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_4914137307255207123426078
4914137307255207123426078173215477339608378779206412833838744011385882006114816893085769792916306165759001438815015013639970707652879049081102784569838034
2025-04-16T20:35:19
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.443011
[ [ -4.04340536, -0.3245939, -5.23064151 ], [ 2.27758621, 5.51968418, 0.58033927 ], [ 2.61839498, 1.45162536, -0.86056103 ], [ -0.11369713, 1.33964599, -2.13372096 ], [ -0.82119402, -0.11746199, 0.73299957 ], [ 3.98001062, -0.2710...
[]
null
null
null
null
null
null
8.767324
3.228294
null
CO_2784324277620124736745067
278432427762012473674506729779609928707158631922414680801829250334555275976815841917446119850909723740708466323738395949309315848496496768002297950744339
8260328694940295370519541126618577124336674675262787804632502053903491482276091063668507677783748025951656048974542246413129210895037869237399032488728370
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.15110744, 0.41444938, -3.12418976 ], [ 0.33627282, 0.51647138, -1.90574125 ], [ 0.95736451, 1.72368063, -1.45557626 ], [ 1.14133323, 2.74553765, -2.42203059 ], [ 0.68754299, 2.56767861, -3.7795024 ], [ -0.19577484, 1.488358...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_10166", "xxMD-CASSCF_stilbene_train_state1_10166", "xxMD-CASSCF_stilbene_train_state0_10166", "xxMD-DFT_stilbene_train_10166" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4914069930225147958051783
4914069930225147958051783576001886922098668509392541980735096109876690350295865877636793304250058247208679297800676706893580338056143860974177046465347093
2025-04-16T16:46:49
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,563.174527
[ [ 2.44806846, -0.5315143, 0.14171418 ], [ -2.02616878, 0.55879351, 1.84787675 ], [ 0.36741137, -1.0662223, -1.91042252 ], [ -1.62943832, 3.74300014, 1.62289882 ], [ 1.1290306, -1.66618999, -0.57762911 ], [ 0.04004255, -0.7705293...
[]
null
null
null
null
null
null
8.994392
2.373006
null
CO_6898249526636889689351844
6898249526636889689351844443395291044398206243129196529997028554691439801465512384933095002307137860447655713393120257066963715455969246871124927406596966
3322239549037835969275861276405820070167684154341356209472172400776845689167121661878545759040085725400339987712216586415237605915741943029632297116554332
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.04658676, 3.26278684, -2.14020073 ], [ -4.09545792, 2.39896528, -2.80856534 ], [ -2.9604874, 2.02352575, -2.07000966 ], [ -2.64104161, 2.55525795, -0.85125399 ], [ -3.54541162, 3.53211984, -0.24316497 ], [ -4.73581896, 3.83...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_2955", "xxMD-CASSCF_azobenzene_train_state1_2955", "xxMD-CASSCF_azobenzene_train_state0_2955", "xxMD-DFT_azobenzene_train_2951" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4916540153216866689625092
49165401532168666896250923875239083936838075843509549269539342043374344238823118037752837158092196009565563345264379308665392119087921640972343755922193
2025-04-16T19:56:48
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,261.786289
[ [ 0.49868688, 4.13297744, -1.84294108 ], [ 1.45879324, 5.68766822, 1.00908078 ], [ -0.21869492, 1.56427814, 1.37197283 ], [ 1.44498746, -2.13132213, 0.74417271 ], [ 2.80678232, -3.37966474, -0.02279668 ], [ 0.37448234, -4.808741...
[]
null
null
null
null
null
null
5.957843
3.606037
null
CO_6471274462498471242438603
6471274462498471242438603642713345005883823912958991398889025905017533225804202793953092903694741458800801768545117667947483094886367579840020047666092594
8286903703227684905667471969578608174913736952004922801216839223445516520881249858864600590310966985623300397191923825964564741634602566996008606692105455
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.73205454, -0.34089774, 0.12273308 ], [ -1.40311045, -0.85003753, -0.01558781 ], [ -0.26853737, -0.03289224, 0.07466898 ], [ -3.05865351, 0.91782944, 0.05248284 ], [ -0.2107337, 1.36472339, 0.1510654 ], [ -1.09020527, -1.775...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_4814", "xxMD-CASSCF_malonaldehyde_train_state1_4814", "xxMD-CASSCF_malonaldehyde_train_state0_4814", "xxMD-DFT_malonaldehyde_train_4814" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4916718210545009400601081
4916718210545009400601081078912115859217435500616385642641517918948444152915357224835300814089553310722136854086306077952429433829735820441498158637312217
2025-04-16T15:43:54
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.601012
[ [ -1.83592215, -1.20574857, -0.71155015 ], [ 4.2471504, 0.40823586, 0.11532892 ], [ -3.73251628, -3.06704427, -0.10792555 ], [ -0.21314085, -2.4629693, -0.92591454 ], [ 0.89132867, 1.88303552, 0.76798404 ], [ 0.20376599, -1.3020...
[]
null
null
null
null
null
null
9.534411
3.602339
null
CO_8574889523155957807229594
857488952315595780722959432480811985295872900299532918342484642100478629989487311420209919590609092774525587940053815212924145460933189673595096168252756
48456326019967888848905166143964503964234141920360971660930308669077644637980219104085032275303928777916934943794798033339622868177274361150681059520002
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.51112587, -1.02316351, 0.70018474 ], [ -1.27852891, -0.66481203, 0.40853768 ], [ -1.00514697, 0.77795357, 0.75273672 ], [ -2.18033633, 1.41470265, 1.16686463 ], [ -3.63576369, 0.24035452, 1.12274521 ], [ -3.05297389, -1.915...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_611", "xxMD-CASSCF_dithiophene_train_state0_611", "xxMD-CASSCF_dithiophene_train_state2_611", "xxMD-DFT_dithiophene_train_611" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4916340276103013615897971
4916340276103013615897971155927316245796833801325671402086223602888327849789706231975553016431659526754829250969265286137030059927783687491515786623637378
2025-04-16T21:37:17
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.469584
[ [ 1.04061328, 3.87830814, -1.47063252 ], [ -0.72855002, -1.50195484, 1.63527405 ], [ -1.81404213, -1.39460488, -3.36121221 ], [ 3.13519282, 0.41112652, 3.73802363 ], [ -1.3933594, -2.85780087, 3.33081752 ], [ -1.22163718, -3.085...
[]
null
null
null
null
null
null
7.792249
3.593948
null
CO_4441190650262879467493890
4441190650262879467493890776063576524824513552090874790683949256011173112625872545663307290901178222474398249703405735791975084140225920662688025025137082
2037355665962320845516954986427301324365938373173029836300265871305510924542236640354953679666290323363058511919579109753833457348327133061081585063022202
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.11390283, 0.36209856, -3.09361363 ], [ 0.19627717, 0.67575887, -1.79143347 ], [ 0.8947229, 1.87387825, -1.44429068 ], [ 0.90070045, 2.85166622, -2.50998358 ], [ 0.60514083, 2.61232371, -3.81090903 ], [ 0.06940627, 1.3911293...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_2858", "xxMD-CASSCF_stilbene_train_state1_2858", "xxMD-CASSCF_stilbene_train_state0_2858", "xxMD-DFT_stilbene_train_2858" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4919773175484419139237921
4919773175484419139237921093600533254542724597976822897580211503655803348759838368288174764143678297173801633755954339036016665469589970767828426640863569
2025-04-16T18:47:35
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.92677
[ [ 0.41568245, 1.78795742, 0.14738028 ], [ 0.43787095, 2.62842607, -0.58694713 ], [ 1.15727676, -0.20928789, -0.64540494 ], [ -3.02488108, -8.38721483, -1.21812875 ], [ -0.28316129, -1.26985272, 3.33947819 ], [ 0.11753371, -1.255...
[]
null
null
null
null
null
null
11.884264
3.518068
null
CO_6569711917256671970330139
6569711917256671970330139838300342809723473966876105601409682664116728180027327077188096820571407144519824209674619921339273026660521256233219146749255321
431278543666049750121979437470869138383182159267062718059409519570660651847497671491426676504908994378233942844279375209013010743261481532965110357976719
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.01051035, 0.38487014, -3.09997497 ], [ 0.4097567, 0.6281809, -1.7759805 ], [ 0.91146528, 1.95603904, -1.44887629 ], [ 1.09873523, 3.00720776, -2.49793879 ], [ 0.72972137, 2.694127, -3.86418964 ], [ 0.10736978, 1.4435074, ...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_10437", "xxMD-CASSCF_stilbene_train_state1_10437", "xxMD-CASSCF_stilbene_train_state0_10437", "xxMD-DFT_stilbene_train_10437" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4919427598911924425162414
4919427598911924425162414199107007867903598751328501884443796216176741812297839438708341636529419121288556476997540920029818118656524093432078140193871428
2025-04-16T21:14:40
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,695.025217
[ [ 0.44413252, -2.72854191, 4.15012219 ], [ -0.99486313, -2.85613104, 0.32208013 ], [ 0.21901483, 0.80219827, -2.88480782 ], [ -2.10020478, -1.9000578, -0.55206125 ], [ 2.82878245, 2.19224989, 2.4876222 ], [ -2.24440778, -1.84746...
[]
null
null
null
null
null
null
8.811123
3.156999
null
CO_8601594826516939896945313
8601594826516939896945313676025805193801111676556682003798987492157296376852062837508573600666879800954310673739602183606736677205861008944472189849561566
11028133372517089252866722254427999430748511260975902597714018633638055154024818261211537929275969435227339605473135640808394107931395282281264115909364149
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.0519972, 0.41831076, -3.14199486 ], [ 0.35818132, 0.715987, -1.83132473 ], [ 0.8794767, 1.93025545, -1.49806958 ], [ 1.05117526, 2.86501279, -2.55261127 ], [ 0.47926554, 2.58399749, -3.81534921 ], [ 0.02286905, 1.36123944, ...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_12409", "xxMD-CASSCF_stilbene_train_state1_12409", "xxMD-CASSCF_stilbene_train_state0_12409", "xxMD-DFT_stilbene_train_12409" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4919592033999154053992063
4919592033999154053992063446800957165436164613980683284608392205322837497215340651076468766383896756480695804116908303827257172542415259515935273376179684
2025-04-16T16:52:27
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.009136
[ [ -1.52279966, -0.29068124, 0.16188825 ], [ 0.86789326, -1.5901165, -1.45556494 ], [ 1.53856329, 1.27694541, 0.34451511 ], [ -2.55025115, 1.87858701, 2.90467876 ], [ 1.49509269, -0.21388994, -0.55169359 ], [ -0.49623181, -0.2763...
[]
null
null
null
null
null
null
9.087158
3.008221
null
CO_9701824139657798432731726
9701824139657798432731726227073324997763389137347222882845715091167026586485163921232430288043253168268282735345472920911993789586789056466151934639478563
9791738207781918619323429251858568777271998134434208561238521601923295913897536720489190591148807144337865843802395302793642469164961533291238743223743839
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.39123748, -1.03551538, 0.73364519 ], [ -1.18609068, -0.52305247, 0.50062511 ], [ -1.14734229, 0.85593, 0.63232717 ], [ -2.27324332, 1.52857321, 0.8865555 ], [ -3.63735096, 0.28794667, 1.1666053 ], [ -2.68263097, -2.05574187...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_9432", "xxMD-CASSCF_dithiophene_train_state0_9432", "xxMD-CASSCF_dithiophene_train_state2_9432", "xxMD-DFT_dithiophene_train_9432" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4919912464126191491563024
4919912464126191491563024393730764309051384046863405571193905083528001997594618309620689290667264838186584652086101727134596715257187190816690566900529659
2025-04-16T18:58:19
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,691.761311
[ [ -1.14893847, 2.56584389, -8.09220812 ], [ 2.85471741, 4.27538477, 4.64709232 ], [ -1.75167654, -2.92181382, -3.03459344 ], [ -0.06517041, -5.59504737, 2.02548349 ], [ 0.54879834, 3.01376256, 1.19598148 ], [ -3.56867472, -3.429...
[]
null
null
null
null
null
null
8.566647
3.425938
null
CO_1116952627912139053953967
11169526279121390539539676571340910112493038552766636111992382045083016161247533058737316841109367634270094461765262468650728883438109128901115862692019278
10801135732134355070316869660962451506830090131240730279274205799949646403428938634428726310050456374374764294597050295945380332154196413963796518116370297
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.1712172, 0.2760991, -2.94968853 ], [ 0.338683, 0.60656801, -1.83509262 ], [ 1.03895547, 2.06511647, -1.57994448 ], [ 0.88134094, 3.06155414, -2.71024363 ], [ 0.41248564, 2.55936107, -3.97149919 ], [ -0.03912007, 1.28718246,...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_681", "xxMD-CASSCF_stilbene_train_state1_681", "xxMD-CASSCF_stilbene_train_state0_681", "xxMD-DFT_stilbene_train_681" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4919916947976298682457897
4919916947976298682457897802919627242953491609196741019331322857040535343853226744558338336767574398384816217249158331748719983561924661135630819978261569
2025-04-17T17:45:49
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,695.361183
[ [ 0.47359025, 0.79303344, -4.78330998 ], [ 1.68456935, 2.5446727, 4.81563399 ], [ -1.31993828, -1.61162887, -3.08590451 ], [ -0.26066871, 2.26772741, 1.16736072 ], [ -1.22130113, -4.32146816, 1.21562102 ], [ 1.44526988, 3.300681...
[]
null
null
null
null
null
null
6.276129
2.696326
null
CO_6684309018820992686899926
668430901882099268689992638952127461139633886632791559975890747142414033178169829930912046169929258979174212466711921308763479765038464815654865022453574
13389889183361236299083771528126645851050196309735432485090430678408766841192030757961858828628338751339742434973817105824406704405229391897845813500247729
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.18329271, 0.38647899, -3.11223562 ], [ 0.06047846, 0.64618476, -1.82640242 ], [ 0.86822603, 1.88508877, -1.43300402 ], [ 1.21817993, 2.77119866, -2.50361071 ], [ 0.88815979, 2.55264805, -3.83417863 ], [ 0.24718589, 1.255786...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_12352", "xxMD-CASSCF_stilbene_train_state1_12352", "xxMD-CASSCF_stilbene_train_state0_12352", "xxMD-DFT_stilbene_train_12352" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920388604690928832980527
4920388604690928832980527981722750199475213632380094838892087382611531148572635794182315800704058892159401137908011249457609742233286202429092747377494447
2025-04-16T21:43:16
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,565.592164
[ [ -2.32808233, -0.01068847, -1.65371201 ], [ 3.61514904, -1.05918045, -0.13237241 ], [ -2.78333113, -2.93815724, -3.52096627 ], [ -0.89134232, 1.25461768, 1.95383722 ], [ 3.37947689, -1.7602154, 0.12662804 ], [ -1.94090098, 2.45...
[]
null
null
null
null
null
null
5.364411
2.650065
null
CO_1312879000639680162711659
13128790006396801627116596574987772204491320402274941699744089818004341274605304418362758338980610741641315418675992727802477578176256943915296789631314081
13332157635245721090475537932630103631604455462733158940128617428804304333295092714864662221874333616118849691765600525003323884783849343776422506063714438
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.94052853, 3.3923641, -1.95465153 ], [ -4.33120792, 2.40479714, -2.63985074 ], [ -2.92424297, 1.96544758, -2.39631371 ], [ -2.33023655, 2.46812747, -1.29430739 ], [ -3.16414209, 3.33068671, -0.43148433 ], [ -4.35641557, 3.78...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_805", "xxMD-CASSCF_azobenzene_train_state1_805", "xxMD-CASSCF_azobenzene_train_state0_805", "xxMD-DFT_azobenzene_train_802" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920044034298410674974178
4920044034298410674974178376098448139214390491674938143346209888494341710382372531381552720623186555592650455130871551895921318524958435121640645948331823
2025-04-16T17:08:55
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.819833
[ [ -0.45309773, 1.70006843, -5.30639879 ], [ 2.49417728, 0.39211193, 3.69197587 ], [ -0.55683695, 0.97627079, -3.05336292 ], [ -2.04984644, -1.94733324, 1.96453443 ], [ 1.3919216, -2.43856421, 1.35842189 ], [ -0.50907517, -0.7858...
[]
null
null
null
null
null
null
7.065388
3.39456
null
CO_1215754602391476416216806
12157546023914764162168063746338601919918586762092356581470553208636077158801487496993357401801049893483562439270439548369068658560360409777335870825222039
4915793448272381631544753788652443495986458029540993994586768124597352184061820223672661213960493693862799915688339025516836941799083748288010904616857401
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.01979182, 0.433588, -3.00170774 ], [ 0.42605902, 0.69149518, -1.79654145 ], [ 1.05872119, 1.91485269, -1.47373777 ], [ 1.20067465, 2.90733742, -2.54131946 ], [ 0.56162481, 2.71925921, -3.76391533 ], [ 0.11289767, 1.43616136...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_1045", "xxMD-CASSCF_stilbene_train_state1_1045", "xxMD-CASSCF_stilbene_train_state0_1045", "xxMD-DFT_stilbene_train_1045" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920815103630398009005820
492081510363039800900582059533421524389296818342771325032671217900905018135416473676233306128159338719536190747132110121998623120583741056616595168135679
2025-04-16T21:29:37
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.631684
[ [ -1.50295244, 0.27791291, 0.60166273 ], [ 1.11517532, 0.23585469, -1.9363202 ], [ 0.49603073, -3.80352811, 1.86978948 ], [ -0.06728537, 3.43792313, -0.9540985 ], [ -0.46789975, 0.32162255, -1.2730608 ], [ 2.64510768, -0.6374437...
