -0.501882942335895, -0.17200077088872467 ], [ -2.4680341343219903, -0.1398680422261028, 0.271200688597432 ...
[]
null
null
null
null
null
null
5.908261
3.092184
null
CO_4984854076652394706241464
49848540766523947062414647740044355951638466476301778516829461500638677993304745991506240792594455133459204239475399179902409030642866894958409403512637
2706954874863449399222099586135709581162971738131032878657572358672523199079043878345136205144948778375181638767548101017430022833690851554762673062582575
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.540098, 2.258377, 0.005176 ], [ -2.425787, -0.648239, 0.11117 ], [ 0.011152, -0.021665, -0.05585 ], [ -1.449067, 0.250485, -0.041897 ], [ 0.95634, 1.008484, -0.020281 ], [ 0.423551, -1.364573, -0.063331 ], [ 2.27...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6556/MD_1328233904879515375436556.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [2.0672097653966395, 2.044896784688509, 0.433500177922375], "electronic-spatial-extent": 1663.8446, "isotropic-polarizability": [154.443666, 0.509534804, 107.601583, 154.443666, 0.509534804, 107.601583], "mulliken-charges": [[-0.528096], [-0.270384], [-0.117289], [-...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000610785521069507685309
10006107855210695076853095813656823247540844265433250296154091084724808681031107362660047077709243355777011409150376207370965159587823973146837972311799198
2025-04-16T21:56:50
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.408583
[ [ -1.8688149645179764, 3.0979850383730194, 0.3837781103698021 ], [ 0.40843751470123046, -0.7125524446472228, 0.14929406840858078 ], [ -2.485705433015771, 1.3481423962153838, -0.6879519700129969 ], [ -1.0204696256146422, -0.1548209643815601, 0.6646352474648...
[]
null
null
null
null
null
null
4.039715
2.370534
null
CO_9622002688427717795078131
9622002688427717795078131443012854749478958851972134189614315949613286866099193644308232359754098937007545642094596749000897741554391895249286976704134611
9922525336051015757796612971580366950187179727725172852038619760745611892469266341806703278877565405741197823819078817957873895439901061300443596080417966
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.682919, 2.294498, 0.036972 ], [ -2.353702, -0.592521, 0.078383 ], [ 0.02457, -0.0233, 0.103622 ], [ -1.423354, 0.275195, -0.027336 ], [ 0.978699, 1.023105, 0.000319 ], [ 0.356435, -1.347196, 0.138386 ], [ 2.29584...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5177/MD_8826126639287001893315177.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.9976075540756932, 1.1341041354243449, 0.37724267849426835], "electronic-spatial-extent": 1663.9492, "isotropic-polarizability": [161.859817, 1.19801324, 107.667086, 161.859817, 1.19801324, 107.667086], "mulliken-charges": [[-0.556005], [-0.264372], [-0.13769], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000619913131502507532588
10006199131315025075325884149396803764024200990420680817798465609908956602092946053347473979257682048094491345766084294377623868908042272112345983723132558
2025-04-16T22:03:29
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.450146
[ [ 1.7590243106428127, -1.3062340226867928, 0.3334746718273329 ], [ -1.6883271345243651, 1.9090067663606882, 0.19304849440625876 ], [ -0.09665642764524049, 0.013933068154916795, -0.7492897629573213 ], [ 0.6737830802251209, -2.463663772223168, 0.257203754226...
[]
null
null
null
null
null
null
8.54121
2.694449
null
CO_9591233065594452058109755
9591233065594452058109755141552436276043936531622156587137196577099396348757902112178140228839086485691582799922725173681579645902934834749964936513140219
6591831346361008983875495430488440205465672350402844248413574029101162628180178329631495546990661922962983551552445679215456984426981550470731594571910171
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.320928, 1.898068, -0.016334 ], [ 2.27839, 0.083526, -0.014356 ], [ -0.107351, -0.501398, 0.076521 ], [ 1.328181, -0.76231, 0.044085 ], [ -0.57009, 0.867675, 0.017888 ], [ -1.058578, -1.56919, 0.006655 ], [ -1.892...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8847/MD_1117490137487426312428847.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.8239741300866736, -2.2423671351955874, 0.1861532089571207], "electronic-spatial-extent": 1623.8514, "isotropic-polarizability": [165.812697, 1.6369034, 107.067503, 165.812697, 1.6369034, 107.067503], "mulliken-charges": [[-0.588549], [-0.421957], [-0.161786], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000688213563342910959852
1000688213563342910959852590522306391979682508019378016809544793394574832007983484712289139806121659476667329352889134157825213804673169927867088310739468
2025-04-16T16:49:28
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.904799
[ [ -2.5674213312254723, 1.1943811379419835, -0.1290377306152598 ], [ -0.8719111499796073, 0.5982587597214194, 0.7133793630248103 ], [ -1.4054429906805854, -4.060623342293116, 0.8719494594249965 ], [ 2.1631577977211296, -2.064062472511646, -0.969367962212071...
[]
null
null
null
null
null
null
4.408094
2.448276
null
CO_3754572495634584926896088
3754572495634584926896088978098465192955722413021613654841267781175661866586899038729131631043728091328144377225795794007232502378500128767914433451594271
7537266097550196346280183511552445781243653525216843783664284726893908320801993480785570952610214822312342012845959418543848876138181543749914183894606783
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.298846, 1.870288, -0.0034 ], [ -2.278873, 0.184484, 0.058575 ], [ 0.085911, -0.352978, -0.047294 ], [ -1.387758, -0.66183, -0.058234 ], [ 0.548349, 0.918275, 0.009392 ], [ 0.920724, -1.532955, 0.056154 ], [ 1.97...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6109/MD_1965254598908407066826109.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.062655987087919, 0.7541655186437232, -0.32645912868871213], "electronic-spatial-extent": 1616.0654, "isotropic-polarizability": [151.050221, -5.76697556, 106.420381, 151.050221, -5.76697556, 106.420381], "mulliken-charges": [[-0.484236], [-0.246663], [-0.10056]...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000621836870652021432259
10006218368706520214322593174543456075039582302903181295056436113819044620057865633738522324229156823203937587183140082297196768304541469644100834896831008
2025-04-16T18:44:20
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.04344
[ [ 5.004525756314209, 0.716432137312618, 0.25614476802705594 ], [ -2.4108126784292097, 0.6611511448174274, -0.6326249547612649 ], [ 1.842455135032014, 0.3438792086625758, -0.19990629650750869 ], [ -0.8863627069101734, 1.345930372843163, 1.0750492210157285 ...
