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_1002458675125062015642709
10024586751250620156427091118898082687699975914523163081636325958259537395354779918704314506593153157126244675392434416211648005820043993684583636417508370
2025-04-16T16:50:03
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.911457
[ [ -0.055627163830955284, -0.6614378234794238, -1.1989936534367593 ], [ -1.1465779915130545, 0.8893999842042519, -0.8463275715391175 ], [ 0.623538784259212, -1.6444380983528866, -0.059120131461379406 ], [ -0.8693113607929808, -4.065301113400075, 1.2958831539958784 ], [ -1.327122214204203, 1.41354809929496, -1.8308792913573526 ], [ 0.6428170136241569, 0.6514482099991011, -0.5609494541263557 ], [ -0.9925952105936457, -0.46882450782581253, 2.5037839623647966 ], [ 0.2615411943649531, -0.8675483549403132, -0.42391748993274275 ], [ -2.5203911404961907, -0.4050757268897054, 0.7262366091277488 ], [ 0.38043356829609426, -1.4080113383033663, 0.21999639005949706 ], [ -0.4954928005082382, 1.7089868621920172, 0.5083857209238498 ], [ 0.5502215133973011, -0.9159589967263501, 0.8007461107351568 ], [ 0.22974920501329993, 1.1217771652961028, -0.9952139710117588 ], [ -0.07957719896676105, 0.2762606034790966, -0.4093598187014565 ], [ 0.1770459570940875, 0.6169580146751773, 0.7823059323157439 ], [ -0.2502285778023518, 0.9454886269491267, 0.24253295128141578 ], [ -0.7520868006399802, 1.1083646052395892, 0.37450563151174493 ], [ 2.779812494161417, 2.4330180409496647, -2.1320550503612563 ], [ -0.028534436686006064, -1.1657268963889873, -0.25927698810599203 ], [ 1.2280691196272884, 0.003165423245310343, -0.4131525373320902 ], [ 1.6443160460938282, 0.43390722057697667, 1.674869495153245 ] ]
[]
null
null
null
null
null
null
4.354502
1.834473
null
CO_5028464037680525599870649
5028464037680525599870649879861348485538864289468670892104054737325323686392303383155946194322081730126113035650382949004285892434939172617078622806138838
141602854866185054304671035613475982145074200818947346286467052088658483887260057762249225428954122537243462776723474506754489836883455723456067966532065
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.435023325252, -1.614658226875, -1.020703731658 ], [ 1.000627325252, 1.079824773125, -1.110118731658 ], [ 2.291978325252, -0.772309226875, -1.784093731658 ], [ 2.081319325252, 0.616091773125, -1.789385731658 ], [ -2.542806674748, 2.124115773125, 1.251185268342 ], [ 0.313740325252, -1.125552226875, -0.308028731658 ], [ 0.074662325252, 0.257728773125, -0.510767731658 ], [ -1.156880674748, -1.358004226875, 1.584265268342 ], [ -0.251166674748, 2.910785773125, 0.307499268342 ], [ 0.165353325252, -3.071227226875, 0.990726268342 ], [ -0.363264674748, -1.869124226875, 0.811368268342 ], [ -1.165664674748, 2.115819773125, 0.474607268342 ], [ -1.045951674748, 0.748624773125, 0.166029268342 ], [ -0.164731674748, -3.419544226875, 1.843288268342 ], [ 1.547519325252, -2.710961226875, -1.198664731658 ], [ 0.796108325252, 2.110580773125, -1.251729731658 ], [ 3.116620325252, -1.341521226875, -2.316972731658 ], [ 2.640305325252, 1.330221773125, -2.218933731658 ], [ -2.358005674748, 2.195530773125, 2.343634268342 ], [ -3.210663674748, 3.032561773125, 1.127336268342 ], [ -3.260845674748, 1.353153773125, 0.749692268342 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_6" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1001365307494886901894716
10013653074948869018947160250257381076680917272369372882212059977540798522874554662656642177180523519465074322575629234936525395417451030183624237905929060
2025-04-16T21:22:14
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.523256
[ [ 0.4856463929214299, -1.2703931921548004, 0.5089070657619996 ], [ 0.229386904881203, -2.015607868186074, 2.3683001384772298 ], [ -2.576040741214671, 0.5650628095591648, 0.8977701583642058 ], [ 0.9655252280969906, 0.6862170636860281, -2.011135957549561 ], [ -0.6698217753436557, -0.040995980472242, -0.700893909003965 ], [ -0.6406166743339786, 0.06759921532784527, -0.7027995222892608 ], [ -0.49968087465107525, -0.1794728209725048, 1.7852485362561614 ], [ -2.0327134756946443, 2.404711443965397, -1.0964294074430343 ], [ -1.5121214918599704, -2.545838125538301, -3.402125661975035 ], [ 1.159031003300489, 0.029653742562409807, -0.4819680206079617 ], [ 1.4498660168272173, -1.9410998474173253, 1.2330034088217365 ], [ 3.054939531015717, 3.29748500418932, 4.345228806565624 ], [ -1.101462611697775, 0.2256689487943777, -1.5407024777134741 ], [ 0.43989360544821854, -0.1925925541585354, -0.08674782323442608 ], [ 0.02059862483087501, 1.4726541787960463, -1.215320405109397 ], [ -0.20750860356299758, 0.977674853617137, -0.6021553982233332 ], [ 0.845179092724341, -0.4159107818398404, 0.05680771405468594 ], [ 0.23616132275948742, -0.5361580329848554, 0.46139535729398934 ], [ 0.32874109964187587, 0.10122136271511455, 0.20571722102402326 ], [ -0.23936149060070158, 0.7768427783132431, -0.9911096185972167 ], [ 0.26435891676860074, -1.4667221980070642, 0.9690097952810376 ] ]