[]
null
null
null
null
null
null
6.026436
2.881857
null
CO_1922712245714500361448751
1922712245714500361448751022414303355385438592089163523123637604325605176192646532201664596497339238174927689009631659072219598023286158159677847966280220
12544286025723151508113469255936794113957755087831127732264930051612927979200164823371377053403799923894392067376778904252566361100100013144563630254555944
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.00102289, 0.37029171, -3.14520379 ], [ 0.41082701, 0.67761811, -1.83520474 ], [ 0.97950596, 1.97134756, -1.52204016 ], [ 1.10851955, 2.86726917, -2.53904229 ], [ 0.52667111, 2.61616186, -3.77130268 ], [ -0.11806792, 1.42315...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_10048", "xxMD-CASSCF_stilbene_train_state1_10048", "xxMD-CASSCF_stilbene_train_state0_10048", "xxMD-DFT_stilbene_train_10048" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920423458171621178319371
4920423458171621178319371715874232196928123759896383120249189302010606542636413289923830679069409298271265128583860119011109917390164059131057982240467663
2025-04-16T18:07:29
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.997767
[ [ 0.18485918, 3.49844344, -0.86462176 ], [ 1.30730356, 3.59059785, -1.8712531 ], [ 0.72710141, 1.24904203, -5.31429388 ], [ -2.56100509, -5.3487506, -0.62597182 ], [ -1.01093089, -2.64200731, 1.69975794 ], [ 0.59495018, -0.37085...
[]
null
null
null
null
null
null
5.963197
3.063923
null
CO_1184749752214403161207032
11847497522144031612070324446895598772199333094920018600250145289232553567673892634000535618299236288879924305983067234860713991678832509729212785740796469
893771928361181364062066267676404959260881946624087467796628683975475584668142109465062834190483136701608647505401025343323291526300034238223485041510328
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.03574947, 0.40827945, -3.23808069 ], [ 0.34230953, 0.55891296, -1.9010612 ], [ 0.94862357, 1.73705388, -1.34395213 ], [ 1.12576941, 2.8358242, -2.34086591 ], [ 0.7457416, 2.730371, -3.66923478 ], [ 0.06797989, 1.55732627, ...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_971", "xxMD-CASSCF_stilbene_train_state1_971", "xxMD-CASSCF_stilbene_train_state0_971", "xxMD-DFT_stilbene_train_971" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920320731229339579719771
4920320731229339579719771464171931692811901474464668820457916188495592353512918443518904725970724649086288493811501679408148910180385337958750777435376803
2025-04-17T18:16:17
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,567.203746
[ [ -0.77553498, -1.86269455, -2.92872473 ], [ -4.34837726, -1.72123907, -2.146422 ], [ 2.65666268, -2.18806013, -1.26538577 ], [ 1.36363252, 2.51758578, 0.26810046 ], [ 2.07973584, -0.75966785, 0.57610023 ], [ -1.94329843, 1.8368...
[]
null
null
null
null
null
null
5.145695
2.391339
null
CO_1312307947820968907078807
13123079478209689070788074061687362687798126701047773090662078288123745124190053573235651413979660958214695028894671226391792856303354135782877587817929131
3565427861308777105091954618377561917632706829651745057431993067157062178187191501928818220150808558842792868306837507060482578109940870014425885081894698
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.8850702, 3.1967467, -2.10101399 ], [ -3.92839574, 2.36894648, -2.70965105 ], [ -2.74218763, 2.0327181, -2.23863062 ], [ -2.37046803, 2.71247303, -1.11167357 ], [ -3.20536577, 3.7289224, -0.53297859 ], [ -4.44147661, 3.95404...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1235", "xxMD-CASSCF_azobenzene_train_state1_1235", "xxMD-CASSCF_azobenzene_train_state0_1235", "xxMD-DFT_azobenzene_train_1231" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920133626768716665942986
4920133626768716665942986998893747482615485851727693055349266340860580788148577080186070027632122651745760763165322240965743208661443249260355540752211594
2025-04-16T20:25:42
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.557858
[ [ 3.61347354, 1.81278738, 0.56293342 ], [ -3.99483592, 0.46765036, -0.31710469 ], [ -2.54463259, 0.31448899, 1.57126539 ], [ 3.71150318, -1.3219574, -1.25031371 ], [ -2.76251208, 0.7619683, 0.30757999 ], [ -0.74473919, -1.430021...
[]
null
null
null
null
null
null
9.272001
3.969253
null
CO_1170828656747776144765450
11708286567477761447654506400918646835338359136910503171955247820534800977737752286495369006293018934289711045812905306157043500908115471028504556046793453
2954197909509796979793332886530921603395239968283237338803615788192352132838154723235596936364707435228288692406146838823916043839457894840303304557278358
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.51532206, -1.13440465, 0.68311155 ], [ -1.21412016, -0.60453722, 0.72939245 ], [ -1.0990453, 0.81080587, 0.8021777 ], [ -2.45742436, 1.4358447, 0.99985725 ], [ -3.6311541, 0.15144183, 0.87221975 ], [ -2.73943075, -2.1434326...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_7919", "xxMD-CASSCF_dithiophene_train_state0_7919", "xxMD-CASSCF_dithiophene_train_state2_7919", "xxMD-DFT_dithiophene_train_7919" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920016967036455956753710
492001696703645595675371002273676413521428371486004744846964568967701957174201544462686522672456088489881434388576869435684574746269393107090977737736137
2025-04-16T17:11:48
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.648992
[ [ 0.96585934, -1.82931941, -3.27985577 ], [ -0.86078548, -0.36989836, 2.26295982 ], [ -4.35427083, 1.79148894, -1.04356367 ], [ 3.22752113, -1.97813647, -0.78287236 ], [ -0.08680407, -0.36738827, 1.41949625 ], [ 1.3414685, 4.178...
[]
null
null
null
null
null
null
5.737104
3.231318
null
CO_3418867364170702335240018
3418867364170702335240018270862706005932488736204974205974746953551999490041615751900290528905911815731615461505404228394445133591668291604552665701289477
9195244119350220180371429093392307531415111827373519797546026249526054179900802377341144706195269578456525936888583971579121983345901276267100074839360457
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.49607431, -1.18533464, 0.84895734 ], [ -1.22154972, -0.62002446, 0.49806824 ], [ -1.02573575, 0.75252025, 0.84964352 ], [ -2.33217898, 1.42911204, 1.16216001 ], [ -3.64660482, 0.24656106, 0.91913757 ], [ -2.92568709, -2.378...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_3832", "xxMD-CASSCF_dithiophene_train_state0_3832", "xxMD-CASSCF_dithiophene_train_state2_3832", "xxMD-DFT_dithiophene_train_3832" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4920333060861012153124417
4920333060861012153124417884662542960264794297085493189815535462681560981461410764513829926745874333372714626951569752247473939931036685374873757978405695
2025-04-16T18:47:30
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.980671
[ [ 3.98361792, -1.84707858, -0.65153749 ], [ -7.78054236, 4.53522481, 1.77745994 ], [ -2.44001072, -1.66780157, 0.58652096 ], [ -0.10773382, 2.52993147, -2.11049461 ], [ 1.84655796, 0.30452368, -0.85545374 ], [ -0.3999679, 1.8852...
[]
null
null
null
null
null
null
9.179568
3.208931
null
CO_4608870413209289749040327
4608870413209289749040327870055331996596581705584513349363698289890379979573770840868367367583925683971728954196322368042580311825520183273069738294244938
12760151562771132971865862249050115341746769096653737187426182125858079866045805415295467861737573364857965321815861842059501101543644786744718357807803896
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.63561021, -1.09167266, 0.54239902 ], [ -1.22553875, -0.74181061, 0.37663558 ], [ -0.98005746, 0.6940981, 0.66027849 ], [ -2.25146923, 1.3515414, 0.98650376 ], [ -3.72587888, 0.20508536, 1.09586223 ], [ -2.86171152, -2.20930...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_7000", "xxMD-CASSCF_dithiophene_train_state0_7000", "xxMD-CASSCF_dithiophene_train_state2_7000", "xxMD-DFT_dithiophene_train_7000" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4926953786653408851028504
4926953786653408851028504673016886204985785069085680340255611530012098230731916049329576072501886797638182696985329737196276692599304129146350628646894679
2025-04-16T15:43:08
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.089642
[ [ 1.01626661, 1.3072321, 5.73627627 ], [ -0.38825028, 5.42897839, -2.46172647 ], [ -2.58148053, -10.25037299, 3.68740543 ], [ 0.11341531, -1.72481236, -2.61907478 ], [ -0.0538055, 4.28953282, -2.81609673 ], [ 1.03439557, -1.2563...
[]
null
null
null
null
null
null
11.195139
4.425339
null
CO_5552050888849833173683586
5552050888849833173683586185486279853862029004393283621704321941982332725012812687312457743398601380387236554645314603410889927768784371065645248691054945
8315638876085900861418897943360986136098383080272040231108790866401990150061804714806828190955862296773401782018251544396883050919748868218911746208402242
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.80394501, -0.33539017, -0.14495297 ], [ -1.36277282, -0.92972092, 0.08043712 ], [ -0.2194698, 0.08504678, -0.02142312 ], [ -2.95703759, 0.91682098, 0.17302346 ], [ -0.28929563, 1.34053537, 0.1980611 ], [ -1.42507742, -1.654...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_7329", "xxMD-CASSCF_malonaldehyde_train_state1_7329", "xxMD-CASSCF_malonaldehyde_train_state0_7329", "xxMD-DFT_malonaldehyde_train_7329" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4926897750603902533483742
4926897750603902533483742456756040396771264542973217665955185134638296311780873078155226860242044009770385955526095386295709592760825954812545283130397209
2025-04-16T17:23:23
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.890938
[ [ 0.41072902, -2.29842689, 0.21804758 ], [ -3.74218303, 4.84687452, 0.9040357 ], [ -7.47204423, -2.27526626, 3.07261524 ], [ 4.49280438, -1.89426883, -1.75331887 ], [ 2.12902678, -0.40245075, -1.31394731 ], [ -1.01801515, -0.073...
[]
null
null
null
null
null
null
9.525103
3.319173
null
CO_3182173143226776197796675
3182173143226776197796675495179679124756655207074233544480215050958914221386099189221705543669091904467269289884475114312481255234003479931320844833006722
13063480572732002148911096620789925761325571546029737267722256458417739981715097917160514374205976900481821673300191246098440224023990911278303663402047011
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.51055487, -1.02376723, 0.38501586 ], [ -1.17136373, -0.76168814, 0.39394109 ], [ -0.99488418, 0.70558388, 0.63353217 ], [ -2.38383464, 1.34239845, 1.1299937 ], [ -3.73588033, 0.1725175, 1.09425311 ], [ -2.77864011, -2.03450...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state2_10728", "xxMD-CASSCF_dithiophene_train_state1_10728", "xxMD-CASSCF_dithiophene_train_state0_10728", "xxMD-DFT_dithiophene_train_10728" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4918752293144018486775681
4918752293144018486775681965290885090287376032024963644087315242932774637053007386006233665241397473417000070242939774469116451470205658254940624224484754
2025-04-17T18:06:06
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.461354
[ [ 1.16687477, -1.78981624, 0.29966028 ], [ -0.84833688, -0.33086172, -1.530956 ], [ 0.92809375, -5.00312955, 2.99476839 ], [ -1.17289334, 0.50151574, -5.1479882 ], [ 2.29655158, 3.68609734, 3.09084383 ], [ -1.02799907, -0.976123...
[]
null
null
null
null
null
null
5.904346
3.069463
null
CO_5016135305674777258628654
5016135305674777258628654648909073477836304964965901694453760555704258417791868019743582153898366855887371353182687122319859468336475658231409111022550344
11035002888132976933626101095530803427474336083181909133006008248705605081461833428628054976901347097824884129230068332349652056871411290110027341648929824
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.19375768, 0.39668144, -3.06949404 ], [ 0.37253412, 0.69399767, -1.82221902 ], [ 0.9024046, 1.99397292, -1.52862546 ], [ 0.98904591, 2.91340281, -2.47971587 ], [ 0.57146281, 2.53691086, -3.84722881 ], [ -0.02232799, 1.362557...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_9112", "xxMD-CASSCF_stilbene_train_state1_9112", "xxMD-CASSCF_stilbene_train_state0_9112", "xxMD-DFT_stilbene_train_9112" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4918841739579814072012368
4918841739579814072012368157695381734540783242956961715696762180912329755893533968077582049113365239983977394363670236727042673886477818912704778993613022
2025-04-16T21:57:13
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.966838
[ [ 3.25328204, 5.46899396, 1.85545077 ], [ -5.38367145, -2.86788232, -0.12598872 ], [ -1.47822426, 0.29879519, 1.23444457 ], [ 0.52708492, -4.0411349, -0.82065895 ], [ 2.82498904, 0.31676233, -1.17799481 ], [ 0.09635817, -1.03234...
[]
null
null
null
null
null
null
8.955346
3.609311
null
CO_1256317733246850194666572
12563177332468501946665721999431152991346385886306929091567932407523360543167884589502721787404664362462215278729239629704460689149569825302993330971675878
4240641117453241161177560916527961611839665488282649601357018251294565211254480413713072969226486841510773917442061000780921826918205901208152166605044977
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.61773633, -1.15236517, 0.36323108 ], [ -1.23765285, -0.60506369, 0.37421612 ], [ -0.9491665, 0.69790586, 0.80669333 ], [ -2.12800201, 1.35926878, 1.2644595 ], [ -3.69389122, 0.24472348, 1.20383932 ], [ -3.18766913, -1.85114...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_5007", "xxMD-CASSCF_dithiophene_train_state0_5007", "xxMD-CASSCF_dithiophene_train_state2_5007", "xxMD-DFT_dithiophene_train_5007" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4918617011235382343630427
4918617011235382343630427202501408708742984035815153084165940092247823106995909169109745983460005423076074512891902007528141335330614439327271621538289153
2025-04-16T17:29:14
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.090262
[ [ -1.42535874, -1.05790308, -0.0142744 ], [ 1.56685777, -0.1250814, -1.39877171 ], [ 2.49202666, 0.09983773, 0.00887134 ], [ -2.76425808, 2.43763169, 3.20175942 ], [ 1.15283698, -0.34457135, -0.39637546 ], [ -0.56867582, 0.14125...
[]
null
null
null
null
null
null
8.258353
2.942794
null
CO_4407593763099109657311233
4407593763099109657311233056439751366175648766231608912691940449383044142454548595638998324372222646505989250991758260921012081889210296817581245347174633
2419549824549784104798823974525587915047101407594985676762683630492473979906651404723472872813263821277929891653105216967578430362180730546563757075691258
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.39355576, -1.0345466, 0.74267434 ], [ -1.18786119, -0.54058569, 0.48774285 ], [ -1.16149506, 0.86731425, 0.63355251 ], [ -2.28153842, 1.53219458, 0.89842278 ], [ -3.63148723, 0.28850275, 1.15934552 ], [ -2.65726925, -2.0779...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_9434", "xxMD-CASSCF_dithiophene_train_state0_9434", "xxMD-CASSCF_dithiophene_train_state2_9434", "xxMD-DFT_dithiophene_train_9434" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4923065192692882924860895
492306519269288292486089511466249685057358780104201010311644711482594358413134798623280187645374384592733240174581534971351670794966237356138575411867632
2025-04-16T18:07:46
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,262.268796
[ [ -0.80536597, -0.80470449, -0.16011574 ], [ 4.65695896, 2.34401633, 0.2705281 ], [ -7.23592597, -2.90016326, -0.82780093 ], [ 0.18187721, 2.07674332, 0.22005235 ], [ -0.25336965, 1.31784131, 0.57876215 ], [ -0.14142536, -1.2484...
[]
null
null
null
null
null
null
7.839313
2.642917
null
CO_2060497765185121590596893
2060497765185121590596893292541608423965941111863206834733453806737047787630576076964571858790758121158348840467295826327373882503013448961195096398644245
6243437780853328940171658542619084238176657292727649275660885115728675385411102189789797766330575112942379111581840522232906740367394506407670935736448942
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.72063052, -0.30981598, 0.02896132 ], [ -1.43209953, -0.83249902, 0.02775673 ], [ -0.21864801, 0.02946942, 0.12839967 ], [ -2.95862737, 0.91048659, 0.10881175 ], [ -0.29769715, 1.32110971, 0.11359147 ], [ -1.18716357, -1.845...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_12415", "xxMD-CASSCF_malonaldehyde_train_state1_12415", "xxMD-CASSCF_malonaldehyde_train_state0_12415", "xxMD-DFT_malonaldehyde_train_12415" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4923124225613297306128473
4923124225613297306128473869485162414641985534283300498828654996492565251782908279972191394957046434841528673039228465353438904103887981840895147811398716
2025-04-16T22:04:30
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.785278
[ [ -1.29643143, 0.31035163, -6.62536961 ], [ 1.79813285, -0.47701621, 4.23209023 ], [ -0.78281433, -1.76979528, -3.13224212 ], [ -1.26424841, -3.46117327, 0.3166896 ], [ -1.40965065, -1.37886983, 0.78908751 ], [ 4.4532819, 2.4923...
[]
null
null
null
null
null
null
8.576572
3.28499
null
CO_1051411942670754627334582
10514119426707546273345825441157994024498883703802124015938530227589210300614043751895810920064130352492852662010643278158028371924157268503138849314275618
1836595397370769375724766590549067687790163083460320639309682171933326703963137324999159763576682824467961334471881060540857859968234214744870348421561470
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.29051655, 0.42566627, -3.06909876 ], [ 0.21738506, 0.60144396, -1.87685803 ], [ 0.94150197, 1.77607019, -1.47716794 ], [ 1.03133616, 2.73824529, -2.51693775 ], [ 0.62083721, 2.52296954, -3.81552496 ], [ -0.19356108, 1.38302...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_1923", "xxMD-CASSCF_stilbene_train_state1_1923", "xxMD-CASSCF_stilbene_train_state0_1923", "xxMD-DFT_stilbene_train_1923" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4923571281127274490546132
4923571281127274490546132455693715035603494089896859594990629064802594572145584735777838401893007115149465222719872112373084866426906528679166255658089305
2025-04-16T16:46:17
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,258.978708
[ [ 1.85327679, 3.33069778, -0.94270605 ], [ 2.60296814, 0.38602166, -2.6606606 ], [ -4.71926045, -6.43739655, 3.14189312 ], [ -0.00293136, -2.30191608, 1.38909196 ], [ -1.66314187, 5.92429622, 0.19933066 ], [ 0.13530431, 0.884476...