[]
null
null
null
null
null
null
6.671457
2.725509
null
CO_3695155460150582932018998
3695155460150582932018998279608019198369927259635366030641152563335679492608776404445197076719426486936248069028030711396064399027008118155850613794778403
4264159763773695574349980596866298465226395884387901286472146471090320934297997091352303736319682047462224452406485013026055193764505530608920588893371512
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.287716, 1.917229, -0.012921 ], [ 2.238772, 0.103934, 0.048705 ], [ -0.134586, -0.486593, -0.00915 ], [ 1.320366, -0.7905, -0.075565 ], [ -0.499996, 0.922909, -0.004595 ], [ -1.085501, -1.537875, 0.009819 ], [ -1....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7019/MD_1397508769688670447427019.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.1205485600996365, -2.305748163586915, -0.15079992018910607], "electronic-spatial-extent": 1595.7407, "isotropic-polarizability": [163.569779, 2.28833514, 104.805363, 163.569779, 2.28833514, 104.805363], "mulliken-charges": [[-0.51715], [-0.43927], [-0.167094], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000605799915673191562576
10006057999156731915625764524132017039879302179574456334846341963305668743640252802248035420949349842002400759684056253900319946806250748243098261056785486
2025-04-16T18:05:53
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.149258
[ [ -3.1952018123624284, 2.2159792209781894, -0.8137463561329159 ], [ 2.0414627279461457, 2.6053964302871977, 0.20521845389801147 ], [ -2.9762235827000523, 3.704356195965627, 0.9697369155955173 ], [ -3.6680428526585263, 0.04335384803850838, -1.04533579810702...
[]
null
null
null
null
null
null
4.849799
3.053792
null
CO_2016023974274292795817603
2016023974274292795817603130594863625164530488769793981793925595786687860888080651051612887690395172516027113005535452013179267260368210123339448855449638
8078537951799476753814719736170668974130256300236488038662362527729170377819722873246559435826492776532304225999945494945372510017695066761054697283636264
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.724522, 2.301912, -0.042166 ], [ -2.429189, -0.611938, -0.032022 ], [ 0.006919, -0.098612, -0.05297 ], [ -1.433017, 0.24993, 0.105627 ], [ 0.884405, 0.963563, -0.056018 ], [ 0.434421, -1.37696, -0.00914 ], [ 2.33...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1334/MD_5486176668028193189331334.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.9690384388582466, 1.8256618000660854, -0.07350724474493557], "electronic-spatial-extent": 1715.0284, "isotropic-polarizability": [158.85548, -2.87762769, 112.398062, 158.85548, -2.87762769, 112.398062], "mulliken-charges": [[-0.563754], [-0.28976], [-0.033301], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000655944502002205917966
10006559445020022059179661054872122813553357733513088735228705660099829209366773835172507746437008581884424561446797246174388722545146144802144708125923076
2025-04-16T16:31:33
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.237148
[ [ -0.4722699981604655, -2.8262111479128325, -0.029405661793733325 ], [ 1.656686772223624, 1.872245433941869, 0.5688476471878052 ], [ -5.311630159974486, -0.9432393263723771, -0.7561120324051968 ], [ -0.7005961438743852, -2.331798238895372, 0.65598420336488...
[]
null
null
null
null
null
null
5.44746
2.183591
null
CO_7564339826673963044527823
7564339826673963044527823593838362456629393131869940748144252332295020294299864618591518417104093055218048714254401579530062101795079715004794389749900136
5449415516114464373005188229375616059463392132182405228911139075443598737797374833530744097023493243713592943033290074519052768980624582867467209783295483
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.731827, 2.410997, -0.033616 ], [ -2.306371, -0.605205, -0.112471 ], [ 0.042853, -0.003405, -0.026382 ], [ -1.449947, 0.368047, 0.035204 ], [ 0.947963, 0.966896, -0.026894 ], [ 0.326396, -1.402066, -0.103956 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0182/MD_9864888330094989389940182.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.333111120148438, 0.30201499123096864, 0.5906732175990647], "electronic-spatial-extent": 1663.8339, "isotropic-polarizability": [149.556896, 1.13908764, 105.167536, 149.556896, 1.13908764, 105.167536], "mulliken-charges": [[-0.607475], [-0.282471], [-0.058886], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000605287257311353462106
10006052872573113534621063081738228398304263417761939124323061330552729000416437095473564186760963876938771942067744782269343945001093089312794131531710603
2025-04-16T18:05:23
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.816832
[ [ 1.2722306103814713, 3.6073156454250084, 0.7893820116640953 ], [ 1.4976462666873036, 1.86114988727154, 1.1161063535255655 ], [ 1.091131166235567, 1.4656215243808122, 0.867663326683956 ], [ -2.5071545572456646, -1.4965436745691376, -2.0888966090517083 ],...
[]
null
null
null
null
null
null
4.58761
2.508356
null
CO_2941246374018232448585988
2941246374018232448585988594382617410221637287877209233500671083912252473386370619267213968744847857653924642932328386385823914365602210497676471515926656
5023552660361222750470497132072140576065875446209093503399034800175904526113421585137910884070684088227668660480405952521374963158420476398215509324886704
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.200112, 1.965312, 0.009691 ], [ -2.361946, 0.117078, 0.005918 ], [ 0.017597, -0.341563, 0.013462 ], [ -1.374326, -0.670451, -0.009158 ], [ 0.635713, 0.946147, 0.054188 ], [ 0.868064, -1.402474, 0.035004 ], [ 2.0...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5803/MD_6762624835853045293825803.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.6357114709096916, 0.8045564039346262, 0.19970903667742673], "electronic-spatial-extent": 1647.8004, "isotropic-polarizability": [163.712628, 1.57031373, 110.692451, 163.712628, 1.57031373, 110.692451], "mulliken-charges": [[-0.487583], [-0.239249], [-0.014104],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000675870440782937926451
1000675870440782937926451872763353455051899993938250900663610619065476540437707225411897024909309026727962333404242093986017594276138640014825773767042208
2025-04-16T21:09:01
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.346772
[ [ 3.0352008967435133, 1.2279444287129622, 1.3404294964398036 ], [ 4.574611709417457, -5.408263241997973, 1.617267124249319 ], [ -3.3249150233463216, -1.0778433422695666, 0.42690580412532864 ], [ -1.2037215463706725, 4.912314972684635, -1.7116583066753892 ...