[]
null
null
null
null
null
null
6.251966
2.008025
null
CO_9877842658318160407590185
987784265831816040759018560833331821446527572468756333538419683296158763632777106287736952233689659529138175224544877912677044487860830573489896102189805
9378679271456537157358283332600091411410312435103459843819564270854579050051743604550868350784004976197522644102734371965100091128538461301613113419841189
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.23576682902, -0.932272535315, -0.175822576771 ], [ 0.79315182902, 1.074093464685, -1.706144576771 ], [ 2.86012282902, -0.352981535315, -1.322399576771 ], [ 2.06566382902, 0.593492464685, -2.024323576771 ], [ -2.90022317098, 1.883337464685, 0.748931423229 ], [ 0.97087282902, -0.468816535315, 0.253964423229 ], [ 0.30336282902, 0.555272464685, -0.490284576771 ], [ 0.90639582902, -2.229794535315, 1.896177423229 ], [ -2.40757117098, 0.260892464685, -1.054285576771 ], [ -1.02903217098, -0.988092535315, 1.668551423229 ], [ 0.28071182902, -1.285509535315, 1.354929423229 ], [ -2.11026617098, 0.964983464685, -0.194329576771 ], [ -0.73968217098, 1.127086464685, 0.249446423229 ], [ -1.32982517098, -1.619607535315, 2.342908423229 ], [ 2.59839082902, -1.828904535315, 0.452046423229 ], [ 0.15540282902, 1.653777464685, -2.331403576771 ], [ 3.79184482902, -0.633224535315, -1.766949576771 ], [ 2.44732382902, 1.045554464685, -2.971315576771 ], [ -3.97502217098, 1.612032464685, 0.632283423229 ], [ -2.55369817098, 1.648813464685, 1.801560423229 ], [ -2.80966317098, 2.973625464685, 0.373899423229 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_191" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4936959851493452097266010
4936959851493452097266010800716587122634861792904977615632940520201635306782451402189619628502389696248902218496211184480021040927978697752805428558655415
2025-04-16T16:26:45
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.680673
[ [ 1.2677227098342254, -1.8235471751482535, 0.8009514596950568 ], [ -0.6349021648065368, 1.4016933370875346, -0.645162790985722 ], [ 0.551457610102682, 1.6953105736912868, -1.8500803341189667 ], [ -0.3485878115555069, -2.4260440284007943, 2.4419661952829874 ], [ 2.675969280881634, 1.266689337565946, 2.2928663203518087 ], [ -3.509103893901953, 0.30997145904931667, -0.505384807052992 ], [ -1.3410896936487688, -1.9146514426047516, 2.19910253583141 ], [ 0.2853380575325059, 0.04695292750160585, -1.4633035257037112 ], [ 1.1448742593417096, 0.1491243706146161, -2.3094132172950768 ], [ 0.02795672110782348, -1.7801376630219994, 1.8075344499725665 ], [ -0.9250263670786747, 1.3055418200964164, 3.8812397182493408 ], [ -2.019258440896789, -0.6000293936231675, 1.010007693798331 ], [ 1.5882719208018545, 1.0544077611068405, -0.6641132881949938 ], [ 0.05303433255553608, 1.188863237670112, -2.8125493754000104 ], [ 0.20868709308947264, 0.04278947658635661, 0.1147219557718821 ], [ 0.8846789915878136, -0.35734804511093965, -0.5632306512582047 ], [ 0.6641342467618391, 0.07513072749143734, -0.5919986081425245 ], [ 0.9777248727375151, 1.9292295799547858, -2.580014270418662 ], [ -0.2636793075462267, 0.7547836166269831, 0.28510788796488673 ], [ -1.2576658134920564, -2.4848679269650447, 0.32619729339215897 ], [ -0.030536603408099352, 0.1661374500886451, -1.174444641688092 ] ]
[]
null
null
null
null
null
null
4.198111
2.344663
null
CO_1183326418187105083669818
11833264181871050836698182109043356312061806857115452944326194056014567048473532949251961226137203907672146752268416277541908870272288387958360610074038821
9112341488523832219839015447303833672072246929571900964455389938313518608443063852554356005268595400786301344234194568322739154061370085969770208477662230