[]
null
null
null
null
null
null
8.578053
3.347068
null
CO_3804013397209990781907096
3804013397209990781907096280014659582692036166354400744690227540739808626377376610658157004430138208102794105451897865068923394439238809085901859956171195
840756827995118900988033864395270551483492162491860429289349154591701229211992265295115374942075901861723810202949979728180845730438676664840987816541583
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.76729498, -0.33409779, 0.19198837 ], [ -1.47716047, -0.88353268, 0.19795775 ], [ -0.16679116, 0.21029566, -0.32115843 ], [ -2.92253944, 0.94768145, -0.17772316 ], [ -0.30798343, 1.18458282, 0.44733162 ], [ -1.29728262, -1.9...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_652", "xxMD-CASSCF_malonaldehyde_train_state1_652", "xxMD-CASSCF_malonaldehyde_train_state0_652", "xxMD-DFT_malonaldehyde_train_652" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4910921967330411530080796
4910921967330411530080796309023102243432749326032821415072782139925216991917990493284497773155872586771006473894904753493146077513915889663063429401808621
2025-04-16T18:01:36
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.69225
[ [ 2.87350332, -0.02869556, -2.0466451 ], [ -1.82985928, 1.66093453, 1.13801572 ], [ -6.50549828, -2.32311879, 0.43019407 ], [ 4.65033961, -3.80776474, -1.78702842 ], [ 0.59205419, -0.99644241, -0.00794006 ], [ 0.06186731, 2.4346...
[]
null
null
null
null
null
null
6.921232
3.706184
null
CO_4150994552493471880819697
4150994552493471880819697364099798377289788053036885203590532297280437008749794011011995762079355909552956131535070851318896390491489314965542810938535102
1939451086275973991090936218165729808805567465792949443748439108664361437823649649028712538965968609500122796577002443565993550644967165700212009047472790
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.51828659, -1.12195892, 0.73004066 ], [ -1.19001759, -0.68855202, 0.33727184 ], [ -0.98476845, 0.84006792, 0.66172654 ], [ -2.30852107, 1.5432867, 1.07754381 ], [ -3.61106185, 0.32989619, 1.17168094 ], [ -2.86152703, -2.2191...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_10247", "xxMD-CASSCF_dithiophene_train_state0_10247", "xxMD-CASSCF_dithiophene_train_state2_10247", "xxMD-DFT_dithiophene_train_10247" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4910023719119004494972123
4910023719119004494972123704008366595022169314462086004347807684100366463757788390433336662945151251560760555905243066068131944284379720784831516608160560
2025-04-16T21:44:51
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.535519
[ [ -0.3161747, 0.14258972, -2.14599363 ], [ 2.209623, 5.0341349, -2.38945907 ], [ -0.7063967, -2.85227887, 4.66134718 ], [ -2.26680846, 2.32147909, -2.79482325 ], [ 0.56451221, 0.24678224, 0.25470897 ], [ 2.75124345, 3.38970995, ...
[]
null
null
null
null
null
null
7.814644
3.22427
null
CO_1018858435864069687598584
10188584358640696875985847895450574268940113517590614680999267495942059513700108782667930907121204177461550747651813253206936657144896861466424346697186722
5648184925116146031962011876726420132397669184039354615986786912803278702750601606673857920148714166822345481895032745827817136149499875906528663363795584
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.07895665, 0.43361198, -3.08416763 ], [ 0.3109326, 0.61314189, -1.80043725 ], [ 1.0578595, 1.85417868, -1.57283567 ], [ 1.21888455, 2.80674609, -2.50173749 ], [ 0.52617281, 2.62094223, -3.73132434 ], [ -0.05032417, 1.3737127...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_9026", "xxMD-CASSCF_stilbene_train_state1_9026", "xxMD-CASSCF_stilbene_train_state0_9026", "xxMD-DFT_stilbene_train_9026" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4910866489157786908846232
4910866489157786908846232866024674829348946627178241088596481466238523291155169898951164938097729917046553482066582328342056562727708604360113268034333200
2025-04-16T21:09:01
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.150776
[ [ -2.07628511, -1.91068173, -6.82928288 ], [ 4.45900346, 5.34978288, 4.4724649 ], [ -5.06222068, -4.07681401, -3.31940702 ], [ 1.7878002, -0.40729406, 2.24166116 ], [ 1.44271351, 2.17127177, 1.67403639 ], [ -1.51420393, -1.33799...
[]
null
null
null
null
null
null
8.276825
3.958768
null
CO_8162600597064703188213887
8162600597064703188213887745804155819422873942179456068565044514723535565473587315333108645638195407432870058208038098873816352524798819854801268974207881
7296186332920967646505676688359896131852887767727455056262359696800745772015794808777327313013712986231605025755919027496359196263716156964498361182139907
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.58163045, -0.03634754, 0.47947845 ], [ -1.34174727, -0.8513083, -0.24281713 ], [ -0.14457695, -0.02289097, 0.0890845 ], [ -3.18328144, 0.77164764, -0.31517131 ], [ -0.36410232, 1.26643774, 0.36184355 ], [ -0.92406411, -1.76...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_8314", "xxMD-CASSCF_malonaldehyde_train_state1_8314", "xxMD-CASSCF_malonaldehyde_train_state0_8314", "xxMD-DFT_malonaldehyde_train_8314" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4902289857758713206755496
4902289857758713206755496381187346295306363537271648830317275748023809612888074955458890941969933759123338605640621051686480518827260123306942611395529200
2025-04-17T18:48:22
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.743453
[ [ -1.10800403, -3.69857689, 1.69065064 ], [ 0.49447858, -0.07068633, 0.92378033 ], [ -0.26259009, -4.33414364, -3.47452154 ], [ -1.81911081, 3.2889395, 0.15620809 ], [ 2.33535641, 2.33850283, -1.3269927 ], [ -3.23135257, 0.48059...
[]
null
null
null
null
null
null
6.942326
3.313872
null
CO_1080602431380026516554017
10806024313800265165540175176097883220590610717524001262198364071881964333066390529175678632465377364728735267897058142144913551409936592431235828985017315
11309162204584394021453717133284503814710446476171552719337873027752086891286120265585332730721767749285829188284132592160162856246793960375608234787125528
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.17000485, 0.46956819, -3.12949863 ], [ 0.28660152, 0.6307126, -1.81700698 ], [ 0.9477454, 1.87252705, -1.417256 ], [ 1.32542728, 2.65013283, -2.49069933 ], [ 0.78408116, 2.55497547, -3.77125422 ], [ 0.0475894, 1.4475885, ...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_9388", "xxMD-CASSCF_stilbene_train_state1_9388", "xxMD-CASSCF_stilbene_train_state0_9388", "xxMD-DFT_stilbene_train_9388" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4902370585484257072908896
490237058548425707290889681635469729799539106161874763723856329296826699031649963766199748543961319050481620679056417755383075338832399513662684960379143
2025-04-16T18:57:04
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.77327
[ [ 1.26934503, 1.93679764, 1.13637918 ], [ -1.10550848, 3.12736405, 1.3944208 ], [ -5.9476706, 0.47668542, -0.02483667 ], [ 1.5571378, -1.85556723, -0.33474498 ], [ 0.234154, 1.77068529, -0.56203584 ], [ -0.98906205, -1.84958227,...
[]
null
null
null
null
null
null
5.966794
3.202094
null
CO_8217928591315467086744756
8217928591315467086744756727372329406140485789666536541850100559450377718261045779013047193988299312582464203306174830991320717674508779905097034471231996
11473061227605535897308525984180640281418718835112060931122792304686579418884803938133578783804580226885890580227275721393672994067303315184754497988170877
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.63069787, -1.12072636, 0.3586908 ], [ -1.34843574, -0.70175123, 0.32276372 ], [ -1.01950769, 0.67902898, 0.74075207 ], [ -2.30292386, 1.37231533, 0.99336998 ], [ -3.68590112, 0.10214325, 1.08011657 ], [ -2.91345273, -2.0967...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1149", "xxMD-CASSCF_dithiophene_train_state0_1149", "xxMD-CASSCF_dithiophene_train_state2_1149", "xxMD-DFT_dithiophene_train_1149" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4902156270862803458739653
4902156270862803458739653308474004353331542760737494508194323952671132058632970638964386592228339494488350744900669544269988164643817362082090057288167792
2025-04-16T17:29:32
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.662647
[ [ 2.53356705, 7.0318726, 2.1727628 ], [ -2.30359317, 3.24153845, 2.71914112 ], [ -7.19590556, -3.58649447, -1.45746095 ], [ 2.63834663, 0.42151532, 1.44688683 ], [ -1.33684429, -1.86694403, -1.03344859 ], [ -2.21948162, -4.71099...
[]
null
null
null
null
null
null
8.927985
3.647446
null
CO_9769089422143064579445390
9769089422143064579445390891658823729584854945528707988423324083742022194399532787515599111989860043629888335467461365746402603340893217711115264827044734
11563561966700068907302770024527026281890408541593850844066644919829776428146032014870461004885827870788817210646258431695312338206000074478246174648204329
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.60012622, -1.2586646, 0.42286829 ], [ -1.31888882, -0.780189, 0.39297152 ], [ -1.06603501, 0.64656097, 0.93027196 ], [ -2.35740621, 1.25063218, 1.01576133 ], [ -3.67852633, 0.16197805, 1.0129772 ], [ -2.78728745, -2.1257659...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_3968", "xxMD-CASSCF_dithiophene_train_state0_3968", "xxMD-CASSCF_dithiophene_train_state2_3968", "xxMD-DFT_dithiophene_train_3968" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4904495156811981385964179
4904495156811981385964179299838123476644556477945900221100316937679105316466984250461749794095708804912058878022123344407636878074383208348111731193113769
2025-04-16T16:56:02
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.617654
[ [ 2.16613961, 2.41664103, 3.15036816 ], [ -0.93174277, 0.33713021, -6.46111878 ], [ 0.67643525, 0.36429777, -0.24223268 ], [ -1.96389676, -4.3077614, -0.89019849 ], [ 0.6387722, -1.97305103, 4.17312812 ], [ -0.05573656, 0.804065...
[]
null
null
null
null
null
null
6.536655
3.103451
null
CO_8726021987652947801987764
8726021987652947801987764957729404838293411101538982198838147460177952439909975242974605175926092966557291671265527346461246432825284768235327097991640779
2922064340311326554275324403008471445359970338634510671090016778752825404289262346354435997358788004901669993787592508804318554273089896287007194175204419
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.12946303, 0.40462514, -3.09536412 ], [ 0.36214124, 0.6682046, -1.69913428 ], [ 0.92361577, 1.93200628, -1.53344268 ], [ 0.99964811, 2.96191534, -2.56215583 ], [ 0.53997732, 2.58438884, -3.84496715 ], [ 0.02061897, 1.3058181...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_6028", "xxMD-CASSCF_stilbene_train_state1_6028", "xxMD-CASSCF_stilbene_train_state0_6028", "xxMD-DFT_stilbene_train_6028" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4904541587658659625152531
4904541587658659625152531329045313410043560884840444101504950424666188854666461746679681535499940830816007274686973039683923949831427524211574450389899097
2025-04-16T19:02:01
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.503697
[ [ -1.25469304, -1.8443034, 0.84574515 ], [ 1.87661409, 1.62453596, -0.8889836 ], [ -3.93491787, -0.84925602, -4.64891468 ], [ -1.16173333, -4.53120657, 0.27960581 ], [ -0.26623719, 2.75870805, -1.30115027 ], [ 0.42955569, -0.178...
[]
null
null
null
null
null
null
7.106021
3.411635
null
CO_4458393033981130028293037
4458393033981130028293037909264605941223492656607667729607541119350317080217950756218414141251882746989910498848555461157077863255635114751865271185843867
6397656753921446971097122535336698710044429260876963145814614370753615320458866349300857370488172102529525498024594052638810746708541452515327021204563331
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.24061778, 0.44955241, -3.15989818 ], [ 0.24229132, 0.59553164, -1.79343603 ], [ 1.14743097, 1.75169158, -1.40461526 ], [ 1.22209079, 2.82832225, -2.48012789 ], [ 0.77106689, 2.53806152, -3.77698173 ], [ -0.00989301, 1.42267...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_9347", "xxMD-CASSCF_stilbene_train_state1_9347", "xxMD-CASSCF_stilbene_train_state0_9347", "xxMD-DFT_stilbene_train_9347" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4904762395318659185794050
4904762395318659185794050217787513241995276080681842216676668745613586858263906732308687187248082947354698220408957993368212443313481504130248433362682093
2025-04-16T16:10:07
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.241774
[ [ -1.66940833, 0.2041885, 0.57147672 ], [ 7.59434977, -0.9309054, -1.56169809 ], [ -8.28148012, -5.68598466, 0.06884451 ], [ 3.96800382, 6.19464517, -0.05418851 ], [ -4.52346937, -0.17878095, 0.7645427 ], [ 0.09920749, 0.6244584...
[]
null
null
null
null
null
null
10.045799
4.650087
null
CO_1022246671980918251012897
10222466719809182510128973861870102815878937622679177664374152166674546481387018076396001950499023856919778757116277771312228318706223341605987924630486917
11324201724057839259688334773558166506700906579851765784062177822832294078212038466511853327600353993120209489748379020777216592417108038289001722319119085
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.61928967, -1.15442267, 0.71626077 ], [ -1.43450568, -0.67480674, 0.46956257 ], [ -1.00237476, 0.77964827, 0.67759324 ], [ -2.27173531, 1.36237932, 0.86412185 ], [ -3.5238594, 0.29946593, 1.19880668 ], [ -3.03977076, -2.1601...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_2536", "xxMD-CASSCF_dithiophene_train_state0_2536", "xxMD-CASSCF_dithiophene_train_state2_2536", "xxMD-DFT_dithiophene_train_2536" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4904830414826537419878849
4904830414826537419878849733962772005276720474798596082519743242187606628576296374855520331442499938348434589309831128154382273035682305552449758826316092
2025-04-16T20:29:09
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,564.438877
[ [ -3.59856699, -0.09032999, -3.68957605 ], [ -4.45365695, -2.06845879, -1.46124453 ], [ 4.50698166, 0.83510933, 2.5380268 ], [ 1.14390379, 2.54522487, 2.43184973 ], [ -0.76164352, -1.52714593, -0.99144226 ], [ 1.92347779, 5.5871...
[]
null
null
null
null
null
null
7.933623
3.584173
null
CO_1291194993948707566532646
12911949939487075665326463863270922452416392014271059809887537120765088285566048089824847131497948884259499127311338059072847616064145450562161807678276947
1038715060864843673129217761539372255378819243973989960276572010385493711084993076919912551497739383181361950935943037138659869354850161158567073142256621
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.06541914, 3.06483119, -1.90272825 ], [ -4.23075959, 2.25832823, -2.68920406 ], [ -2.98677486, 2.05237548, -2.34613854 ], [ -2.45776662, 2.69093204, -1.20792415 ], [ -3.18379961, 3.7152629, -0.54763262 ], [ -4.4979972, 3.928...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1985", "xxMD-CASSCF_azobenzene_train_state1_1985", "xxMD-CASSCF_azobenzene_train_state0_1985", "xxMD-DFT_azobenzene_train_1981" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4908118826578525650468862
4908118826578525650468862772219169428972508272678380042404794338552868136231401892158398418755195449676123326978788854147939736677184052911319665143413013
2025-04-16T16:49:26
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,260.192075
[ [ 2.83956524, 7.34532934, 2.48208883 ], [ 2.19402458, -2.31191255, -1.35561689 ], [ -4.37684799, -2.76521509, 1.83417288 ], [ -0.41933171, -4.44540878, -1.62549367 ], [ 2.97678612, -1.28508117, 2.8969267 ], [ -0.28491127, 1.9777...
[]
null
null
null
null
null
null
8.256982
4.074364
null
CO_8099518135312947464001107
809951813531294746400110728150790793465617166584101091970396621682448640151825687384280136280842973411171495622129615748017292722824947309766158432595971
3163811548701888970538654525916750562998813572074427589389263891183034320398195026008394773702978985214952054881555576487639897659865791768056513579150297
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.80327374, -0.40519721, -0.00145112 ], [ -1.39181372, -0.78622948, -0.05457589 ], [ -0.20065082, 0.00763575, 0.1075727 ], [ -2.97336611, 0.93712808, 0.13927644 ], [ -0.30647692, 1.36017365, 0.16432744 ], [ -1.1839787, -1.926...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_10317", "xxMD-CASSCF_malonaldehyde_train_state1_10317", "xxMD-CASSCF_malonaldehyde_train_state0_10317", "xxMD-DFT_malonaldehyde_train_10317" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4908594116891100273140669
4908594116891100273140669838161291369042931656776497350615439162956793586443499477230108612415801702556526649670434009538020961836895550435386258170090131
2025-04-16T18:32:26
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.827353
[ [ 1.46037953, 0.17794926, 1.38618986 ], [ -3.5301182, 3.29452287, 0.77752317 ], [ -2.3433755, 1.6138196, -1.00946197 ], [ 6.09453856, -8.38196157, 2.91731881 ], [ 1.55821274, 0.62410753, -1.92204259 ], [ 0.1994232, -0.5548588, ...
[]
null
null
null
null
null
null
10.766217
3.575806
null
CO_1158356694121079167239042
11583566941210791672390422921653740786212929886967031002676752862375316828240076906721853582884097461415122832504105525236059915645421740330013278436955829
5873650423348958104305997701795306026996529724278275113656414530276159549231762050006700715776035432952861880093770678389063899349409169440210132784028284
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.59998659, -1.00972986, 0.59915867 ], [ -1.23782645, -0.69409798, 0.52370993 ], [ -0.91098647, 0.73249185, 0.68415107 ], [ -2.34536415, 1.53205666, 0.82044077 ], [ -3.65511253, 0.30921041, 1.27968242 ], [ -3.07490615, -1.971...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_9385", "xxMD-CASSCF_dithiophene_train_state0_9385", "xxMD-CASSCF_dithiophene_train_state2_9385", "xxMD-DFT_dithiophene_train_9385" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4908775739938530139079031
4908775739938530139079031208977065600561223073136100439680236669136654459603403815126380108195933253929689134925106407666497469891191525945351523194963128
2025-04-16T21:21:56
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,258.093067
[ [ -1.23334119, 3.13372188, -2.89979166 ], [ -1.4811591, -0.26045769, -0.75046068 ], [ -0.85322633, 4.5895781, 0.8416452 ], [ 1.40599116, -4.14975754, 1.90467504 ], [ 1.39029199, -3.16482354, -3.10718509 ], [ -0.56088903, 0.77653...