[]
null
null
null
null
null
null
7.265806
3.547551
null
CO_4692503473532839806352126
469250347353283980635212624458269010044720292830972612310890021144298508038988218056307001188924883464830667406879467792042777069468912354781855901622475
4079909602364166054818011196211700615247700932508657916619587867776332473258503240573616539208282658246136596581147442963316738774787508473649390030204668
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.264968, 1.991339, 0.028724 ], [ -2.348673, 0.21362, -0.119983 ], [ 0.105049, -0.389165, 0.020519 ], [ -1.421584, -0.792687, 0.091066 ], [ 0.665318, 0.90859, -0.026917 ], [ 0.926332, -1.474381, 0.049936 ], [ 1.97...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7902/MD_5819305389114269353367902.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.7998936507129604, -0.3104852807360903, 0.9499265028086318], "electronic-spatial-extent": 1670.0511, "isotropic-polarizability": [171.621493, -1.95811566, 115.76914, 171.621493, -1.95811566, 115.76914], "mulliken-charges": [[-0.554887], [-0.197713], [0.013978], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000664859091921674217000
10006648590919216742170001695644261633858062663756159158132377869507359146874486565085102771418749594612119359932183307850631466197105282555591398498497328
2025-04-16T20:27:55
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.784657
[ [ 0.8748888480388672, 0.7956715998438016, 1.9880030024802067 ], [ 5.4536054273852885, -2.109108209640347, -3.544023607967169 ], [ 3.4040984872385405, -0.7580969244750231, 0.8855801143606736 ], [ -5.319623464321484, 2.01201942519399, 2.114581318123558 ], ...
[]
null
null
null
null
null
null
6.837416
2.417958
null
CO_1126641591756342604286610
11266415917563426042866100291670428745428317543934199395767427374940634324022755353462053196880606537427154099286662921434571345356183593580919957832044480
4378352568036308252862330793356487171255953537377403104467989449898586148083078566981195170779557098542140720104380884550538841968401486263586737801121562
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.359469, 2.078723, 0.467748 ], [ -2.18291, 0.503178, 0.497855 ], [ 0.099409, -0.153945, -0.204402 ], [ -1.290167, -0.088558, -0.342443 ], [ 0.94094, 0.868127, 0.235914 ], [ 0.782842, -1.366206, -0.47154 ], [ 2.351...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4860/MD_1026456435456896804434860.json
null
{"conformation-identifier": "cis_2-trans_2", "dipole-moment": [1.0083878606105279, -0.6264713722898609, 0.16774211930966118], "electronic-spatial-extent": 1658.8109, "isotropic-polarizability": [153.877063, -11.7484143, 95.372562, 153.877063, -11.7484143, 95.372562], "mulliken-charges": [[-0.550469], [-0.245637], [0.00...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000681815970095550843660
10006818159700955508436605576172702399851746814331432288460480109716485183307310733037683928988715383714612143612675275771896825562664414002227925932688439
2025-04-17T18:48:22
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.910833
[ [ 2.2638079721926694, 1.0450048456365206, 0.09130971462077597 ], [ -5.5168370439057695, -0.5254249964138193, 0.16486302701472516 ], [ 2.0989263818091044, -0.24618348947269134, 1.4384233093946825 ], [ 3.4387953262164417, 2.293934262936313, -0.88936200224065...
[]
null
null
null
null
null
null
6.301514
2.828289
null
CO_5616430224886775689085770
5616430224886775689085770942646259957073788455583161828355760504592626729709130558537942522159892883471440849905944785385223162329334226613396190194392646
2421292543594193087768198192468137147796308410067149522060905097580428423261770999822747900161386356264425469675759530777532902509685742299701218720187365
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.725787, 2.375824, -0.119763 ], [ -2.066599, -0.563448, 0.001379 ], [ 0.115836, 0.084394, -0.101593 ], [ -1.315464, 0.403322, 0.074509 ], [ 1.179605, 1.087442, -0.051401 ], [ 0.450171, -1.291645, -0.016078 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5657/MD_8263849697752594974915657.json
null
{"conformation-identifier": "cis_1-cis_2", "dipole-moment": [1.2417264494319193, 2.200788404544646, 0.11353861830567065], "electronic-spatial-extent": 1675.1341, "isotropic-polarizability": [148.749202, 1.640403, 108.188538, 148.749202, 1.640403, 108.188538], "mulliken-charges": [[-0.580802], [-0.333545], [-0.119408], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000699133482529840820404
10006991334825298408204044775981202304694015296849439007726093174449402325837130068225013239260598787625664956544576360733712701360693437064858292993534637
2025-04-16T20:58:52
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,963.771798
[ [ -4.71994231860153, 0.40491463980973486, 2.0251178616601666 ], [ -0.0751561384513711, 2.489978555972002, 0.8413966739967117 ], [ -2.738494705003334, 1.7879028961744807, -0.43769101857696857 ], [ 0.2678923980221899, 0.486273823089685, -0.036564540140289786...
[]
null
null
null
null
null
null
9.916756
3.516016
null
CO_9364699208881879322064251
9364699208881879322064251709017446951398345503679108866223011979208348797138276314111139989370998364354805470971304578342325844188692716028977976318934553
12283659133079668202810771160743192257684169641262010624160661308339899013945570481780580468995191092273214605526728088012438043759226202324085985442868978
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.794774, 2.365222, -0.082311 ], [ -2.336224, -0.683012, -0.073639 ], [ 0.000098, -0.047801, 0.076867 ], [ -1.465565, 0.252805, 0.115033 ], [ 0.973507, 0.978997, -0.038882 ], [ 0.312291, -1.372486, 0.064761 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9495/MD_5269537495008811549739495.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.6645589634750781, 0.8331554456955493, 0.2863888442670869], "electronic-spatial-extent": 1674.7308, "isotropic-polarizability": [159.738837, -0.927841539, 111.297745, 159.738837, -0.927841539, 111.297745], "mulliken-charges": [[-0.547506], [-0.269794], [-0.103747...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000637846149965273068686
10006378461499652730686865848919030696489113133778826259393777001083061324929410738373928267952594760467514694340525318904642181085604822639184417768860036
2025-04-16T21:09:01
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.020518
[ [ -0.843592807947959, -0.42012384958374177, 0.07541880240713983 ], [ -2.8468808163397608, -2.661487628985812, 2.2602621630560145 ], [ 0.9030251045052499, 2.2009261286219024, 1.6240530382906309 ], [ 5.322240847905789, 1.6560812772981781, -3.0010804477969764...