[]
null
null
null
null
null
null
4.777561
3.032452
null
CO_1065705395381264599019037
10657053953812645990190371776437180513564085621142751728723649826087476034379619574150941995020185801729606046070500659062663489596536376220615754855732402
2018381371356553257136901242559543953704262766431144018471927384343985426044382645634268354171397186837761956592994530150513137270272158325908304642130446
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.80182876, -0.39113749, 0.1156284 ], [ -1.35118405, -0.73899942, 0.27918292 ], [ -0.50371472, 0.09269626, -0.40984337 ], [ -3.07813739, 0.8353181, -0.37958571 ], [ 0.08543588, 1.2454517, 0.71970846 ], [ -0.90922646, -1.53661...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_1087", "xxMD-CASSCF_malonaldehyde_train_state1_1087", "xxMD-CASSCF_malonaldehyde_train_state0_1087", "xxMD-DFT_malonaldehyde_train_1087" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4908676867712306363309726
4908676867712306363309726053978408661593368848360662808984655607021708246019971572172631513946899598636082768169720009883707541757555066748400708836773415
2025-04-16T21:37:22
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,565.487942
[ [ -4.24730104, 1.40980498, -1.5517792 ], [ -0.59830477, 1.97732266, 3.00733034 ], [ -1.77074302, -0.2192278, -1.13161652 ], [ 2.21841804, 2.37983058, -0.9881385 ], [ 0.22201449, -2.87380472, -3.44670802 ], [ -1.53043753, -0.7694...
[]
null
null
null
null
null
null
11.744392
3.752469
null
CO_1035708694799128295396824
10357086947991282953968245572859491424856360211069992743590774304659312327623802502604752337586338712041774269407471886027776262435013953776830184542150685
4251017039742943166727375407800780511105224930099162959771768786707563111269727445506508660831408006081279424732568676163535383178074099336220286480934634
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.87143651, 3.16310963, -2.08008638 ], [ -4.0777893, 2.2098518, -2.7213481 ], [ -2.81646033, 2.0091863, -2.194257 ], [ -2.43555307, 2.69896349, -1.08695999 ], [ -3.26432421, 3.68064967, -0.4897885 ], [ -4.46086493, 3.98710495...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_3059", "xxMD-CASSCF_azobenzene_train_state1_3059", "xxMD-CASSCF_azobenzene_train_state0_3059", "xxMD-DFT_azobenzene_train_3055" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4909391898133157269030651
4909391898133157269030651117686887615501661982429781543006797095783595405058951927738597174750665990451835860807832269629546323238346669643488563674562816
2025-04-16T21:56:50
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.355241
[ [ -4.56632068, -3.10240965, 0.03900448 ], [ 4.62792231, 2.35151194, -0.06174939 ], [ -5.12820704, -2.3209249, 0.60655132 ], [ 2.15800897, -1.24654881, 1.13854772 ], [ 0.14141515, -0.98413724, -1.30100321 ], [ 0.197732, 0.8911477...
[]
null
null
null
null
null
null
5.661546
2.802511
null
CO_9140698525410877688934162
9140698525410877688934162929438928880694261745940903950802664314343022942312305926644364352210104475940761788448341187990859170035219315808515926136581604
11607033643363417203010613424003737635819578067069091875688926445059460136731773430077926319770315164399727963187256788262548760232921014639824068406299699
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.4847242, -1.17602235, 0.4601697 ], [ -1.25277404, -0.80698662, 0.49313414 ], [ -1.05320953, 0.67241365, 0.71347313 ], [ -2.37893589, 1.2259826, 0.82177292 ], [ -3.68405757, 0.07149415, 1.01684332 ], [ -2.85304219, -2.175133...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1968", "xxMD-CASSCF_dithiophene_train_state0_1968", "xxMD-CASSCF_dithiophene_train_state2_1968", "xxMD-DFT_dithiophene_train_1968" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4909290205795800279599503
4909290205795800279599503092904036833915570938382074297557138604026906514469569857097030236849809808739031831596185773564998659844782656610835448676772669
2025-04-16T20:46:05
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,564.821838
[ [ -3.8269195, 3.31835056, 3.12307449 ], [ 7.62158202, -4.88320052, -0.31147597 ], [ -3.85826582, 4.24732147, 2.97505104 ], [ 1.57971403, -0.93327876, -2.05087862 ], [ -2.69334008, -3.61975, -3.23322018 ], [ -1.36982662, 1.082346...
[]
null
null
null
null
null
null
9.057106
3.383289
null
CO_4163605182823270629450391
4163605182823270629450391394753461022197660016801831255083901253996868578015596721055631318308878577782365634015970511297769310664835159233121096161675078
9687450401922734290653187613457863509194724035801516776120196237774381853968865966893533045075941133382393922561781646783436722960553006729592356673943174
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.98417199, 3.19340037, -2.17610884 ], [ -4.21748127, 2.2815477, -2.68910019 ], [ -2.81269058, 1.97587432, -2.09637008 ], [ -2.43793229, 2.76682693, -0.92093708 ], [ -3.26368123, 3.77092809, -0.48225894 ], [ -4.5435948, 3.840...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1597", "xxMD-CASSCF_azobenzene_train_state1_1597", "xxMD-CASSCF_azobenzene_train_state0_1597", "xxMD-DFT_azobenzene_train_1593" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4909177473816703007752898
490917747381670300775289804356897901605440259888970027973657668471979573680559168053322358439146759085595328647851421491154104352496627700942311156469362
2025-04-16T21:22:14
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,566.867594
[ [ -1.63802318, 1.49249512, 0.45368218 ], [ 0.79770105, 0.91321232, 0.78201448 ], [ 0.03603997, -1.39819082, 0.0886158 ], [ -0.97409678, 0.64849263, -2.84510135 ], [ -0.39582063, 2.15705484, 2.25063107 ], [ -2.76157805, -2.736286...
[]
null
null
null
null
null
null
5.867579
2.543025
null
CO_5963464893226973779655912
5963464893226973779655912769868821436230860985922872394837240406449554115964079379413875469163823855848374287151822817600966379917620694056691263076090953
12545486662060762557802798513510465452370911578282551650374350370391811405257869727668729647817248962843601903048182515646491775477966231991167736091285425
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.02471398, 3.02591939, -1.82967457 ], [ -4.21245108, 2.12040638, -2.48445323 ], [ -2.83473822, 2.11222491, -2.23476023 ], [ -2.37981751, 2.85993085, -1.15025157 ], [ -3.24040103, 3.69509016, -0.53993858 ], [ -4.52977115, 3.9...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1106", "xxMD-CASSCF_azobenzene_train_state1_1106", "xxMD-CASSCF_azobenzene_train_state0_1106", "xxMD-DFT_azobenzene_train_1102" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4909251469101887169416847
4909251469101887169416847956837626217255711899563468414762478090317700629808870922557256950713733604618886586409182454429430924917653041327560506294470648
2025-04-16T15:43:59
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.878174
[ [ -1.5536062, -2.61518953, 0.32224236 ], [ 2.25776947, 4.62042814, 0.90695175 ], [ -1.4664581, -5.01733581, -1.54268277 ], [ -0.97863004, -0.8457407, 1.55593942 ], [ -0.35990682, 1.25600701, -0.60026635 ], [ 2.05621009, 3.257358...
[]
null
null
null
null
null
null
6.741188
2.727424
null
CO_6399608303461370965053325
6399608303461370965053325445428022900129843374717602839258843443452374353958743805603908736263734912221974585705279007417544062195124494211486774226913361
10880898935208781369923069000127124122701878953633704508107091654845307437692079372652610939415318099524420947397709554495021348916629234853797737717878927
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.13711567, 0.47121972, -3.02809146 ], [ 0.29274289, 0.69106259, -1.74742112 ], [ 1.03191011, 2.04131326, -1.45548976 ], [ 1.22506433, 2.94452832, -2.54808485 ], [ 0.76125233, 2.56421107, -3.80207275 ], [ 0.13682513, 1.305153...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_11075", "xxMD-CASSCF_stilbene_train_state1_11075", "xxMD-CASSCF_stilbene_train_state0_11075", "xxMD-DFT_stilbene_train_11075" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4912867897088057170454807
4912867897088057170454807971302110945074363270364996404160723840485005461596231509163881546286332891070584557717220535293884395387738933295960897901989060
2025-04-16T17:19:41
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,261.471022
[ [ -3.77376357, 4.26800064, 0.10942596 ], [ 3.49998289, 3.93525907, -0.3757949 ], [ -3.09716584, -0.59843329, -0.7304399 ], [ 2.57355194, -3.27723282, 0.28681279 ], [ 5.95524942, -5.17108713, 0.25059946 ], [ -0.37110594, -0.81482...
[]
null
null
null
null
null
null
7.891004
4.106846
null
CO_1291440279684619013825230
12914402796846190138252307209881416558084379696320117277630432444664116177741010293585850295060757287863529634996017558370996533230447616771201900987718100
7980710220135333914546592493940202746372987876410135846690355297293562586814621306346949473565755758254229784603800873681023133976100594055713800759659729
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.69255204, -0.35353387, 0.09010367 ], [ -1.4082748, -0.92262052, 0.03492957 ], [ -0.26007764, -0.00775885, 0.10143169 ], [ -3.01268242, 0.95556606, 0.048719 ], [ -0.26289869, 1.39320696, 0.15479282 ], [ -1.12860328, -1.85269...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_1228", "xxMD-CASSCF_malonaldehyde_train_state1_1228", "xxMD-CASSCF_malonaldehyde_train_state0_1228", "xxMD-DFT_malonaldehyde_train_1228" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4912889174130541361863368
4912889174130541361863368812208935897137495979130831537014527650679457280730296703006363430252819845928628154596997122256036193191288675368822489074615006
2025-04-16T15:43:39
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,566.559315
[ [ 0.04619811, 0.40218461, 1.2271865 ], [ 0.42520376, 0.22213383, 0.12989882 ], [ -0.66501049, 1.16275293, 0.10524413 ], [ 2.25522663, 0.83191468, -0.11178705 ], [ -3.69032116, -2.42743839, -2.44470536 ], [ -1.36401133, 0.3353997...
[]
null
null
null
null
null
null
5.048516
2.277983
null
CO_3227819070332340111344901
3227819070332340111344901647011030561450534124483909816093633802902776249510499256892004464791110041462533782159123111408204669526052365165307671855795391
7422918017614096504854806913691676805512120009635302902070871290969722452555783198817827755499815570932529272169369457284155037722588984779194646545782387
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.1693566, 2.89950243, -1.7201311 ], [ -4.30218318, 2.10756355, -2.44653274 ], [ -2.93532136, 2.06573869, -2.18617625 ], [ -2.43932058, 2.9838701, -1.20887601 ], [ -3.19185147, 3.91310631, -0.50434742 ], [ -4.57992127, 3.7681...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1146", "xxMD-CASSCF_azobenzene_train_state1_1146", "xxMD-CASSCF_azobenzene_train_state0_1146", "xxMD-DFT_azobenzene_train_1142" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4912897658061965963263534
4912897658061965963263534979142281715564564144326017157340117426746381509397146912010303732820356087299661100575172092832107642530168606537317203459399296
2025-04-16T21:27:46
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.045967
[ [ 0.53338005, 1.829635, 0.46702298 ], [ -0.5426979, 4.31090683, 1.87187174 ], [ -5.62908296, 1.67050773, -0.59073362 ], [ 6.78386752, 2.36755763, 1.16791626 ], [ -3.11260342, -2.54576628, -0.07396594 ], [ -1.54319343, -2.9658684...
[]
null
null
null
null
null
null
7.279438
3.655382
null
CO_6237689723787069180395077
6237689723787069180395077648495055567522873506662410348102269967757668263646574787842710442394731056455647267211482605459232608231565634853034698643718761
549115337465772298386081845423486981437765384533048030537555588958242163116238298622988302111767397484421742310992223092066581291140263915910025022190883
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.60385651, -1.07725738, 0.67623771 ], [ -1.31594898, -0.82004176, 0.40797179 ], [ -0.9441735, 0.58847198, 0.71452505 ], [ -2.27343906, 1.32554989, 0.87442357 ], [ -3.53237677, 0.35636451, 1.24190309 ], [ -3.10647847, -1.9504...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_3340", "xxMD-CASSCF_dithiophene_train_state0_3340", "xxMD-CASSCF_dithiophene_train_state2_3340", "xxMD-DFT_dithiophene_train_3340" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4913472063564859336801326
4913472063564859336801326273237539059057895071009583538067232443791241045765049770749674813409050022497999526507225036037675295481530963760355728841970293
2025-04-16T18:10:42
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.469273
[ [ -2.42617275, 8.63284697, -0.57433135 ], [ 12.10530253, -2.57952326, 0.70313693 ], [ -6.04991465, -5.16065858, 1.25173353 ], [ 0.3765778, -5.44454449, 0.37799531 ], [ 3.51571119, 1.40277397, -0.53289119 ], [ -1.90306167, 3.3863...
[]
null
null
null
null
null
null
12.397044
5.782436
null
CO_1073858790550684717491019
10738587905506847174910198307870658215868155476081350120411174006918360798341133857534339845333544553586033341591859757636646985109088028777252296998548253
1571275124194347251576115017344759488736301094646960032250372618881538753207112179971080658562925210317588703280312637690763787530158849033446476087724245
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.71683132, -0.43149606, 0.08315194 ], [ -1.52215985, -0.91244944, 0.06528534 ], [ -0.18304948, 0.09794838, -0.02420607 ], [ -2.88624883, 1.02514069, 0.05123732 ], [ -0.3560624, 1.32463305, 0.19833744 ], [ -1.07261653, -2.077...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_11257", "xxMD-CASSCF_malonaldehyde_train_state1_11257", "xxMD-CASSCF_malonaldehyde_train_state0_11257", "xxMD-DFT_malonaldehyde_train_11257" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4913266241874422181779351
4913266241874422181779351479767112517698700753016645940032122171996494409479515751213443030605847404990874527861763477763314109442204723451017295785462009
2025-04-16T20:58:52
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.225596
[ [ 0.33579239, 0.6959674, -2.21234732 ], [ -0.49868761, -3.0130833, 1.18594639 ], [ -4.59037731, 0.57410686, 2.01923165 ], [ 3.87979576, -4.74993375, -2.7602 ], [ -0.99157826, -0.51428767, 0.99721364 ], [ 0.330014, 0.9374586, ...
[]
null
null
null
null
null
null
9.412699
3.333102
null
CO_6827687499578547906676393
6827687499578547906676393273607601785159937861629395576328600307709640936852077971257336706643953587019057846968724885781479825283553604198103132793845234
10784811630594485749150752521849734353897128402988106992470446815627608770837459282457562471571572692460175396307395236512498742590628998792287534179158563
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.4848586, -1.11369172, 0.71074675 ], [ -1.24700468, -0.57481764, 0.33991493 ], [ -1.06228109, 0.77779243, 0.73974954 ], [ -2.30767462, 1.43714819, 1.28068246 ], [ -3.59405395, 0.26010975, 1.09635433 ], [ -2.91489931, -2.0794...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_4643", "xxMD-CASSCF_dithiophene_train_state0_4643", "xxMD-CASSCF_dithiophene_train_state2_4643", "xxMD-DFT_dithiophene_train_4643" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4913415542656047820897869
4913415542656047820897869948624683660385568192424142198298409410263095670955215040313223699441113747050887675799087812012568039292411184544838060388853735
2025-04-16T17:56:50
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,260.008909
[ [ -2.58811123, 5.42915261, 3.64136113 ], [ 2.74946075, 4.24973771, 1.02863467 ], [ -0.43817167, -0.18402344, -4.95345125 ], [ 0.90917949, -0.817509, -1.48055711 ], [ 0.44594004, -3.35421593, 1.43036722 ], [ 1.13962854, -4.640046...
[]
null
null
null
null
null
null
7.030898
3.686067
null
CO_1583385042325483421205519
1583385042325483421205519218013331120340402972713261948578249672990568386315436896637427869773537263188461952472144708344150666663779323623081498303197656
12548957450079990601574905091546589727800022471595182514366631241742629017676631639948205831631719254213251329896604203191836910164616663610126635116422741
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.70713109, -0.32776815, -0.17802734 ], [ -1.40466157, -0.80452973, 0.00328543 ], [ -0.29488162, -0.02293841, 0.41399124 ], [ -3.02047381, 0.83451221, 0.31361252 ], [ -0.24309038, 1.38701673, -0.16438474 ], [ -1.4858843, -1.7...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_4248", "xxMD-CASSCF_malonaldehyde_train_state1_4248", "xxMD-CASSCF_malonaldehyde_train_state0_4248", "xxMD-DFT_malonaldehyde_train_4248" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4913106460598113021850689
4913106460598113021850689782239400145334669822460899660883611674856559635988041137340517108397078672182591945070918355111613540015228289701391599997593778
2025-04-16T21:12:08
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.871589
[ [ -2.65038275, -4.83502274, 1.29519022 ], [ 5.36144847, -0.50735398, 0.1955922 ], [ -2.57244491, 3.2592381, 0.10311872 ], [ 2.0093667, -1.84736458, -1.38592949 ], [ 1.71202105, 1.110969, -0.40656961 ], [ 0.26593429, 3.02468155, ...
[]
null
null
null
null
null
null
7.02223
3.6211
null
CO_1307203044893199593479341
13072030448931995934793417878010928319360723620816945953121776843813507376897656536931652722815246975999998227390259564950965386236790765907597052275686170
7749477509781705524461370748625668779729304099119308823454915573446503004161505544634894333691935548348900886141554822602938567555171908553269718881036271
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.5860601, -0.9885113, 0.73962147 ], [ -1.34258056, -0.66732946, 0.44848589 ], [ -0.9297601, 0.68312245, 0.69383173 ], [ -2.1887869, 1.46434337, 1.03507822 ], [ -3.67311907, 0.32728205, 1.21616322 ], [ -2.86985613, -2.1346126...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_2193", "xxMD-CASSCF_dithiophene_train_state0_2193", "xxMD-CASSCF_dithiophene_train_state2_2193", "xxMD-DFT_dithiophene_train_2193" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4913788236340399228975065
4913788236340399228975065425829033703102348502556182392478883575566885515518490332694744427407131998782459715966268919069113631757394121629394533468864443
2025-04-17T18:37:27
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,692.322463
[ [ -0.9709089, -5.59145441, 3.73404219 ], [ -1.78508102, -2.25309175, -3.69523633 ], [ 0.98671445, 0.41916159, -1.3314663 ], [ -2.54758092, -2.85756172, -4.68731196 ], [ 1.53356594, -1.38978022, 2.4665288 ], [ -1.69533708, 2.8759...
[]
null
null
null
null
null
null
10.17356
4.248616
null
CO_7031067037990124526103732
7031067037990124526103732941888463391337036563150389514092943370894725224953394826902479520170731818460333871941397042268007001528145083479554648034732572
10231069046493632115634481157720868311179918426529031864739941321638528684663744211343645516202282211407483968050149509751325737246147758650264159677806135
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.02830281, 0.51238164, -3.18560165 ], [ 0.43124975, 0.71371951, -1.82767307 ], [ 0.98997542, 1.87658678, -1.47043423 ], [ 0.97701468, 2.93454288, -2.33638609 ], [ 0.53609974, 2.74186903, -3.65943025 ], [ 0.23537254, 1.4404443...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_872", "xxMD-CASSCF_stilbene_train_state1_872", "xxMD-CASSCF_stilbene_train_state0_872", "xxMD-DFT_stilbene_train_872" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4915093135038047597798914
4915093135038047597798914450630856545393863809032445922802769045310244175649716240594614845691438881911083639749285936956726001093626707884122845427289100
2025-04-16T18:04:40
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.082935
[ [ -1.07604325, -0.24679064, -0.0141196 ], [ 0.56802063, -1.27154034, -1.83070381 ], [ -1.51613206, 4.9584803, 2.34160153 ], [ 5.47140183, -5.64233311, -0.95033632 ], [ -2.17579199, -3.26472492, -0.40339665 ], [ 0.11838363, 0.667...
[]
null
null
null
null
null
null
7.916773
2.947663
null
CO_1025368976739324143765436
10253689767393241437654369734193218158225453994577333406620376147101280926744461520521618842887189168339160540700397258025195179717844655996224097133281946
9623308162752969759096210203896946625758276295971098776030228837445307055158540369743008994552422607344375892398268225146448504346324559110163039349796981
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.56339102, -1.13846297, 0.68390146 ], [ -1.25849131, -0.80328621, 0.49155156 ], [ -1.08186832, 0.58456895, 0.60778702 ], [ -2.34664757, 1.43379608, 0.86538983 ], [ -3.58964185, 0.36894674, 1.17335186 ], [ -3.06757027, -2.077...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_7325", "xxMD-CASSCF_dithiophene_train_state0_7325", "xxMD-CASSCF_dithiophene_train_state2_7325", "xxMD-DFT_dithiophene_train_7325" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4915411220269743813924157
4915411220269743813924157085458793260136994881020617453235088672119212618666376360459422576561048339629737456774290218181742815321768106373015728397167382
2025-04-16T17:31:20
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.66387
[ [ 3.46191976, -4.55801176, 0.3035523 ], [ 4.94804233, 4.02471577, 0.23588269 ], [ -7.9973119, -1.56217565, -2.10078643 ], [ -1.01976164, 4.47765296, 0.39852354 ], [ 6.9223782, -2.49318837, -0.17192651 ], [ 0.10818405, -0.8891898...
[]
null
null
null
null
null
null
8.414909
4.601129
null
CO_1224312967772396961554033
12243129677723969615540334644867448098111769419122626759937654205293411633633021294920248842545644674439808630897525690975649827994770948005705534413380824
7012806866697141801549383368580289357645407270457621529204731801034627114692506988938611744528447505839156783976666583816975191260514873559701368620983516
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.78554924, -0.27095356, 0.02601398 ], [ -1.50015191, -0.95337762, 0.06123485 ], [ -0.02346711, 0.03736721, 0.14503329 ], [ -2.90204099, 0.92641203, 0.07966768 ], [ -0.40478066, 1.37007737, 0.14120818 ], [ -1.34379579, -1.968...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_8888", "xxMD-CASSCF_malonaldehyde_train_state1_8888", "xxMD-CASSCF_malonaldehyde_train_state0_8888", "xxMD-DFT_malonaldehyde_train_8888" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4915248919850169244996553
4915248919850169244996553305285848975941787863615873933519952974129891384100256382593770114980254660039538481595558151264644720079367602707894057838065253
2025-04-17T18:37:27
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.627461
[ [ 4.23575036, -0.22258175, 0.76508114 ], [ 0.4767985, -2.41572423, -2.84673635 ], [ -7.29424128, -2.48428658, 0.6376183 ], [ 2.5700381, -1.5115407, 0.77624723 ], [ -1.034733, -0.87733083, -1.33404316 ], [ -0.18776029, 1.09269324...
[]
null
null
null
null
null
null
8.927938
3.285609
null
CO_9307964480625194325284537
9307964480625194325284537969364790919341002579054192419484502670813979605771361048886822882586213461733882268960347510540296427896023267089395855792429324
9552975722936678779374285208128306836931687655822309569065335262827095108851141088013082406894004882842651662439652685353593393965474401552878131958435836
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.69345381, -1.06120187, 0.50818898 ], [ -1.27183861, -0.75875769, 0.52019881 ], [ -0.95648222, 0.64784663, 0.74418537 ], [ -2.17931867, 1.35334266, 0.89206424 ], [ -3.55034464, 0.37515083, 1.27066706 ], [ -3.09135777, -2.053...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_10155", "xxMD-CASSCF_dithiophene_train_state0_10155", "xxMD-CASSCF_dithiophene_train_state2_10155", "xxMD-DFT_dithiophene_train_10155" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4915980968273566444170114
4915980968273566444170114080959813866140531675072597380837865114206977067542001662035955849706529647349716727118956771871032076349945374882779967362523065
2025-04-17T17:56:16
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,565.023647
[ [ 3.93620758, -0.55909987, 2.0138912 ], [ -0.95571747, -1.04382893, -0.74704701 ], [ 0.85162961, -2.12433703, -0.90335607 ], [ -1.60569228, 1.32674248, 1.39991318 ], [ 1.25995386, -2.11439419, 0.66129535 ], [ -1.17775268, 4.1137...
[]
null
null
null
null
null
null
8.010564
2.894129
null
CO_8748806063365917783257929
874880606336591778325792997704431654767533082829459118202053584727703540682443797366874399180214033052404143230245900832132386323194530975847153434873048
14624086418621160713276186300488385522869989125852405918113826601692409081958993563586362190487704091599112423953910056534859809766692408498223341884900
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -4.85345923, 3.14888691, -2.09792999 ], [ -3.98872578, 2.24202144, -2.67373402 ], [ -2.69634772, 2.09956906, -2.19702633 ], [ -2.37192348, 2.76507449, -1.02224733 ], [ -3.27898647, 3.75470584, -0.45128601 ], [ -4.53126852, 3.8...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1858", "xxMD-CASSCF_azobenzene_train_state1_1858", "xxMD-CASSCF_azobenzene_train_state0_1858", "xxMD-DFT_azobenzene_train_1854" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4922512630174212860426687
4922512630174212860426687401466407771404331682197223548224248792668897306869298208865481197638137831234973156609856468919025101236020389741939730831511301
2025-04-16T18:40:35
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.917844
[ [ 0.11338571, 1.27739719, -0.14958715 ], [ -1.22918551, 0.18583414, -0.74455002 ], [ 1.73557247, -1.69278692, 2.12483912 ], [ -2.16094893, 1.33962156, -1.86016279 ], [ 1.92643993, 0.9214131, 0.41857077 ], [ -0.18685439, -1.93378...
[]
null
null
null
null
null
null
7.327819
3.037331
null
CO_6980225175913045375122338
6980225175913045375122338562894183010035796757650443077735497531250287940668575295883822916779348160806632395136376499223453591074525488847913641525558903
6250388339201512310359066954634885507887089441453573420099783712639588411192064844029482299672363522738651472631984169691141783414945351022290457552134225
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.10464216, 0.32449205, -3.08801973 ], [ 0.36458213, 0.64673912, -1.80607549 ], [ 0.91113393, 1.97614023, -1.56266909 ], [ 1.0933343, 2.9801787, -2.51965899 ], [ 0.53109687, 2.62781145, -3.84732791 ], [ 0.01778983, 1.35829353...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_4826", "xxMD-CASSCF_stilbene_train_state1_4826", "xxMD-CASSCF_stilbene_train_state0_4826", "xxMD-DFT_stilbene_train_4826" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4922370760618908502981797
4922370760618908502981797074313077665400790512487907816418315447128836704063485959604855345301012459239585054164488768383492780551881188082300891551598236
2025-04-16T17:13:46
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,695.093974
[ [ 0.01978094, 2.00281774, 1.02985765 ], [ 0.7022453, -1.14523861, 0.93277252 ], [ -1.08666613, -3.9942427, 0.43775465 ], [ 1.36682966, 4.16092361, 5.55089143 ], [ -0.35840172, -1.24019245, -1.57070119 ], [ 0.21532432, -0.5603319...
[]
null
null
null
null
null
null
7.737174
3.151791
null
CO_7343696463652249447166173
734369646365224944716617337429889486510357804923684772263513433526444007123370753166691922035786773179776341436672814402564384742154202960932509331527044
1598120501054833049007680634288584752924815645993358840686601573031390546071390768782359563368325559539852983902928845071957133978353323616797616387648077
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.03237427, 0.38614419, -3.17121649 ], [ 0.03689562, 0.80194917, -1.8173898 ], [ 0.72947685, 2.02611124, -1.43015257 ], [ 1.02965465, 2.83592271, -2.49862756 ], [ 0.8447581, 2.60225301, -3.76935188 ], [ 0.39203714, 1.35692687,...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_3525", "xxMD-CASSCF_stilbene_train_state1_3525", "xxMD-CASSCF_stilbene_train_state0_3525", "xxMD-DFT_stilbene_train_3525" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4922675998735447401151615
4922675998735447401151615240698105239462748673040239892068991979011520746219424409597800708688013355017364668410561657401672976531785969094819493218409414
2025-04-16T16:08:23
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.107862
[ [ 1.50429173, 2.05983764, 0.29808608 ], [ -2.53835234, -1.62342426, -2.59988067 ], [ -1.2046943, 1.3894441, -1.27902544 ], [ -0.43250879, 1.59118192, -1.70459127 ], [ 2.61771056, 2.90505669, 3.36048318 ], [ -2.36940744, -4.90561...
[]
null
null
null
null
null
null
5.799161
3.071536
null
CO_7006857341026172223766443
7006857341026172223766443377100805754736360919426537629700081727994803861367593889624828531474996641714786936927922773124096377422551011709067964683113669
6916760691638940304669156915216056324430252478469052144276704014210121011005631203013435086544450400138722106977544675676315158801987380788835088591420321
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.0952297, 0.44486087, -3.13826557 ], [ 0.47357056, 0.5675453, -1.85441734 ], [ 1.03556812, 1.77033828, -1.45591027 ], [ 1.10211444, 2.84938096, -2.35556284 ], [ 0.56982951, 2.69480641, -3.6754244 ], [ 0.10631303, 1.55229488,...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_6906", "xxMD-CASSCF_stilbene_train_state1_6906", "xxMD-CASSCF_stilbene_train_state0_6906", "xxMD-DFT_stilbene_train_6906" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4922635005102531670990102
4922635005102531670990102511624518128854265395773651274034706896992683193159926010659847183688506521834997339004397668122066977566195960886268129739449643
2025-04-16T15:41:03
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.370609
[ [ -2.09544236, -3.10799984, -2.23704146 ], [ 1.03770428, 0.84717519, 1.66276705 ], [ -1.4129747, -0.97408779, -5.09426566 ], [ 0.06265949, 1.04321455, 3.74686226 ], [ -1.29062288, 3.00597919, -2.43046682 ], [ 0.15847426, -2.4523...
[]
null
null
null
null
null
null
10.76741
4.358038
null
CO_9901101783232289524101332
9901101783232289524101332476279782532734638443061433566870890828441620424821906681596903960041224949584965476435322741341381618455515758855407261537251331
11079249739938742500839618873091753823691478557787051666215925611033697340869779293445297865405895198283735650835431384125285287129520877674916568512288193
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.11652948, 0.41230457, -3.0564395 ], [ 0.37791469, 0.6623169, -1.81024482 ], [ 0.93950978, 1.95183734, -1.48307721 ], [ 0.95223131, 2.90129104, -2.58161655 ], [ 0.56326733, 2.56239011, -3.83720932 ], [ 0.01188462, 1.35322611...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_6016", "xxMD-CASSCF_stilbene_train_state1_6016", "xxMD-CASSCF_stilbene_train_state0_6016", "xxMD-DFT_stilbene_train_6016" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4922238820097272160051529
4922238820097272160051529357642170195864327303208419580242748237142174846493904791869899263397571456169604587998527109600900635749260030879928484675785787
2025-04-16T21:52:07
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.451344
[ [ -1.44263963, -1.75450657, 0.10390586 ], [ 2.48282592, 3.31468279, 0.7263101 ], [ -1.59496949, -3.57117023, 1.27450403 ], [ -0.6005116, -0.25269554, 0.12603194 ], [ 1.46523218, -0.12297918, -1.27936666 ], [ 1.6259008, 4.1998110...
[]
null
null
null
null
null
null
6.672587
3.055946
null
CO_4160269029424314397118466
4160269029424314397118466917129796564762939864952587345317685644950070859010224549189234417130566613958069472647316023377924840514156437352738350740653347
2720454010237822108082100227931203657945940101115259009616826232957270190753207025493588220658092480837357870777327704569151747679888485726431885399244640
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.11144131, 0.53480497, -3.08892284 ], [ 0.1935314, 0.77819836, -1.78970888 ], [ 0.97030225, 1.95769767, -1.45695099 ], [ 1.20542261, 2.90766484, -2.44202423 ], [ 0.98180348, 2.63058601, -3.78058747 ], [ 0.40899993, 1.3247593...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_3573", "xxMD-CASSCF_stilbene_train_state1_3573", "xxMD-CASSCF_stilbene_train_state0_3573", "xxMD-DFT_stilbene_train_3573" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4924097233338725761291603
4924097233338725761291603156735885544822430403226431250562269472221996152571990208074608030846357147753210322046593701483103218638030366661125855899088726
2025-04-16T17:12:08
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,692.953229
[ [ -0.1992772, -0.46635613, -3.37558178 ], [ 1.53149889, 1.8276566, 4.08565355 ], [ -0.14301361, 0.72636758, -4.4383238 ], [ 2.24060945, 3.24088634, 6.1024913 ], [ -0.39333809, -0.95355741, -6.2990665 ], [ -0.62432882, -1.1582317...
[]
null
null
null
null
null
null
8.27231
3.399928
null
CO_4190054053783401279007610
4190054053783401279007610998635185201053268748642095116470946665243239126575755836559200826325888451155562855694575462499008652305047024905740097848627933
7523292100572916547990079412061178058097508656762984574738248451728666701957836411167797114782162216701282327919121656493942197827339676046011254366685720
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.12217142, 0.41847371, -3.0970376 ], [ 0.28960726, 0.67920442, -1.86468093 ], [ 0.95562766, 1.87162354, -1.42433774 ], [ 0.97166582, 2.88584664, -2.52023088 ], [ 0.60994885, 2.63796239, -3.75861838 ], [ 0.09495257, 1.3817332...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_12460", "xxMD-CASSCF_stilbene_train_state1_12460", "xxMD-CASSCF_stilbene_train_state0_12460", "xxMD-DFT_stilbene_train_12460" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4924524695318627384051466
492452469531862738405146639665118616014301042958325647577005808494664112093744122190627417416486912701096224182275685304579675586164483738241869047080191
2025-04-16T18:33:20
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,692.377175
[ [ -2.26161761, -2.09017137, -0.08062198 ], [ 2.427997, 1.75952617, 2.65997085 ], [ 1.66583538, -2.63886497, -2.07457864 ], [ 2.0025455, 2.25600187, 2.13841868 ], [ 1.83704333, 5.43885555, 0.814339 ], [ -3.07588154, -4.45828527, ...
[]
null
null
null
null
null
null
8.021816
3.243829
null
CO_1155413295268636032649572
11554132952686360326495722775996813188788083408295959371950970874537190173998844536695081637251121245356466828836934089383596119958062314797956405876158907
4866199652008732229565380908643673129103302125570835528052950735581897316639862133028665557988174177904647195135168831452557974014718753226681582960279708
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.02794523, 0.36164246, -3.1294898 ], [ 0.40097351, 0.51875213, -1.84813789 ], [ 0.88350809, 1.89991972, -1.52977566 ], [ 0.77272096, 2.82961592, -2.57960474 ], [ 0.28986136, 2.54449806, -3.84667124 ], [ -0.18990129, 1.361211...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_3133", "xxMD-CASSCF_stilbene_train_state1_3133", "xxMD-CASSCF_stilbene_train_state0_3133", "xxMD-DFT_stilbene_train_3133" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4921136886284633837526836
4921136886284633837526836094161570145697915472365826456727244559794641375790563197623114280647324004149747130634166722953982618658914290570663151041749240
2025-04-17T18:48:22
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.631488
[ [ 1.68391229, 1.54181947, -0.7622717 ], [ -8.7064975, 5.1135294, 3.39906501 ], [ 1.17850448, -2.08786532, -0.08891285 ], [ -1.17072005, -2.03578841, -0.9405926 ], [ 2.71699206, -1.09983113, 0.2637813 ], [ -0.18622484, -0.0913193...