[]
null
null
null
null
null
null
6.330508
2.710931
null
CO_6198641991420333080348356
6198641991420333080348356044316460634731135579910409389166821847204944926209175610435136204346632178843537999374089691257786405452643812732010253870438546
8912655805928389086090002711581149119337615032784373516194985287937572993535096975988850859930023610370030405698965343510096613695841117832918005427984208
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.286918, 1.959955, 0.050273 ], [ 2.204888, 0.082525, -0.088048 ], [ -0.082867, -0.508914, -0.045997 ], [ 1.269578, -0.90709, 0.06524 ], [ -0.448602, 0.866095, 0.041185 ], [ -1.032048, -1.469755, 0.133044 ], [ -1.9...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/9078/MD_7374761116380719350129078.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.726960834201764, -1.7964085275652593, -0.130946540934855], "electronic-spatial-extent": 1595.2359, "isotropic-polarizability": [164.773385, 2.0184644, 103.90089, 164.773385, 2.0184644, 103.90089], "mulliken-charges": [[-0.508091], [-0.413698], [-0.071294], [0.0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000622921042677919314853
10006229210426779193148537312761343183358195266151202575355354498013395963296996425082727057355733635596128925616175544214078581035782712452624950760505334
2025-04-16T20:42:26
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.120284
[ [ 2.7807122794649786, -1.9306306227992152, 0.43475425248888955 ], [ -2.4877908552409482, -1.6557581924050506, 0.7147532580072355 ], [ 0.4196997717365953, -2.1455551474966033, 0.4480667590505768 ], [ 3.0380364127672017, 0.7763187993188464, -1.66974854475079...
[]
null
null
null
null
null
null
5.762452
2.603731
null
CO_9248625638350368977582085
9248625638350368977582085951821778840797916394831960631251989606361303108550625879481835399479828642805555790345039632259358502006242235294344147973179014
6955036723577295900207228757087734443761962981699564073914451016217424489764779816758283902277451639024450581038144022915031737927502043844773743100026774
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.30656, 1.920792, -0.020244 ], [ 2.20887, 0.096544, 0.043575 ], [ -0.090591, -0.516682, 0.035235 ], [ 1.301392, -0.882601, 0.108527 ], [ -0.437691, 0.829523, -0.010117 ], [ -1.048775, -1.584585, 0.034559 ], [ -1.8...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6789/MD_1179090045836085898166789.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.45809523168035, -2.1585932262410084, -0.272089390742953], "electronic-spatial-extent": 1609.9022, "isotropic-polarizability": [165.728008, 4.53661642, 109.994974, 165.728008, 4.53661642, 109.994974], "mulliken-charges": [[-0.521587], [-0.449635], [-0.093506], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000691452505718066774003
10006914525057180667740030547217061199440103471982421373823563470145399689372422904746454329816231053686121129376380921887416986565337792761612828542849959
2025-04-16T20:09:39
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.614098
[ [ -1.9761083567745121, -0.5669607655916858, 1.5055383723919857 ], [ -4.389947635655687, -4.776022410132086, 0.3476796599114011 ], [ 1.5323621318327145, 0.15205239989867286, 1.0088603724215783 ], [ 0.6433227002644392, 0.9235231260480057, -0.6233088175516683...
[]
null
null
null
null
null
null
6.496377
2.533246
null
CO_4786857141318856055684166
4786857141318856055684166129175657090989836609073850401150502200355789947457801459176527671079007793399862635273024259903596409716698381944473662308141047
2665688996670243035146289374783724280503208522152130120099262653556359466411867544982688417517486272647588942896307831401596477625483320727821175843257708
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.656294, 2.297687, 0.047426 ], [ -2.362736, -0.541213, 0.016183 ], [ -0.043993, -0.079002, -0.010657 ], [ -1.438746, 0.250864, -0.004623 ], [ 0.953798, 0.947316, 0.087044 ], [ 0.382059, -1.390875, 0.045906 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8640/MD_7164336841939816029028640.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.004052072795669, 0.1939224822713062, 0.9199874056375976], "electronic-spatial-extent": 1696.6079, "isotropic-polarizability": [155.65336, -4.52397964, 107.662055, 155.65336, -4.52397964, 107.662055], "mulliken-charges": [[-0.548463], [-0.283287], [-0.01947], [-0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000742537898130438981600
10007425378981304389816006113432840382005141549052885656939779431610315425662417726626308214268184152894587478097854121741203581099745307048114446880285875
2025-04-16T21:27:46
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.685402
[ [ -4.542553388496416, -7.212248237658515, 1.0712189449637817 ], [ 1.411352621152936, -2.169719614362433, 0.8596288846774789 ], [ 0.27276494809909296, 1.9659747114269333, 0.2116016816751052 ], [ -1.0553913333236675, -0.31498077421020954, -1.8492341585153629...
[]
null
null
null
null
null
null
8.750294
3.035429
null
CO_2039005297665572316429204
2039005297665572316429204025083996113415650802158849179817387807388974947746817859309271687413267794334504543523376794648592490427693600939638026303396164
4479705825880298341449040423118290950606837210771269172586064761665018212386716118805871323671006687772966808904979981095680242335462092960091177482246740
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.177667, 2.009714, -0.04102 ], [ -2.343501, 0.183164, 0.04314 ], [ 0.025727, -0.409388, -0.031283 ], [ -1.399602, -0.694758, -0.040892 ], [ 0.614153, 0.916593, -0.006141 ], [ 0.889555, -1.485708, -0.019616 ], [ 2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/2074/MD_2568996529686615744152074.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.852266596344966, 0.04997535165086547, -0.17962258241618584], "electronic-spatial-extent": 1653.6984, "isotropic-polarizability": [163.143037, -0.379136868, 109.815545, 163.143037, -0.379136868, 109.815545], "mulliken-charges": [[-0.529344], [-0.247924], [-0.005...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000717732903529353408598
10007177329035293534085985023449760347365792527164121334423111445127696726802059047335409030096249585348976900168665035317502060188395550134798883804661500
2025-04-16T18:36:02
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.513208
[ [ -3.8531939963085198, 0.6654457107786609, 0.8421204396931574 ], [ -0.7287026783817949, -1.1918269006649782, -0.2449840181664538 ], [ -0.8793961471216777, -3.0690255659184023, 1.2782493584955876 ], [ 1.58002643525343, -1.5160465247070396, -0.55606838753710...