[]
null
null
null
null
null
null
10.653869
3.769579
null
CO_8429579021480444375818737
8429579021480444375818737690769099449684665617842946185062778988610851110952781926361866941799607963182985927690005314999897895739705745548367595544757464
12534077889998487583431560061235011477763790022756713685464905303484712212167927591441446404588659666571334985453318475544958880700069792961054251082919200
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.52295307, -1.11984855, 0.73239866 ], [ -1.18237878, -0.73496904, 0.48369246 ], [ -1.01151425, 0.72723512, 0.70202414 ], [ -2.13187836, 1.38734981, 1.12785231 ], [ -3.67288413, 0.35273238, 1.07554202 ], [ -2.95884532, -2.101...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1010", "xxMD-CASSCF_dithiophene_train_state0_1010", "xxMD-CASSCF_dithiophene_train_state2_1010", "xxMD-DFT_dithiophene_train_1010" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4925436158574817156149591
4925436158574817156149591992310681327021579790623891178568471393711948636181791327231670435888346876795825836156512564350529034116393725674386412608652544
2025-04-16T20:44:25
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.820948
[ [ -1.4510521, -2.34569267, -2.09736315 ], [ 2.01176838, 0.57378273, 1.9901855 ], [ -7.75496729, -0.42766606, 2.14538388 ], [ 3.41098165, -2.38988803, -1.78209618 ], [ 1.10839027, -0.00232341, 0.4972978 ], [ 0.34362947, 2.1840127...
[]
null
null
null
null
null
null
8.057611
2.658986
null
CO_1839499982381881325238753
1839499982381881325238753431125436242151686223016007877618809912400972288346102709924854005929954997102628092880043595969731240756122579660883783074508672
10733552593607175113580581074107941490326720751160750991961744404893616697452889397720956655249723852754737163698201370170573893892481517660509410572511816
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.48074536, -1.13780032, 0.71418335 ], [ -1.250622, -0.67061247, 0.40485785 ], [ -1.03939452, 0.7762211, 0.6845266 ], [ -2.3958334, 1.37054564, 1.04733323 ], [ -3.72830296, 0.15420228, 0.92406497 ], [ -2.7990787, -2.2252727, ...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_7056", "xxMD-CASSCF_dithiophene_train_state0_7056", "xxMD-CASSCF_dithiophene_train_state2_7056", "xxMD-DFT_dithiophene_train_7056" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4925058766953362455379685
492505876695336245537968500378550284323863660579903595757621526598813106545013071446061086827339182075958952423536052842062473843828598246327550283327604
2025-04-16T19:49:42
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.970846
[ [ -0.44036763, 4.01768742, -3.17398046 ], [ 1.34534701, 1.14240847, 0.18943239 ], [ -3.89118027, 0.29435502, -1.61505409 ], [ 1.0995828, -2.93394458, -0.49858554 ], [ -0.95744559, -2.82174458, 0.1942857 ], [ 0.77914352, 0.934827...
[]
null
null
null
null
null
null
5.139055
2.871435
null
CO_1229342587592839876865134
12293425875928398768651343735099916317855781926627098550749823847190023425795509823791038160737878343703606993389236644390722472718055094543278715407130590
6565930622134283359326771594241067488237825301830215811002901573874618742387744312150990707148433796652460557697918887208737869114815199972715997809944668
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.75706501, -0.28534366, -0.09724164 ], [ -1.41484166, -0.79426334, 0.00386329 ], [ -0.2732428, 0.02924844, 0.28570382 ], [ -3.22824403, 0.79383735, 0.43407314 ], [ -0.01599361, 1.36717821, -0.12697 ], [ -1.4073124, -1.892518...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_9934", "xxMD-CASSCF_malonaldehyde_train_state1_9934", "xxMD-CASSCF_malonaldehyde_train_state0_9934", "xxMD-DFT_malonaldehyde_train_9934" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4925630458628681586000641
4925630458628681586000641053962340481668857594644677874703660283151186935636137800990012228982561296993206535843954826368868468618326347453029164288713532
2025-04-16T19:57:50
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.602052
[ [ -10.08843347, 8.32968285, -4.53834437 ], [ 9.52360289, -0.37536321, 0.2664877 ], [ -7.72983197, 0.94183302, 1.18923471 ], [ 2.16237216, -5.97572708, 0.39118844 ], [ 3.94785078, -3.64524474, 2.62465865 ], [ 0.53640868, -1.05095...
[]
null
null
null
null
null
null
13.847623
6.359606
null
CO_6732422414922256353764569
6732422414922256353764569537614965240718111571908964253050483688898798366164115361619464022705667582834985158188162586494301337962102537970895717123388
2235581283573976024189244720368573751155746479117157645267212075739802597026552367129945896922532474944357012583674102839397212871970702757044091869620054
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.68174432, -0.40835113, 0.05555948 ], [ -1.44261773, -0.76385298, 0.10778313 ], [ -0.2161213, -0.00862522, 0.05428082 ], [ -3.15357339, 0.92376998, 0.14427332 ], [ -0.17140745, 1.35048359, 0.14862003 ], [ -1.29455977, -1.791...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_2309", "xxMD-CASSCF_malonaldehyde_train_state1_2309", "xxMD-CASSCF_malonaldehyde_train_state0_2309", "xxMD-DFT_malonaldehyde_train_2309" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4929115585858882180456737
4929115585858882180456737351608577480891399858049776664744343612650148752015992564950712084059000035874054578475785213734755462237329694972792936832767149
2025-04-16T18:27:49
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.477996
[ [ 2.69771429, 1.61844938, -1.87870251 ], [ -3.46859631, -3.21519359, 1.1873549 ], [ -3.2958851, -0.96615354, 1.55098802 ], [ -2.56696729, 3.11005106, -2.44264624 ], [ 1.48277348, 0.47344995, 1.28332805 ], [ -0.68502126, -0.04387...
[]
null
null
null
null
null
null
6.637832
3.21798
null
CO_9016002349765366579980734
9016002349765366579980734986968290473229042737253242256762791730515303389194928661218243134634647441754862145201508063412165793678227081129165102134198784
8266014765919649451077535280767866508881651513556966197234836571641096605229102720988445977132063359440284999060713545990893205465997182638161370356976013
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.51546227, -1.10715832, 0.79556509 ], [ -1.2262533, -0.56295596, 0.53730392 ], [ -0.99911894, 0.79592305, 0.7365094 ], [ -2.20855672, 1.38220225, 1.16030223 ], [ -3.70244017, 0.21958696, 0.9060642 ], [ -2.68245983, -2.152023...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_9072", "xxMD-CASSCF_dithiophene_train_state0_9072", "xxMD-CASSCF_dithiophene_train_state2_9072", "xxMD-DFT_dithiophene_train_9072" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4929024012882411823217490
492902401288241182321749054215753679963675978932563619263794557818232672635713807291938550946390135585589561769360242217748319563052988033894686580006695
2025-04-16T17:18:49
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,150.977942
[ [ -1.00207556, -1.7655228, -1.12674414 ], [ -3.73569491, 3.5248689, 3.76932297 ], [ -4.07337618, -1.12240387, -1.35231504 ], [ 3.0340648, -6.35306122, -1.51887085 ], [ 1.40438403, 0.5298659, 0.85915079 ], [ 1.71180386, 2.2235375...
[]
null
null
null
null
null
null
7.545409
3.768436
null
CO_7106881496171295293210588
7106881496171295293210588314109892682578436256530767947532195012718680101594978886496190362516835016379524744781503759615157038832496409450773864407141469
9003716876448254829826590886757617035717717167887975570767106036142099019489756447000400522403433188945205312972099616765327619552439382137175804149925892
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.457403, -1.09483575, 0.71913563 ], [ -1.19570533, -0.64198349, 0.37286508 ], [ -1.06613475, 0.81120973, 0.83522093 ], [ -2.33103735, 1.50405153, 1.18850391 ], [ -3.67754019, 0.24635926, 0.98177299 ], [ -3.00756061, -2.14274...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_8251", "xxMD-CASSCF_dithiophene_train_state0_8251", "xxMD-CASSCF_dithiophene_train_state2_8251", "xxMD-DFT_dithiophene_train_8251" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4929857123512859436110485
4929857123512859436110485633178786148202258085742950168715433060045517916480050738505220508176225468118976608440804302474547892884838205915284069275135449
2025-04-16T17:29:28
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,695.141678
[ [ -0.7970533, -1.2246075, -1.00074161 ], [ 0.63560933, 2.45100377, 2.00516862 ], [ -0.63043007, -4.42750248, 0.47292982 ], [ -0.2041785, 1.96463753, -1.21364125 ], [ -3.33524819, -4.79105806, 2.51686022 ], [ 2.81624282, 2.662845...
[]
null
null
null
null
null
null
6.592169
2.944738
null
CO_4401162716919811667570110
4401162716919811667570110812143761288552554432710865657167685625712253815872630672313150296039244813027019272888332865299386299892668485725539506068909973
10757867025987757163279808065965447530194736220769288716209752318855739905231185501144275513131230594459421867708138648662950843322050572356459288904322967
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.18399345, 0.52764573, -3.13718186 ], [ 0.28874454, 0.54272643, -1.85145135 ], [ 0.9797139, 1.81172209, -1.4435886 ], [ 1.24006202, 2.70952895, -2.41764687 ], [ 0.90034041, 2.53386524, -3.73288293 ], [ 0.06893631, 1.45080624...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_7759", "xxMD-CASSCF_stilbene_train_state1_7759", "xxMD-CASSCF_stilbene_train_state0_7759", "xxMD-DFT_stilbene_train_7759" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4929533412972952161238159
4929533412972952161238159372073478699634202646824326929817950038304759028188555348672418309278520493665290425428431958380740981891844215445963108322243653
2025-04-16T15:42:26
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.314443
[ [ 3.69789742, -3.09848625, -1.41290035 ], [ -0.97465932, 2.05865951, -1.07817036 ], [ 0.03824333, -0.31253664, 7.31405473 ], [ -1.66472592, 0.45047692, 0.2897762 ], [ -1.96353229, -0.13389471, -1.83185361 ], [ -0.23743784, 0.028...
[]
null
null
null
null
null
null
7.320829
3.271766
null
CO_6583793989013836045682275
6583793989013836045682275252333391364970152748362627209938324115248351756950419864254516308012628308589452667701706311744638323816502069683699419772601765
9177214366422754563989466887355095688881994390540510983563750986285334269516076887752957770897282218101459763664875112251663515733189733243326473290039158
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.88852009, -0.3636564, 0.1032441 ], [ -1.38389164, -0.6839476, 0.27258123 ], [ -0.57631493, 0.2965762, -0.31048966 ], [ -3.11670535, 0.72341073, -0.4317389 ], [ 0.22518162, 1.14336953, 0.68919816 ], [ -0.91496616, -1.3845683...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_1109", "xxMD-CASSCF_malonaldehyde_train_state1_1109", "xxMD-CASSCF_malonaldehyde_train_state0_1109", "xxMD-DFT_malonaldehyde_train_1109" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4928580040172644343304977
4928580040172644343304977903262419150985698030281488760321652207845203901199148886272076482847015173741985706436988024412050210539225661632267653841609465
2025-04-16T22:03:29
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.489022
[ [ -2.87554909, -1.98011964, -4.72622581 ], [ 3.89080872, 5.41795818, 2.80760961 ], [ -2.24307152, -0.45768706, -4.76079855 ], [ 1.96422266, 1.15831373, 1.88386476 ], [ -2.27526135, -0.87780786, -2.59343254 ], [ 0.87741494, 0.985...
[]
null
null
null
null
null
null
9.891742
3.663455
null
CO_3324003747026877022453166
3324003747026877022453166689398930371322104290519571908528092261175003464488395265238268632885138666752866587890673156009154828736318458008531269323935355
7014388354371256543548559169779353319496362216747618460013962588334847536488593324777808515547542079798286834094598161360424774637651953773661185396342375
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.01312805, 0.42370558, -3.12214942 ], [ 0.32801029, 0.64297576, -1.90051171 ], [ 1.05450918, 1.84170016, -1.48572974 ], [ 1.09645322, 2.86330451, -2.52712573 ], [ 0.55415976, 2.65067282, -3.76074591 ], [ -0.10085843, 1.40665...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_10063", "xxMD-CASSCF_stilbene_train_state1_10063", "xxMD-CASSCF_stilbene_train_state0_10063", "xxMD-DFT_stilbene_train_10063" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4938417544906196343916173
4938417544906196343916173928147244741761507590850573083927899624357241515503875740676645347568971086046421905868553575483674570422065473418608901295103027
2025-04-16T21:12:08
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.794446
[ [ -0.58912126, 3.64573752, 7.30565299 ], [ 2.49641713, 2.12066427, -0.97984149 ], [ -5.6026914, 0.5810807, -1.70117285 ], [ 1.68938382, -3.03014039, 0.43384925 ], [ 0.31667901, -2.6417383, 1.36756542 ], [ -0.68284211, -1.4835213...
[]
null
null
null
null
null
null
8.186027
3.97613
null
CO_1128231835369056081673225
11282318353690560816732253137301877118196785857503229341503472258881539287071414550195437013177538769795545684639431294074302858676130088266693659923323164
7785542373225912472175398925021295212521779511319381735614094121498626070757730232468821253377862802803256691714016791555621102173548500066896623974151021
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.6536897, -0.17575369, -0.24720561 ], [ -1.37480771, -0.70629771, 0.26808437 ], [ -0.1614322, 0.00346771, 0.26991113 ], [ -3.43001961, 0.63481065, 0.45148894 ], [ -0.13824792, 1.33853914, -0.27745168 ], [ -1.1290946, -1.7200...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_12744", "xxMD-CASSCF_malonaldehyde_train_state1_12744", "xxMD-CASSCF_malonaldehyde_train_state0_12744", "xxMD-DFT_malonaldehyde_train_12744" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4938810885073038969914118
4938810885073038969914118280736592919589756481110509693998554051803316684236192112662849347088376236727204742775272032285626913077690290127806330294542455
2025-04-16T17:44:01
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.359347
[ [ -0.39637614, 4.59305327, -4.61370985 ], [ 2.35854738, 5.87586293, 0.28467275 ], [ -4.7073774, -3.08290884, 2.42690301 ], [ 0.57583537, -2.29010752, 1.78744062 ], [ -0.04990935, 2.14225097, -1.2084482 ], [ 1.06145002, -3.206311...
[]
null
null
null
null
null
null
6.522237
3.812592
null
CO_4416911383825382886897922
4416911383825382886897922646671811083785111609370211188349332218975881738589355122349046718044740277926866545049699085621269877749608620524059148130131852
646740673512177572087538773590706030341272140177824339904131337149103433814211536707600071250170132893673167820562510446810208218088567926828100595403547
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.78444711, -0.34606788, 0.24837801 ], [ -1.38440615, -0.90095623, 0.0577852 ], [ -0.15814559, 0.03791021, -0.11607679 ], [ -2.97825813, 0.92318079, -0.0344336 ], [ -0.34869143, 1.31648039, 0.30573229 ], [ -1.50893533, -1.876...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_9432", "xxMD-CASSCF_malonaldehyde_train_state1_9432", "xxMD-CASSCF_malonaldehyde_train_state0_9432", "xxMD-DFT_malonaldehyde_train_9432" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4938522642378064106740764
4938522642378064106740764091853423647408688185491446372223229598292962656028689710954787745900702098534217640603014757755263856669481921533377077920531434
2025-04-16T22:03:29
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.595904
[ [ -10.13372113, 8.30841897, -4.56264454 ], [ 9.42094747, 0.57703341, 0.46703477 ], [ -7.78732239, 0.87559861, 1.22536177 ], [ 2.15535158, -5.98532735, 0.38399457 ], [ 3.43358656, -3.02671604, 1.99219098 ], [ 0.65017331, -2.02793...
[]
null
null
null
null
null
null
13.875873
6.263585
null
CO_1008416146103355036772320
10084161461033550367723206746227153412575170144871144938220834890696787186142826692634639847398180237610183809933929343768955866770513358005731392396146965
3353851510857533028577808593160099347001868708909525887951712360406588978115296890517286959215273442588236946630216821234569558997181652740549476037100096
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.68084534, -0.4082902, 0.05609294 ], [ -1.44270448, -0.76440878, 0.10755838 ], [ -0.21783567, -0.00700087, 0.05184409 ], [ -3.15248033, 0.92364884, 0.14403878 ], [ -0.17175995, 1.34843698, 0.15018341 ], [ -1.28972705, -1.769...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_2308", "xxMD-CASSCF_malonaldehyde_train_state1_2308", "xxMD-CASSCF_malonaldehyde_train_state0_2308", "xxMD-DFT_malonaldehyde_train_2308" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4938386535200683361587844
4938386535200683361587844688580570604261171935157547221162501391698165753360965656277596131321718807515647323504958946537126569654047246610136521159530352
2025-04-16T21:14:40
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.475437
[ [ 3.00085064, 2.3850217, 1.03554873 ], [ -7.092707, 0.43962812, 0.72852753 ], [ -1.93016866, 4.09162732, 1.443672 ], [ 0.69817975, -3.2804633, 0.81297627 ], [ 1.65834497, -0.50983828, -1.69951235 ], [ 0.04030291, -0.86403119, ...
[]
null
null
null
null
null
null
7.143565
2.948147
null
CO_9504435028354926102491640
9504435028354926102491640553679679066425854807847282173584508500868839812943818840232833073418432336780088946812344575786901908307285391348539373364733091
8258065281843616786438925522080050273247836862897581880730186504059486963553160275421344004780266733680295565819694130344528006176685924829118544150771105
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.6080912, -1.15455935, 0.36183242 ], [ -1.18033939, -0.75665287, 0.30525439 ], [ -1.01925631, 0.59848011, 0.66210263 ], [ -2.29111995, 1.36837368, 1.00110741 ], [ -3.66266629, 0.14017491, 1.15726971 ], [ -3.14322362, -1.9697...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1540", "xxMD-CASSCF_dithiophene_train_state0_1540", "xxMD-CASSCF_dithiophene_train_state2_1540", "xxMD-DFT_dithiophene_train_1540" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4938637645256792333485832
4938637645256792333485832774755883317050396879153079023304108716570249950576235861254906093530890765604320352583476030470960036340732840312465551041131568
2025-04-16T16:05:18
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,692.989089
[ [ -1.07806158, 0.81555138, -3.47919162 ], [ -0.88162356, -0.34826116, -0.95822189 ], [ 3.08701521, -1.89179426, 3.24008018 ], [ -1.96632692, -4.80704302, 3.25102802 ], [ -0.72574845, -0.47307738, -3.52737345 ], [ -0.88415903, -3...
[]
null
null
null
null
null
null
6.875279
3.502306
null
CO_1255605145896975239375657
12556051458969752393756571962375764893492027523664642585441082402914876503106250077039887429658460933049867094841143199163518226936494182047820018375159974
7954720861217141659389868963117114274701760766157194381926765918977855180128770816315643063131140638056706826670072421489540041072727478968768881955981837
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.09101592, 0.34064228, -3.09014324 ], [ 0.27838293, 0.68146985, -1.77249664 ], [ 0.83569906, 1.98103524, -1.56578241 ], [ 1.07017924, 2.99139806, -2.58434928 ], [ 0.58432781, 2.62302035, -3.77837183 ], [ 0.07303318, 1.374373...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_444", "xxMD-CASSCF_stilbene_train_state1_444", "xxMD-CASSCF_stilbene_train_state0_444", "xxMD-DFT_stilbene_train_444" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002464443881831360937738
10024644438818313609377388519317816721202201598753588765198201011133349701589098125333076098550236422823677140313662089642748507938619314929546739238794661
2025-04-16T17:24:18
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,695.469608
[ [ 0.99101237, 5.89012855, -4.33731053 ], [ 1.18385746, 0.18053808, 0.98594825 ], [ -0.11736763, 3.20665467, -1.2642751 ], [ 0.22952296, -3.71352394, 2.91748177 ], [ 0.60065478, 4.77424573, -3.04641129 ], [ -1.42218859, -3.487013...
[]
null
null
null
null
null
null
7.381598
3.538473
null
CO_1223771298296753497683568
12237712982967534976835687032932325778519266411650369660295243721186275208559636597925394450912608743554341788949736308391454637803648275457071506169480743
1946913791418444356086428022443614475799483801431688920981010280010932893623073806617063959653945902879074173238411374516412176935762182743053304520053359
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.06413478, 0.34313849, -3.011746 ], [ 0.3472152, 0.73053263, -1.80476083 ], [ 0.92778005, 1.95591874, -1.52307028 ], [ 0.96944909, 3.01404837, -2.54737238 ], [ 0.59822658, 2.55321971, -3.77969668 ], [ 0.07107959, 1.35821612,...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_2015", "xxMD-CASSCF_stilbene_train_state1_2015", "xxMD-CASSCF_stilbene_train_state0_2015", "xxMD-DFT_stilbene_train_2015" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002547405041225864386708
10025474050412258643867080125896411781595388144841643922105250780170359533308048929468289562828915270137717026936174704512073105130023533642656659980782582
2025-04-16T20:57:06
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.471472
[ [ -0.98732876, 2.52387404, -6.24926886 ], [ 1.09669674, 0.65781505, 5.82870728 ], [ 3.27452046, 3.62086952, -3.10574677 ], [ -2.01730867, -3.00360966, 5.99595925 ], [ -1.70845963, -0.2765376, -4.86496296 ], [ 1.16727578, -2.9621...
[]
null
null
null
null
null
null
7.003052
3.260146
null
CO_1076604950260252234571692
10766049502602522345716925321156174366917358301455781967612785810519555159165539227336729149667448314306812835690845355947267041372200277467627461354304547
8357588174781726960636514248400076908233125020783138362464569252406825474200630542798251272888050111398364298276285028066414348467372595779008859795201808
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.19295529, 0.43769348, -3.09302879 ], [ 0.33577903, 0.57669629, -1.89558404 ], [ 0.99614905, 1.71569465, -1.44185024 ], [ 1.33091309, 2.75186273, -2.49205507 ], [ 0.81539797, 2.55824783, -3.6763042 ], [ 0.00129032, 1.5191378...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_4957", "xxMD-CASSCF_stilbene_train_state1_4957", "xxMD-CASSCF_stilbene_train_state0_4957", "xxMD-DFT_stilbene_train_4957" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002588708766413451648386
10025887087664134516483863089289625894913269375425410124634611176991495866602823644994789844904472886912682811376042505205397956332804865052136492719884780
2025-04-16T21:12:08
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,258.722929
[ [ 4.1985401, 4.82819764, -5.51412111 ], [ 0.54407923, 4.95376017, 2.40297297 ], [ -2.21112605, -2.78627127, 3.07254423 ], [ 0.54642902, -2.55404432, 2.21727899 ], [ 0.28657488, -0.76054926, 0.74481582 ], [ 0.03482786, -2.3865276...
[]
null
null
null
null
null
null
8.446583
3.733043
null
CO_1237642702597766094276038
12376427025977660942760384793416017250467497402998147937330716650845610583485219366583152420749501246218148702941208991540128510732150609103580454603782591
6103598725052028056215203013766022791331020898540596347351162306601410607437591399181682548119759724552315032800349726025022558294190464350055559175578954
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.8718005, -0.41032017, 0.18555302 ], [ -1.415828, -0.89206726, -0.08065024 ], [ -0.20484716, 0.03771104, 0.13371662 ], [ -3.01309925, 0.91834472, 0.09618741 ], [ -0.16475132, 1.38378865, 0.06998025 ], [ -1.09733064, -1.76653...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_215", "xxMD-CASSCF_malonaldehyde_train_state1_215", "xxMD-CASSCF_malonaldehyde_train_state0_215", "xxMD-DFT_malonaldehyde_train_215" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002662819549044387454326
10026628195490443874543264252831363746645215999093459554014088017242334149049087815413180001854378814622913875523778819157434968948203348820015610297823399
2025-04-16T21:14:40
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,693.643358
[ [ 2.40966976, 1.98546817, 5.0557548 ], [ -0.93393969, 1.02900034, -4.00235572 ], [ 1.14289172, -0.45303322, -1.78393731 ], [ -1.90064278, -3.80130449, -0.48224035 ], [ -0.70791436, -2.25080446, 1.72543506 ], [ 2.20492001, -1.090...
[]
null
null
null
null
null
null
9.166529
3.23739
null
CO_8797736589586792828597706
8797736589586792828597706588952943047162152159139268721873693353038902054953445988659066673650199034572260819139269763106721387674800307201262047922237820
9552813515797484984433495253724405181583085028872834529431875484223051940862698001683183540145106448828737978443169649727851814925198031433208559874769453
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.33508437, 0.36354332, -3.16414675 ], [ 0.30792201, 0.59547437, -1.76730108 ], [ 1.00890236, 1.78885682, -1.50700323 ], [ 1.10410559, 2.81524927, -2.55664141 ], [ 0.56362157, 2.60356665, -3.80772913 ], [ -0.12260003, 1.40902...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_1901", "xxMD-CASSCF_stilbene_train_state1_1901", "xxMD-CASSCF_stilbene_train_state0_1901", "xxMD-DFT_stilbene_train_1901" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002612200608905728594634
10026122006089057285946344155169094632864366216413398922249605670596947933892726861490009134484694672399338717701965443819727178300461565283337616747999630
2025-04-16T22:04:30
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.844413
[ [ 2.84423055, 8.0351655, 0.83187853 ], [ 1.42019995, 1.78666961, 0.24847816 ], [ -6.91551473, -0.78038377, 1.57579964 ], [ 1.57237706, -7.37918265, -0.78028271 ], [ 1.03862549, -1.3162319, -0.20578906 ], [ 0.24677681, 1.39048583...
[]
null
null
null
null
null
null
8.564202
3.54212
null
CO_1123229666019067930135549
11232296660190679301355491077439469883595816552929355950766724292171605747845923292595546733688873220474955781223558849390249830219247739952100075272237433
5341274504895448996023661804000003017720639628801865172513096476775112210942691894992377071149809345434178959288814298850034730972080486296567799242862229
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.79915589, -0.45535602, 0.02348516 ], [ -1.38356568, -0.91405213, -0.03372574 ], [ -0.11044367, 0.00820223, 0.0641132 ], [ -3.06960359, 1.04339469, 0.11478523 ], [ -0.25229108, 1.36917744, 0.14880213 ], [ -1.24849469, -2.035...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_10074", "xxMD-CASSCF_malonaldehyde_train_state1_10074", "xxMD-CASSCF_malonaldehyde_train_state0_10074", "xxMD-DFT_malonaldehyde_train_10074" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002688384515366144553570
10026883845153661445535702619271696248370783269232615847052252286074010734874478075707840034788234168963902704329751524488799986217599384480826255846491237
2025-04-16T16:08:23
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.193114
[ [ 1.39073805, 1.97169712, -1.49888162 ], [ -5.04492254, 1.02723234, 2.35639454 ], [ -1.07525416, 1.7065637, 1.77929904 ], [ 2.94744926, -2.47736666, -1.72334757 ], [ 0.58127551, -1.80001272, -0.55683078 ], [ -0.47256008, -0.3020...
[]
null
null
null
null
null
null
9.289375
3.713207
null
CO_7174494003101084539554079
7174494003101084539554079178661558258896936270834186982077764531677825861003519956029058253916079325728148864950068330229075448893811786568822042374956483
11062448891071993970274560569762833360627334094768079747246657529637941442746996337862358762186600794105710960947388316217446556618102523953307895370450381
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.4821477, -1.09156162, 0.75234811 ], [ -1.18922642, -0.61263261, 0.41967949 ], [ -1.03801871, 0.77914719, 0.63320939 ], [ -2.29033827, 1.50279024, 1.01291674 ], [ -3.61533401, 0.35594201, 1.17540016 ], [ -2.87205113, -2.0088...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_2245", "xxMD-CASSCF_dithiophene_train_state0_2245", "xxMD-CASSCF_dithiophene_train_state2_2245", "xxMD-DFT_dithiophene_train_2245" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002607517541276551701515
10026075175412765517015157971623138909648483849635916373479134408435090820821462441412181893341743661850868870486182865060470052164002620074767030349467980
2025-04-16T17:31:22
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.818462
[ [ 7.49356663, -2.44852026, -2.94043991 ], [ -2.76044326, -3.37422528, 2.5354183 ], [ 5.17365257, 4.17308091, 0.67697297 ], [ 0.47428213, 1.66812793, -1.01661971 ], [ -2.03623964, -0.65202097, -0.54194363 ], [ -1.39099485, 3.1763...
[]
null
null
null
null
null
null
8.413975
4.340992
null
CO_1088371285141837828118197
1088371285141837828118197584609925213451248972062671708008134323048235326527042933864780999291173641805469963889072634108765814041921966402930300678403476
4658175210256360207308587316594766846879351828144581011824254889223164665490446811816015242282668899022392228895744611383749795172950915134380970531810856
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.72685355, -0.28187596, 0.0292016 ], [ -1.39909738, -0.74724004, -0.13202169 ], [ -0.25497283, -0.01262918, 0.18005196 ], [ -3.11259902, 0.97959761, 0.06856498 ], [ -0.02119084, 1.24325299, 0.13809733 ], [ -1.14136376, -1.94...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_7104", "xxMD-CASSCF_malonaldehyde_train_state1_7104", "xxMD-CASSCF_malonaldehyde_train_state0_7104", "xxMD-DFT_malonaldehyde_train_7104" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002672568741373802710019
10026725687413738027100191667518861846825911780135596610005076526482358812297551144406551356981036355787777356402189322554452697579754147881226642491998374
2025-04-16T19:56:42
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,694.593694
[ [ -0.17922789, 1.07314059, -1.50577296 ], [ 0.93845204, 2.20892732, 1.97432178 ], [ -1.0750827, -2.66918793, -6.07325671 ], [ -4.16906534, -4.66834043, -1.19065426 ], [ 2.17492731, 1.64768381, 1.76714331 ], [ -2.26605449, -3.031...
[]
null
null
null
null
null
null
6.720477
3.086424
null
CO_9757123719647035356400544
9757123719647035356400544651661076683849872069549004289223212010920074647908870230648783139502708878897766655467284952144816147611902234610854456306545725
6275754413450012018067039322802894207779425222576979160066313720343797166194602789504103150119987574403677649162455267028717497227913024727146910470641669
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.17591326, 0.3884396, -3.10939735 ], [ 0.36345041, 0.61370781, -1.88715585 ], [ 1.0206715, 1.86567906, -1.40859895 ], [ 1.37633922, 2.74928355, -2.50213304 ], [ 0.82582635, 2.5760942, -3.83587334 ], [ 0.0427652, 1.50044354, ...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_8593", "xxMD-CASSCF_stilbene_train_state1_8593", "xxMD-CASSCF_stilbene_train_state0_8593", "xxMD-DFT_stilbene_train_8593" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002704593376567033610894
10027045933765670336108941229035511839305424894810831590608256936327160129882261283727639775324333973637607595617566759760708350651084167667060289432167805
2025-04-16T18:48:00
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,258.144054
[ [ 2.62418343, 4.13339969, 7.16620428 ], [ 2.11234002, -0.25944516, -3.00136732 ], [ -4.15317939, -4.36465028, 5.42323144 ], [ -0.7829699, -1.99152027, -3.55958257 ], [ -3.92876285, -0.64295279, -0.98346422 ], [ -0.02909587, 1.34...
[]
null
null
null
null
null
null
8.679045
4.247401
null
CO_8646888302113007512043058
8646888302113007512043058918054954637766764533918352019412941446094766548619276870971889430190807969968362172768080505632992108752037232897584741319461623
12399656581530639767263997144808478845812381754666428349355874240248896186785655499153272808649321174419509834142248680672925209463680593654869649165319321
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.82279614, -0.39503252, -0.29192164 ], [ -1.48583068, -0.78182633, 0.26593009 ], [ -0.21557473, 0.04878733, -0.09524651 ], [ -2.97211328, 0.85221802, 0.25232934 ], [ -0.14218735, 1.39916601, 0.12898148 ], [ -1.34896786, -1.7...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_13583", "xxMD-CASSCF_malonaldehyde_train_state1_13583", "xxMD-CASSCF_malonaldehyde_train_state0_13583", "xxMD-DFT_malonaldehyde_train_13583" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002786343049900480218560
10027863430499004802185603090734605513448322759843869710522626438966019605269390167915312694206344205495577347239005923841733597009672950653318745192588434
2025-04-16T20:48:22
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,566.154926
[ [ 4.26338917, 1.70943167, 5.48825708 ], [ 0.45085853, 0.25198147, 0.87582592 ], [ 0.64182658, -1.12552252, -1.16115586 ], [ 0.4999691, -0.23604861, 0.61997134 ], [ 0.77675736, 2.79849574, 0.98294209 ], [ -4.89370711, 2.42905473,...
[]
null
null
null
null
null
null
7.156788
2.724769
null
CO_1069303445908731052398250
10693034459087310523982500621993488070790148386815122415717336250951794294377265274642302427035087336972259652185000192213155559247813159569519844796574997
9510369732196441041542802040016553040693970442177257923828890941827952149201446988400739887821712262218144287352010013921525320468762676465425434896178682
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.27580041, 3.07990548, -1.91929867 ], [ -4.43987344, 2.08704882, -2.33348752 ], [ -3.15433653, 1.86694305, -1.80873508 ], [ -2.59137303, 2.7636336, -0.92543287 ], [ -3.42224421, 3.65042761, -0.26496105 ], [ -4.68359399, 3.79...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_1705", "xxMD-CASSCF_azobenzene_train_state1_1705", "xxMD-CASSCF_azobenzene_train_state0_1705", "xxMD-DFT_azobenzene_train_1701" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002885109666869890621561
10028851096668698906215617113191673255988451376062085755322304149980254580859213774522950076997884042035229416688606020788576211691780900689606921252616556
2025-04-16T21:13:01
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.415504
[ [ 1.01673372, 1.28588792, 0.09576146 ], [ -2.05581268, 1.45733463, 1.51663618 ], [ -6.0505572, -2.82924212, -0.06879189 ], [ 2.51849205, 1.0766916, -0.33196969 ], [ -0.31527514, -0.2829721, -0.60375901 ], [ 0.26058943, -0.070467...
[]
null
null
null
null
null
null
7.606133
3.239486
null
CO_3607590155998535549189383
360759015599853554918938333126562505350652579581935783571354967328262817616508669384729746808753505567166990545703283608468617247495553806123344097453925
5518082955556542351555175747744700162457526508989728979873163855149544272218903507573424842039657138014999326052593434341088777410340874066989027554344609
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.52857589, -1.1119078, 0.49921593 ], [ -1.23344304, -0.65147389, 0.37438935 ], [ -0.97107437, 0.77100978, 0.79733209 ], [ -2.27510022, 1.37359101, 1.07280692 ], [ -3.58549624, 0.20801916, 1.16777131 ], [ -3.01081022, -2.0332...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1816", "xxMD-CASSCF_dithiophene_train_state0_1816", "xxMD-CASSCF_dithiophene_train_state2_1816", "xxMD-DFT_dithiophene_train_1816" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002832316147890906559596
10028323161478909065595962130583562790873558233101782778699500778340546952738319462587115082421418184641568041130233415127301261525506164375265262196847688
2025-04-17T17:35:57
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.853033
[ [ -4.18886813, -1.52186688, -0.02984292 ], [ -0.49206155, 1.09280831, 0.2637359 ], [ -3.77609014, -1.5854146, 1.86382972 ], [ 2.68360972, 0.72345284, 0.34767037 ], [ -1.04814723, -1.80333145, 1.01228069 ], [ 2.42179448, 3.387614...