[]
null
null
null
null
null
null
7.769897
3.501123
null
CO_8551050659412800422148971
8551050659412800422148971167454155240747388463923162309266757769394315321504727581940318192237156762297901804026512380048149465869088241206347733619094323
7792570462103457265884183605238105699987420336132137050035604413434677636058628722201611741361256284409332329538404079783283140654373049116739750387307968
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.322532, 1.916644, 0.020097 ], [ 2.224056, 0.080063, -0.088336 ], [ -0.10001, -0.397168, -0.038938 ], [ 1.268247, -0.768362, 0.056048 ], [ -0.577058, 0.870188, 0.087113 ], [ -0.988742, -1.515128, -0.001438 ], [ -1...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0777/MD_2612597968756003482390777.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [0.6065118725059095, -2.493974727397504, -0.2172143019088529], "electronic-spatial-extent": 1572.2723, "isotropic-polarizability": [156.127608, 2.90225027, 101.629608, 156.127608, 2.90225027, 101.629608], "mulliken-charges": [[-0.601152], [-0.407617], [-0.131548],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000719490227207638275993
10007194902272076382759937670506899055521218677841812982572297578492572392867445882277327516479251661416140253211020258649213152489341714349565394582816510
2025-04-16T19:05:49
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.446306
[ [ 2.1780728218077923, 6.218855213824169, 0.3774499556343348 ], [ 1.1843588728074428, 1.4398625104115297, -3.359572524437347 ], [ -0.9747221828593913, -0.8985614627635607, -0.15125535774628146 ], [ 0.0820606832182032, 0.5647735790813752, 1.9687144281261117 ...
[]
null
null
null
null
null
null
6.600048
2.806048
null
CO_8233576528532448588548274
8233576528532448588548274020688904350683991529607387590834831901585800384458935385296647430620599675443541850041052164067168932183892807670075548681805629
719201912752390612832968622581893476342104691485920456702553807212669495773863939296221224726350015545293182958658663713807693818829633494579031188090929
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.508304, 2.140953, 0.412821 ], [ -2.218971, -0.257054, 0.560597 ], [ 0.16453, -0.091818, -0.036072 ], [ -1.307432, 0.139263, -0.299323 ], [ 1.029794, 0.973599, 0.31678 ], [ 0.674508, -1.361177, -0.296412 ], [ 2.38...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5052/MD_1894516457697662068725052.json
null
{"conformation-identifier": "cis_1-trans_2", "dipole-moment": [1.5353937498411407, 1.9983812063137025, -1.3568214625219226], "electronic-spatial-extent": 1685.5012, "isotropic-polarizability": [142.481789, -3.61117801, 104.182316, 142.481789, -3.61117801, 104.182316], "mulliken-charges": [[-0.507674], [-0.215436], [-0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000755688965640833822014
10007556889656408338220140487674156297670277123556189305743322859723006905230894962682356593416542062217389558232142217485020154364676128783186598785542754
2025-04-16T17:23:25
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.196485
[ [ -2.624842973253689, 2.6952704920142567, 0.7394541085305883 ], [ -0.6268897479651027, 2.038956313198284, -0.11950479794021264 ], [ -1.476532825758753, 1.5737286709639022, -1.1038879544397768 ], [ 3.1857337229231333, -4.9619351661252455, 1.1584869359628922...
[]
null
null
null
null
null
null
7.827227
3.376308
null
CO_4566785854023036944865471
4566785854023036944865471855299603793845057569589846676560605833031000001528404012515612848337499386621275307727217607170754732310413480911264757405280016
10380346825858600623132929216819795093081915875566095728194838718515064224376933418078439957889792012907548628638179613223367637178835726585034166444786456
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.729636, 2.331908, -0.008411 ], [ -2.37546, -0.671053, 0.073089 ], [ -0.018305, -0.043709, -0.017004 ], [ -1.526459, 0.28623, -0.038896 ], [ 0.930599, 1.023205, -0.069301 ], [ 0.392061, -1.405247, -0.072511 ], [ 2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4933/MD_7472206368450103499324933.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.1902241110235618, 1.8082772081437612, 0.8319803014513383], "electronic-spatial-extent": 1708.9341, "isotropic-polarizability": [155.295774, -2.79172524, 108.376463, 155.295774, -2.79172524, 108.376463], "mulliken-charges": [[-0.559186], [-0.275101], [-0.146848],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000742054434915659236487
1000742054434915659236487819797799002300643852472131237271195811664963146790262855521493846524318670249097692362054800810770739794681461956541858351949664
2025-04-16T16:08:30
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.463922
[ [ 1.1683240302077067, 3.7445695436574904, 0.26220815050170615 ], [ -0.5846565926149309, -0.44805673174607885, 0.39854550168101244 ], [ 6.848456961990376, 0.5539279951144509, 0.011291567617743015 ], [ -2.7627419614088646, -2.7223819065388866, 0.043967776184...
[]
null
null
null
null
null
null
9.108855
3.115649
null
CO_1195658629125525318866167
11956586291255253188661674073157722007573851733907637451639039480169185275035119836052794875098390054818372033884378681734142628763109795722027079919116621
13101578782097905798489365591662875114755839879919263963342354322377368845085500299319411191061305284674014011892105502350386787888624972660084934141319430
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.15014, 1.965224, -0.012743 ], [ -2.342825, 0.190018, -0.065484 ], [ -0.049654, -0.383807, 0.072877 ], [ -1.409576, -0.656095, 0.086344 ], [ 0.621274, 0.898668, 0.053949 ], [ 0.980562, -1.474352, 0.062046 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1520/MD_8469973267613431637991520.json
null
{"conformation-identifier": "trans_2", "dipole-moment": [1.946634138220268, 0.5607514780265866, 0.15934913326385888], "electronic-spatial-extent": 1646.7822, "isotropic-polarizability": [168.625251, 2.24772318, 110.687964, 168.625251, 2.24772318, 110.687964], "mulliken-charges": [[-0.495281], [-0.256429], [-0.035532], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000743009749280719460382
10007430097492807194603826283206195524182482485838971491502106274490155112937160226262587780366262489458962914148118049149647596616634540174563789383187225
2025-04-16T21:52:07
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.353926
[ [ 0.8287535285768102, 1.819737633916257, 0.6292537749890955 ], [ 0.9195466570386879, 2.0044723101861073, 1.0772728657767516 ], [ -3.5653747731454297, -2.1016779255853826, -0.3117796986599827 ], [ 3.140744652920364, -0.9086982448576746, -0.6386270421232926 ...
[]
null
null
null
null
null
null
6.516971
2.845325
null
CO_2356140857552701213717915
2356140857552701213717915993244370025129282577122642116834401223901182270861948895616083996157439993551104127570645941095335747327476460050190399308380042
4238551515640493694282361831428075377417087784150448896505609159981850493361076155787522990155727455072058474416819915739102875473616574498671607664782232
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.433087, 2.016265, 0.646555 ], [ -2.11846, 0.547784, 0.362731 ], [ 0.222306, -0.190609, -0.127793 ], [ -1.335053, -0.141297, -0.293112 ], [ 1.002193, 0.813115, 0.403373 ], [ 0.7729, -1.447477, -0.488932 ], [ 2.373...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8374/MD_6961247293757482424538374.json
null
{"conformation-identifier": "cis_1-trans_2", "dipole-moment": [1.4959949825890249, 0.6014631827771141, -0.7824265561853443], "electronic-spatial-extent": 1673.9614, "isotropic-polarizability": [155.67991, -11.0792539, 100.50163, 155.67991, -11.0792539, 100.50163], "mulliken-charges": [[-0.559886], [-0.202298], [-0.0506...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000741676546772986063704
10007416765467729860637042080447452144534928488770643664395046416536885441223426545692033252729426374249440646121230797616072662590275056217399157587856829
2025-04-16T18:44:42
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.239264
[ [ 0.21461007871275076, -3.601821968112058, -0.2763748291403852 ], [ 3.96652279743126, -0.6058714892961699, -1.1936155660990933 ], [ 1.8567384389353139, -2.6014625387554395, -0.1263471734191582 ], [ -2.653063253389556, -0.38801729475696306, 1.02799910285102...
[]
null
null
null
null
null
null
6.692049
3.373988
null
CO_7287260430741977265305326
7287260430741977265305326138842439346797011832637862242919354558697781074298355464222151650570259930180803050747867098914089423219613717528812343037044493
8041644673196193431932292844431588530127007533197931083599157286361750550821954732492079942462770983548606781352054929295020088056296976321675952107784449
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.486623, 2.265881, 0.017093 ], [ -2.431083, -0.55467, 0.074933 ], [ -0.036807, -0.053262, -0.015582 ], [ -1.436913, 0.273474, -0.08371 ], [ 0.988464, 0.907505, -0.018039 ], [ 0.428618, -1.422928, -0.052604 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0159/MD_9959883126130567322190159.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.5660633784917266, 0.9519906260325852, -0.5579254886510943], "electronic-spatial-extent": 1673.4121, "isotropic-polarizability": [157.292013, 1.48476676, 104.76354, 157.292013, 1.48476676, 104.76354], "mulliken-charges": [[-0.589217], [-0.283894], [-0.076302], [-0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000728877819749577772603
10007288778197495777726039324309232099791502015909208031562566622556363712090272364106946714553666018573476934270074962958847754289326290516686484809994703
2025-04-17T18:06:06
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.800405
[ [ 2.441037596711453, 2.2327567525977305, -0.28147564180531837 ], [ -1.6937314916941735, 1.4639381713549615, 1.0917158352209018 ], [ 0.5740238960358067, 0.463763141556955, -0.6810454197852652 ], [ -0.6219532802497851, -0.07550272323247549, -0.18659687527028...
[]
null
null
null
null
null
null
7.587827
2.724768
null
CO_7367842564097673397640992
7367842564097673397640992006180987184574855419976147938221236538068571125242356327745638709178125727034696889122560874560918570893744286243565509022284632
8089414516891132133451333519220727988501297531212775720421143771309888869253275186447863585390131723221350375592622519160830589633543827920256503139166559
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.581872, 2.248931, -0.000074 ], [ -2.316912, -0.617758, -0.018412 ], [ -0.035409, -0.039897, -0.011349 ], [ -1.449654, 0.324765, -0.110962 ], [ 0.941167, 0.985398, -0.021634 ], [ 0.397994, -1.3836, -0.018078 ], [ ...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/7479/MD_1723826265693470155057479.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.7928606715298783, 1.533231863355616, -0.4310731286378771], "electronic-spatial-extent": 1653.9668, "isotropic-polarizability": [151.279113, 4.3043799, 102.832913, 151.279113, 4.3043799, 102.832913], "mulliken-charges": [[-0.518251], [-0.309804], [-0.123292], [0.0...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000787405876760774060150
10007874058767607740601505048614811090630394406712708157878808522701346468809359701692224677872909053925596468753720101426054739654425691300618290654701068
2025-04-16T21:14:40
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.393578
[ [ 5.274323599301358, 1.6753009974947213, 1.1569446851090521 ], [ -0.46661572970932663, 1.8769298306487336, 0.19883178084193637 ], [ -1.0607394347441395, -1.159684607496528, 0.09827123504598546 ], [ -0.6037745485263396, -1.6624116946049166, 0.37354048958789...
[]
null
null
null
null
null
null
11.391261
3.782188
null
CO_5380316674967885809192137
5380316674967885809192137226498730514311361491105567955619728020328079586675415702434611331728320565122182158488662475948959897396352904837530461518220609
10804792336888182905902924494590269921401850183003969008813972107194004918718788610138333022920493103270174586004294958858511519661460129042777539881879135
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.495142, 2.255415, -0.008895 ], [ -2.353672, -0.593944, -0.052291 ], [ -0.031236, -0.056033, 0.006839 ], [ -1.4593, 0.334384, 0.038593 ], [ 0.882116, 0.949071, -0.006964 ], [ 0.410812, -1.421913, 0.025705 ], [ 2.3...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/6707/MD_9817728956694376215986707.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.9425362377042932, 1.6500673614111785, 0.54382622067458], "electronic-spatial-extent": 1678.1983, "isotropic-polarizability": [154.933945, 2.48730133, 108.237389, 154.933945, 2.48730133, 108.237389], "mulliken-charges": [[-0.521826], [-0.289841], [-0.12051], [0.02...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000883704281541833821550
10008837042815418338215504561774413540195337234887094197859382185305553312572665744145820890131426877350975418358598341213653064741491629020892501180923658
2025-04-16T18:22:38
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.723947
[ [ -5.358038684917554, -0.5140121755447642, 1.6561277628533886 ], [ 3.994393098929116, 1.2438253136221007, 0.25405276377636304 ], [ 2.8527029778636455, -0.4116832760340657, -0.08228719745570538 ], [ -7.135124433532224, -1.6280007109383139, 0.168889015481639...