[]
null
null
null
null
null
null
5.978826
2.923873
null
CO_3213864048829483663207814
3213864048829483663207814260643844747677591734322965724460712449361778181127192727857082815950148132419893893154504043990336359666064091719786034387393218
11884921952675232157979570741668601078534981208471424653790277073710450661672589229148551955060007600247320092973025529042509913350399032141978565272736234
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.41498269, -1.18371834, 0.82093958 ], [ -1.2391738, -0.62088004, 0.52799531 ], [ -1.10520654, 0.83919597, 0.6571551 ], [ -2.34830944, 1.38440652, 1.02190939 ], [ -3.64264595, 0.27681071, 0.92839304 ], [ -3.00590934, -2.29425...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state2_11069", "xxMD-CASSCF_dithiophene_train_state1_11069", "xxMD-CASSCF_dithiophene_train_state0_11069", "xxMD-DFT_dithiophene_train_11069" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1002845282260682858356925
10028452822606828583569255648185282132751743531794190449200248685153537023888421153660721771337637958443463108003181166266234779740295226529459537040167978
2025-04-16T18:48:00
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,149.983643
[ [ -1.89293749, 0.23412294, 0.50323335 ], [ 7.17325633, -1.63448361, 0.00445877 ], [ -0.44593688, -1.89706425, 1.03991954 ], [ -1.64033675, -3.07312603, 0.22598849 ], [ 0.08820856, 2.44612072, -0.23178123 ], [ -0.20931677, -0.902...
[]
null
null
null
null
null
null
8.92479
3.761509
null
CO_6445735992988558950227430
6445735992988558950227430228410356543970561965578897679134937962214422406702383731953502740098472001005144918036869946731107201807353270122060703837858099
10906200148361404212568998613387376409021631418597058627606872471423163023070200280071474712151480436547899036729394272504280784001251227786055024431577495
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.53160925, -1.05520822, 0.76421622 ], [ -1.37666716, -0.55924547, 0.43146432 ], [ -1.06601335, 0.85951784, 0.6109497 ], [ -2.22977697, 1.5030992, 0.86815407 ], [ -3.63124466, 0.24758442, 1.19974538 ], [ -2.84780913, -2.05058...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_7284", "xxMD-CASSCF_dithiophene_train_state0_7284", "xxMD-CASSCF_dithiophene_train_state2_7284", "xxMD-DFT_dithiophene_train_7284" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003052430330786060408288
10030524303307860604082889307228794631316225314436157941959698552670668890532170734952068703699898976022704952540262898573490054895413974122057127376231385
2025-04-16T17:41:42
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,152.521492
[ [ 1.86458068, 2.98119757, -0.76947905 ], [ 0.89468385, -1.20092646, -1.7232614 ], [ -1.55052204, -0.75477425, 1.26457961 ], [ 0.32312995, 0.24111484, -2.96005668 ], [ 0.94585517, -0.73682345, 0.35610739 ], [ -0.78571191, -1.7836...
[]
null
null
null
null
null
null
8.32676
2.922141
null
CO_7040963442630905302716258
7040963442630905302716258117276911959872535129395990219714460265887353783269887973062392625878213164582762220066507285171425707136556101911475212589270886
9536811614176718625808795237671211142554326328349641281579562375861235021541070310382178660789051524703319452367353514421376640959158235571905874658318199
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.55326379, -1.13015607, 0.54426452 ], [ -1.27300397, -0.62734812, 0.27415602 ], [ -1.02283789, 0.74740896, 0.71842032 ], [ -2.21314956, 1.33106341, 1.31703941 ], [ -3.63410958, 0.20912856, 1.15390614 ], [ -3.01720071, -1.829...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1426", "xxMD-CASSCF_dithiophene_train_state0_1426", "xxMD-CASSCF_dithiophene_train_state2_1426", "xxMD-DFT_dithiophene_train_1426" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003084839268284731220241
10030848392682847312202418801821597327269487223618880875822880216718876699295599576849150758488347007448783812206135913803770427014461898942513531881423194
2025-04-16T18:52:13
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,261.63613
[ [ -6.1339155, 3.74813956, -0.05190101 ], [ 8.03613718, -0.61470215, 0.54613452 ], [ -3.76409775, -3.0393738, 0.45925957 ], [ 1.2294488, -0.18237669, 0.11086024 ], [ -0.41494333, 0.93968277, 0.53972733 ], [ -0.88907808, 1.3197416...
[]
null
null
null
null
null
null
8.078095
3.192995
null
CO_1009177379542545075956997
10091773795425450759569973105057180365637162532593012679398854232652877825539253605041131564379312506635081640616639477288652596598113124270386584035301195
10625287518442881435588104313294062360919693595131346208934544978019708793714423479934452691845817732068613755304790763076083960802117600448580122757233505
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.65182096, -0.3452013, 0.02350117 ], [ -1.46716088, -0.92164889, 0.01156569 ], [ -0.26701812, 0.04868831, 0.09975553 ], [ -2.82037457, 0.96371654, 0.12406282 ], [ -0.4122576, 1.32619784, 0.10231961 ], [ -1.1567867, -2.002605...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_8523", "xxMD-CASSCF_malonaldehyde_train_state1_8523", "xxMD-CASSCF_malonaldehyde_train_state0_8523", "xxMD-DFT_malonaldehyde_train_8523" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003005555386649387199741
1003005555386649387199741860838559345833767562959901390701005252390970156628219696104726936148899866284232956260664736481618583111953679231106978162411910
2025-04-16T18:36:02
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.858184
[ [ 3.58310433, 5.11509339, 2.18129604 ], [ 2.27538123, 0.54720935, 0.9820815 ], [ -6.62970547, -1.0947569, -1.24495469 ], [ 1.01852866, -1.13985864, -2.30974359 ], [ 1.57815837, -1.13468508, 0.46840578 ], [ 0.59577592, 2.37645066...
[]
null
null
null
null
null
null
6.833842
3.222632
null
CO_4749404979985974642044435
4749404979985974642044435803777460081227212103393345655197093021616160765807914066040010636830668274300020083119210025717563237839762867133697208070373296
73095425143714557596058545292858036752922423498623011504992015398290572907999689973896267159001849150009048181746601433924106702227473931611862762111188
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.80812898, -0.35414718, -0.01393004 ], [ -1.38593608, -0.89331635, -0.12022351 ], [ -0.13756287, 0.00114198, 0.17924245 ], [ -3.03038449, 0.92534807, 0.15829998 ], [ -0.28466341, 1.36938112, 0.1314685 ], [ -1.36332273, -2.06...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_10358", "xxMD-CASSCF_malonaldehyde_train_state1_10358", "xxMD-CASSCF_malonaldehyde_train_state0_10358", "xxMD-DFT_malonaldehyde_train_10358" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003108451770196103477491
10031084517701961034774914167633173279793295611570828754120065981040153797923437105203630934304836938539801035053576420080762990436581214659672699595217541
2025-04-16T20:58:52
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.934608
[ [ 2.84769419, 1.79563275, -0.70566656 ], [ -6.21305634, -2.01389516, 1.2198754 ], [ -3.69991316, 1.10335861, 1.47463897 ], [ 0.2679849, 0.0814983, -0.43451425 ], [ 1.46151219, 1.07866532, -1.00386516 ], [ 0.64869027, 1.16980772,...
[]
null
null
null
null
null
null
7.701914
3.291075
null
CO_1234761800439859845326021
12347618004398598453260214429754611586725314152214756492305782192036010667267541205767972911738411499683832006801493022902214647956477478041071176557464276
11154623008101978541333635516296511846518727593679186352435072800322428705759175763843450176733651881418775563149811776773287739081238896225409706392036615
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.58914703, -1.14472907, 0.70686159 ], [ -1.24797163, -0.60037711, 0.45961367 ], [ -1.04588973, 0.7720459, 0.58459692 ], [ -2.27187592, 1.44382074, 0.87808027 ], [ -3.67916665, 0.22342529, 1.19239136 ], [ -3.00052876, -2.1763...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_8870", "xxMD-CASSCF_dithiophene_train_state0_8870", "xxMD-CASSCF_dithiophene_train_state2_8870", "xxMD-DFT_dithiophene_train_8870" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003116544089562080253999
10031165440895620802539996933769046681143120669533039167128965915056222246231350825522916177655983289525451320887722940462529461109699199279403423306836830
2025-04-16T18:36:02
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.219572
[ [ -0.22805163, 3.40171918, 6.49254775 ], [ 3.43600094, 0.40248856, -1.65271939 ], [ -0.32916105, -1.63550157, -0.49209725 ], [ -2.38195836, -1.03725913, -3.38512482 ], [ 1.51724747, 0.09681267, -1.22485409 ], [ 0.30614919, -3.32...
[]
null
null
null
null
null
null
7.333272
3.061705
null
CO_3445955830796279679060668
344595583079627967906066879334409565973200965537140238860616029057482150170378749146134078964347943587751474570225203064718779936313836035735185662886708
11780363179269558464352446926507571133005597327465140637218329022592980363895947688442659613398900875756989533250545946702818779328834124397346264565699836
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.73073115, -0.36722741, -0.29943788 ], [ -1.48172509, -0.75437349, 0.17598227 ], [ -0.31962958, 0.03016514, 0.10664335 ], [ -2.91785818, 0.82138561, 0.27567298 ], [ -0.24337489, 1.36788758, 0.04596954 ], [ -1.38692874, -1.45...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_7499", "xxMD-CASSCF_malonaldehyde_train_state1_7499", "xxMD-CASSCF_malonaldehyde_train_state0_7499", "xxMD-DFT_malonaldehyde_train_7499" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003103822905548211409122
10031038229055482114091226699841021068416567719034373174562022820003096823484978996752256530304969271842316211334076957400867321686829486278087038179007713
2025-04-16T20:17:40
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-15,565.168163
[ [ 0.33252827, 0.67214727, -0.14388431 ], [ 3.72374182, -3.01528721, -2.10848761 ], [ -9.3736639, 3.0048868, 1.297979 ], [ 5.73851989, 0.21182765, -1.08802967 ], [ -6.11652755, 1.21943504, 3.4102406 ], [ 1.17073937, 1.05061025, ...
[]
null
null
null
null
null
null
9.928729
3.677327
null
CO_4732701240687874244715632
4732701240687874244715632442356791746758626321568832993791149904152103247770449252090779078090300032833227280519621850445333698341843606864673476923875546
6748848372795106581663431797333541880689221567606334197093137683888562129333852720806962267470629304227826586777602651980323607465185778664584939658418756
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -5.19932768, 2.81619293, -1.74817845 ], [ -4.27513833, 2.23267654, -2.56222113 ], [ -2.88039286, 2.26035498, -2.18624819 ], [ -2.52795689, 3.06206109, -1.17654588 ], [ -3.30119276, 3.88647361, -0.52787389 ], [ -4.70361405, 3.6...
[ false, false, false ]
C12H10N2
C6H5N
A6B5C
[ "C", "H", "N" ]
[ 0.5, 0.4166666666666667, 0.08333333333333333 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 7, 7 ]
24
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_azobenzene_train_state2_3560", "xxMD-CASSCF_azobenzene_train_state1_3560", "xxMD-CASSCF_azobenzene_train_state0_3560", "xxMD-DFT_azobenzene_train_3555" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003132852405338301497616
10031328524053383014976164295906278185974138292024994568614760379498884766454828086643820251849241782298689189350152346468775032206004519929876577423022633
2025-04-16T20:58:52
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.162568
[ [ 0.89109591, 6.68511162, 1.25377413 ], [ -3.57703805, -0.78538218, -0.90620569 ], [ -0.76531329, -0.48256824, 2.69457675 ], [ -1.22388334, -0.66495187, -2.43904468 ], [ 2.88935906, 0.32902257, 0.76193034 ], [ -1.33053331, -5.03...
[]
null
null
null
null
null
null
6.85979
3.078364
null
CO_3011282157573250422967008
3011282157573250422967008337799209027441505493667861182385074346973203097856748958764945059415312018666407035103758690545676358081395772088772799736917065
1883978584297476174095335066535236269808885172386102563248657334906637095677612541718981841829571341904643841047771756276783358018346778582144690480260328
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.46480685, -1.12166182, 0.55155261 ], [ -1.21516866, -0.56796422, 0.64331364 ], [ -1.07231302, 0.84612517, 0.77500663 ], [ -2.28040638, 1.34759972, 1.37483264 ], [ -3.79322714, 0.12708125, 0.89444835 ], [ -2.71901407, -2.049...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_3907", "xxMD-CASSCF_dithiophene_train_state0_3907", "xxMD-CASSCF_dithiophene_train_state2_3907", "xxMD-DFT_dithiophene_train_3907" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003130351166010556356585
1003130351166010556356585583498980264432812933530415469030162575953243783878842281056056678740305446558901942247864147566199443541263210016370824004120366
2025-04-16T21:43:16
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-7,259.976318
[ [ 4.90889874, 5.07355425, -2.38597327 ], [ 6.0027711, 0.52104862, -0.6371111 ], [ -5.47716257, -1.99625004, 1.79239448 ], [ -2.56282184, -1.18270069, 1.28217049 ], [ 1.61283055, 0.00543823, 0.21821007 ], [ 0.3464963, -1.21801701...
[]
null
null
null
null
null
null
7.45192
3.509407
null
CO_8223746229599442724488004
8223746229599442724488004573897532280938470410280816567354627585897718169296251480777940674637192656819671248709496371884186350741245656647859886663422944
8497920165287415829525743398594528622099301369812224029216988208775628952072742361671814322544748000578527611514102052761592708387181899497100714035222277
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.81742324, -0.33738172, 0.17585141 ], [ -1.43997321, -0.77732108, 0.0826035 ], [ -0.14032001, -0.00779963, -0.03687125 ], [ -2.93694657, 0.90582677, -0.0560049 ], [ -0.38898383, 1.32974654, 0.21509995 ], [ -1.36948463, -1.78...
[ false, false, false ]
C3H4O2
C3H4O2
A4B3C2
[ "C", "H", "O" ]
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ 6, 6, 6, 8, 8, 1, 1, 1, 1 ]
9
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_malonaldehyde_train_state2_1824", "xxMD-CASSCF_malonaldehyde_train_state1_1824", "xxMD-CASSCF_malonaldehyde_train_state0_1824", "xxMD-DFT_malonaldehyde_train_1824" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_1003290033594808842542271
10032900335948088425422715149411585248535580662091038144008773965061445424094182024532380555401496211265724388579721138726354046536319271915350742368398341
2025-04-16T17:17:43
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-14,690.904863
[ [ -0.77579483, 2.12732875, 1.25027792 ], [ 4.43183978, 2.14296027, 0.21050603 ], [ -3.7664981, -0.64545538, 2.83189591 ], [ -2.42521568, -3.26835979, -2.90052397 ], [ 2.33133179, 3.75879639, -1.41716504 ], [ 0.17383677, 0.895741...
[]
null
null
null
null
null
null
7.321192
3.888167
null
CO_1633422430185755713542239
163342243018575571354223986306349211327096251742927322951488615714623586866256919600735486706969598928155044876569139814573551726207917824411816304299239
4658806300553946618335669298214364369764981397259878587742044087573211256392139179893215027732822667393565709834824022729526406364878124857710029462525502
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -0.11272229, 0.24264396, -3.20025974 ], [ 0.17682984, 0.59351059, -1.91289058 ], [ 0.99408627, 1.81286303, -1.63174119 ], [ 0.78682548, 2.87800296, -2.47866221 ], [ 0.12567606, 2.57095917, -3.71553975 ], [ -0.09479692, 1.28243...
[ false, false, false ]
C14H12
C7H6
A7B6
[ "C", "H" ]
[ 0.5384615384615384, 0.46153846153846156 ]
[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1 ]
26
2
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_stilbene_train_state2_3182", "xxMD-CASSCF_stilbene_train_state1_3182", "xxMD-CASSCF_stilbene_train_state0_3182", "xxMD-DFT_stilbene_train_3182" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
PO_4933967961367115383368006
49339679613671153833680065770600687066414438766018170455520009532903144337678996817159542783520596516967603867504041851302612655804344168914363615997844
2025-04-17T18:26:41
DS_fblez5twbr07_0
1
Psi4
DFT-M06
-32,151.698759
[ [ -0.06208276, -0.34949516, -2.48654774 ], [ -3.66468892, 4.79056984, 2.79547493 ], [ -6.14360667, 0.34769895, 3.82586775 ], [ 4.5234518, -3.5425006, -2.08673272 ], [ 0.22777423, 0.98882884, 0.19426075 ], [ -0.52991312, -0.47945...
[]
null
null
null
null
null
null
7.245831
3.430492
null
CO_6878438535948686854272849
6878438535948686854272849786533335779291652062869008578115454195411294202904290899609460687010093180183711438599512256720562777176835377582263230218570540
7330323582591940961114473934442008255328996930553269850283858258535908753588445050382048492725820648817898214784457325361605986853375588097618355566206101
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -2.55850366, -1.1332648, 0.51362731 ], [ -1.27346929, -0.7112081, 0.32127569 ], [ -0.99988181, 0.66734448, 0.55449266 ], [ -2.32209763, 1.35780642, 1.09461514 ], [ -3.632838, 0.14588937, 1.13051027 ], [ -2.88856474, -1.6931595...
[ false, false, false ]
C10H8S2
C5H4S
A5B4C
[ "C", "H", "S" ]
[ 0.5, 0.4, 0.1 ]
[ 6, 6, 6, 6, 16, 1, 1, 1, 6, 6, 6, 6, 6, 16, 1, 6, 1, 1, 1, 1 ]
20
3
0
[ 0, 0, 0 ]
[ "xxMD-CASSCF_dithiophene_train_state1_1517", "xxMD-CASSCF_dithiophene_train_state0_1517", "xxMD-CASSCF_dithiophene_train_state2_1517", "xxMD-DFT_dithiophene_train_1517" ]
null
data/MD/6824/MD_7818358640943527974746824.json
null
null
null
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}