[]
null
null
null
null
null
null
7.320445
2.952102
null
CO_2501122252374301725683498
2501122252374301725683498466035601976313831098148100256175455721389557524784228134550436758161679472527026793749092985258272314184799212769279370649217932
1548177800456047196223401585788324104837792461114498241853808856475046103389282043266363862236996460310043710364898019150530734066447033600082824245955736
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.701063, 2.270554, 0.004312 ], [ -2.406524, -0.589527, -0.038546 ], [ -0.06119, -0.046121, 0.011976 ], [ -1.393806, 0.303533, -0.036456 ], [ 0.936281, 0.936496, 0.005334 ], [ 0.3839, -1.36716, 0.056211 ], [ 2.3225...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/8029/MD_5339847739132091423628029.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.7699398901964771, 0.33818080980098114, 0.6898645883638767], "electronic-spatial-extent": 1673.9373, "isotropic-polarizability": [172.017186, 1.39977755, 108.092857, 172.017186, 1.39977755, 108.092857], "mulliken-charges": [[-0.506922], [-0.284081], [0.004508], [...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000847770365641903699149
10008477703656419036991499162545358549325259551791990140909853680323975869246953617317195532647402379323488126251671241774891149015366439694618834305546766
2025-04-16T18:29:47
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.120544
[ [ -1.9713376224048178, 1.543558260080468, -0.07865427932510542 ], [ -1.7283091343037376, -3.2924428575709297, 0.31642393472678143 ], [ -2.0386689152247537, 2.464099008660448, -0.11128611064134737 ], [ 4.789395491897354, -2.2452078365699424, -0.082785991576...
[]
null
null
null
null
null
null
5.290191
2.28728
null
CO_9612980203100966660199665
9612980203100966660199665604455918953061907061663239101963099310783464807601143863835021962158135938883109644668518636220117035221419528017587487449366160
5401247797683449966766325978606859518408648965404154318962565467280356756128344463608193793344907507039389098460161157264564310392440327417832657006906244
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.671687, 2.28614, 0.031825 ], [ -2.323672, -0.585595, 0.055981 ], [ -0.01038, -0.050312, -0.021742 ], [ -1.484882, 0.299241, -0.055375 ], [ 0.948645, 0.997599, 0.001961 ], [ 0.387887, -1.336964, -0.090144 ], [ 2.2...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1776/MD_5718032165842430657691776.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-1.7000338967541877, 0.8819039397097322, -0.1885402559540452], "electronic-spatial-extent": 1638.3499, "isotropic-polarizability": [145.4607, -0.832135225, 103.156391, 145.4607, -0.832135225, 103.156391], "mulliken-charges": [[-0.526059], [-0.263711], [-0.070114], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1000874786246305983302165
10008747862463059833021657714661163977419032943385376910978544649674371959715929313665805372930408139411803941094502531161844895249381575183027538622301966
2025-04-16T18:14:52
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,964.803267
[ [ -0.8495611110071399, -1.577745197769137, 0.8065595555999886 ], [ -0.791992453268363, -1.943577929788884, 1.1164183312506335 ], [ -2.6286353512368414, -2.2745424330569275, -0.9837036137870578 ], [ 1.037765800276056, 3.1680837129681327, -0.3087595773893857...
[]
null
null
null
null
null
null
7.136352
3.181255
null
CO_1176033661167601805723585
11760336611676018057235857263076048251443803396286815999676981187207909706758213096254799770439699045018556439135720092158693958487113032221712143836537655
10640331892920489937521140951835794900627394129250640917183723192968480819804698048598832964485289931629272136699997181371997269322174347717248827219874475
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.177655, 2.119692, 0.505506 ], [ 2.174139, 0.293141, -0.115924 ], [ -0.189084, -0.200821, 0.298874 ], [ 1.223601, -0.584638, 0.107401 ], [ -0.733272, 1.097079, 0.348717 ], [ -1.191165, -1.291486, 0.117918 ], [ -2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0408/MD_1045469457050217995830408.json
null
{"conformation-identifier": "trans_1-trans_2", "dipole-moment": [-1.4907429885875507, -0.3958373103220395, -1.3052097552296469], "electronic-spatial-extent": 1671.8743, "isotropic-polarizability": [161.937301, -0.00609675156, 108.305073, 161.937301, -0.00609675156, 108.305073], "mulliken-charges": [[-0.515489], [-0.243...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1001642930249411447396223
10016429302494114473962233469167626591647462370200918173062852686152223827993283504447534937079337459411371476270720893302494767319701664784257861756505177
2025-04-16T20:48:50
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.289954
[ [ 0.850411734961002, -2.410864563302227, 0.32229088487742297 ], [ -2.37403725636202, 0.9896293907907533, 1.307819005284416 ], [ 3.0516668105925073, -0.4619147750945223, 0.8174484369535138 ], [ -2.4991590417494693, 0.8899139667867088, -1.2458405447157919 ...
[]
null
null
null
null
null
null
8.108726
3.126296
null
CO_1020422729805847932302574
1020422729805847932302574033438120360373962436826845417719366035786802955960847352901909556307245015477060837748766374877190502812622722100566688298833956
3624333528214363311346841236015317016345201690046874468791912399594779544508525701210046069594623068625668906271321647450307040997596790760223674156777814
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.265723, 1.999002, -0.04196 ], [ 2.218566, 0.028879, -0.020112 ], [ -0.107349, -0.445351, -0.050478 ], [ 1.325496, -0.867286, 0.021488 ], [ -0.532784, 0.876271, -0.009872 ], [ -1.004061, -1.456159, 0.011692 ], [ -...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/4033/MD_6768742277513012886074033.json
null
{"conformation-identifier": "trans_1", "dipole-moment": [1.0117151564446025, -2.3290194265816027, 0.3944158147573901], "electronic-spatial-extent": 1586.1052, "isotropic-polarizability": [165.222262, 0.300209252, 106.04149, 165.222262, 0.300209252, 106.04149], "mulliken-charges": [[-0.570923], [-0.378158], [-0.023411],...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1001635582367588579450358
10016355823675885794503589649119598987261438301003081726845256273175106109984831268784814263686931941097772127583507241956743387677593264981150413602537609
2025-04-16T18:09:14
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,966.094253
[ [ -1.0908573951117388, 0.13709814076928248, -0.3425805955969957 ], [ -1.261085801363917, 2.701090031012349, -0.8527350357021113 ], [ 0.9384079139549522, -2.9503557081993756, 0.19285509598463657 ], [ -0.11783543171858461, -1.6308906315166618, 0.482988569603...
[]
null
null
null
null
null
null
4.931968
2.396354
null
CO_1291378699158241258348728
12913786991582412583487280612458762688893360388167911183778125011057296955749493247745099209576252448373735342091305582330592235240587787156677266844134584
8228931415693340259555458128158576632559160095937102901825465179827845896518754827049473779368092345253800685848047660146327711130450321258396565155219507
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.607545, 2.267903, 0.060467 ], [ -2.342456, -0.658492, 0.01921 ], [ -0.036778, -0.011452, -0.020867 ], [ -1.469312, 0.304898, 0.001181 ], [ 0.964765, 0.925555, -0.044408 ], [ 0.438806, -1.387713, 0.04367 ], [ 2.30...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/0925/MD_1121715260468688379830925.json
null
{"conformation-identifier": "cis_2", "dipole-moment": [-0.8962635665810945, 0.8353197798846046, 0.06609521490481153], "electronic-spatial-extent": 1677.8049, "isotropic-polarizability": [158.483115, -4.20393698, 103.952309, 158.483115, -4.20393698, 103.952309], "mulliken-charges": [[-0.59107], [-0.281693], [-0.07567], ...
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1001659067065260086623437
10016590670652600866234376755779240675814986004466954635861375064051730897647970182190323630606590971732604745316257716204267279497621602146076760452744608
2025-04-16T21:12:08
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.48368
[ [ 2.8945837377383117, 0.866972368270944, 1.5262114346758215 ], [ -0.026301002632908625, 0.2535943359835522, 0.8887556845620241 ], [ 1.9920273968628166, -2.1510845117291506, -0.712262424147901 ], [ 1.7885376502602301, -2.5760421391457378, -0.490499277782995...
[]
null
null
null
null
null
null
5.203717
2.621051
null
CO_1300706750150792515269168
13007067501507925152691680502649616686211478652967710014898034251734111565997265090153871425478012113247698765742874587672406842206567087834008290468455449
9696644310517182986901603721550090252700209526699747586001056612201919198512132586343341919192129064053519866086478269813134625650235850875637270604736133
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.522299, 2.284342, -0.004789 ], [ -2.348963, -0.654882, -0.000715 ], [ -0.082845, -0.003895, 0.085692 ], [ -1.499522, 0.27519, 0.080621 ], [ 0.948538, 0.955877, -0.040832 ], [ 0.368852, -1.343, 0.01631 ], [ 2.3364...
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/5931/MD_1193251404324719342745931.json
null
{"conformation-identifier": "cis_1", "dipole-moment": [1.827373232849554, 1.4329851663574207, 0.6905743791779987], "electronic-spatial-extent": 1653.6558, "isotropic-polarizability": [152.243909, 2.17810204, 108.742303, 152.243909, 2.17810204, 108.742303], "mulliken-charges": [[-0.570868], [-0.256244], [-0.08571], [-0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}
PO_1001862663287864193441053
10018626632878641934410533246306898797050003346285299630261782439711446741236551792835485341860499288029881811517507727819919456867123026866426287831157750
2025-04-16T18:03:25
DS_jz8yny1m7xer_0
1
Gaussian 09
DFT-PBE0
-11,965.644819
[ [ -1.4296652045359086, 1.540846516989735, 0.4999044780253622 ], [ 1.2680307638811865, 0.24800470507986846, 1.123193549500481 ], [ 0.20003911972554914, -2.0606525719174926, 0.30447796979088787 ], [ 0.6322119326601032, -0.061425930379756515, -0.9320180013081...
[]
null
null
null
null
null
null
6.660367
2.712059
null
CO_8294902621605063077185841
8294902621605063077185841213437999889585614455453958399103460968043318570245526764162513201783150560800010959998686051952344216645868786872806665558455003
2803348637612121081965060956683142205002805854389981965976767242912272479167791280398657355582335413131062284187194690017850733736436486402419405796026833
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.472458, 1.943742, 0.792459 ], [ -2.000145, 0.482721, 0.439104 ], [ 0.271796, -0.170808, -0.248502 ], [ -1.236292, -0.046819, -0.425965 ], [ 1.076404, 0.881182, 0.293542 ], [ 0.917525, -1.490126, -0.439441 ], [ 2....
[ false, false, false ]
C8H9NO
C8H9NO
A9B8CD
[ "C", "H", "N", "O" ]
[ 0.42105263157894735, 0.47368421052631576, 0.05263157894736842, 0.05263157894736842 ]
[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
19
4
0
[ 0, 0, 0 ]
[ "ws22_sma_i" ]
null
data/MD/6151/MD_1328053828533783752466151.json
data/MD/1320/MD_1251713713168364736241320.json
null
{"conformation-identifier": "cis_2-trans_1", "dipole-moment": [-1.4589962610883764, -1.3108695549398877, -1.4181569402434995], "electronic-spatial-extent": 1645.2188, "isotropic-polarizability": [151.860562, -12.8646403, 95.6108741, 151.860562, -12.8646403, 95.6108741], "mulliken-charges": [[-0.570235], [-0.2966], [-0....
{"basis-set": "6-311G*", "input": {"Integral": "Grid=UltraFine", "SCF": "VeryTight"}, "hash": "1328053828533783752466151858047953172646130339264132668638221079979218335887074736637000313502836461884520749173598178212731509928431074724325188781693247", "id": "MD_1328053828533783752466151"}