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.127886120742, -1.057535486356, -0.244292565794 ], [ 0.680490120742, 1.077398513644, -1.318646565794 ], [ 2.611881120742, -0.386876486356, -1.311735565794 ], [ 1.933379120742, 0.734095513644, -1.842150565794 ], [ -3.286544879258, 1.741476513644, 0.277018434206 ], [ 0.968402120742, -0.693035486356, 0.329464434206 ], [ 0.159068120742, 0.322694513644, -0.304376565794 ], [ 0.721673120742, -2.666297486356, 1.819633434206 ], [ -2.055940879258, 1.536616513644, -1.683171565794 ], [ -0.020927879258, -0.630982486356, 2.398782434206 ], [ 0.523411120742, -1.526049486356, 1.464567434206 ], [ -2.107305879258, 1.210226513644, -0.546578565794 ], [ -1.229469879258, 0.389788513644, 0.149806434206 ], [ -0.072617879258, -1.146163486356, 3.309303434206 ], [ 2.621668120742, -1.952950486356, 0.138602434206 ], [ 0.010332120742, 1.891119513644, -1.648917565794 ], [ 3.523204120742, -0.759623486356, -1.741974565794 ], [ 2.352366120742, 1.105245513644, -2.695510565794 ], [ -3.037869879258, 1.345429513644, 1.286016434206 ], [ -3.045768879258, 2.920872513644, 0.224091434206 ], [ -4.322390879258, 1.416641513644, 0.149651434206 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_482" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4929588842041397824119006
4929588842041397824119006987393642744531474268831715105019830542442175473930363541219477840718469437624670946579475150394783677635422492880760655920982207
2025-04-16T16:33:14
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.281782
[ [ -2.353115031726397, 2.263063116114195, -0.19164607531737446 ], [ -0.7680080365316354, 1.7288594289417383, -1.2243809693180465 ], [ 1.6831030425325886, -0.7779773054764876, -1.8123265490536973 ], [ -0.6247807206602467, 0.734746575189496, -1.3911944743490479 ], [ -1.5169865412471006, -1.1315043935032816, 1.1062412357480935 ], [ -0.6930080052204198, -0.13430251934416462, 0.7016241308230295 ], [ 1.4168737274773802, -1.3676995514509698, 1.172517787512088 ], [ 0.5361107885934633, 3.471309745974686, -0.9970375238809269 ], [ -0.2810716951887096, -0.3348094785363305, 0.5869030834311213 ], [ -0.41938532359643976, -0.11937636080171157, 0.9185012123732773 ], [ 0.5327927521181397, -3.2010279259988192, -0.7993130105313497 ], [ 3.403180983410426, 0.9051648691318228, -3.046600161095958 ], [ -0.24229089728573108, -1.0207789640000193, 0.3123776003331213 ], [ -0.03768214555617653, 0.24684591227900113, 0.22273486721819025 ], [ 1.0189146178456912, -2.596768898551818, 1.5104130028855378 ], [ 0.8440729427612678, -0.7739598390892402, -0.3615582105077978 ], [ -1.2617135885367405, 1.0973240901265597, 0.8498955320842415 ], [ 0.008673336120040046, -0.460498361291415, 1.687244222902197 ], [ -1.7116299536474369, 0.010696335714697702, 1.2905860071644126 ], [ 0.9426436943593781, 1.3016555552871805, -0.625888295038342 ], [ -0.4766939460212978, 0.15903796887374455, 0.09090658661714385 ] ]
[]
null
null
null
null
null
null
4.656473
2.023485
null
CO_2007918393437507459659170
2007918393437507459659170285564532449364342315906794557102952505889449921735841427113392810451794228498657086454638482032285780256631561285153323051602925
1821884502760976301542911195113581489055770873947027031158600840942962067022867982250584652970815315890520321558830095031347418926496282362963338403998719
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.125616789459, -1.026266384272, -0.4422942351 ], [ 1.016500789459, 1.239589615728, -1.5269972351 ], [ 2.735310789459, -0.441203384272, -1.5374092351 ], [ 2.186432789459, 0.706364615728, -2.1123052351 ], [ -3.031250210541, 1.719330615728, 0.2883897649 ], [ 0.906260789459, -0.516671384272, 0.0882477649 ], [ 0.296370789459, 0.642890615728, -0.5119102351 ], [ 0.171273789459, -2.358281384272, 1.6374217649 ], [ -2.213912210541, -0.510412384272, -0.1407822351 ], [ -0.348267210541, -0.187721384272, 2.0436717649 ], [ 0.236562789459, -1.142929384272, 1.3226657649 ], [ -2.069291210541, 0.650862615728, 0.0881067649 ], [ -0.823777210541, 1.335601615728, -0.0937422351 ], [ -0.823813210541, -0.712303384272, 2.7126727649 ], [ 2.604090789459, -1.820961384272, -0.0115702351 ], [ 0.502499789459, 2.189901615728, -1.8470432351 ], [ 3.625731789459, -0.994431384272, -2.0273692351 ], [ 2.505899789459, 1.131638615728, -3.1293932351 ], [ -3.259961210541, 1.416138615728, 1.2934567649 ], [ -2.698292210541, 2.712456615728, 0.4335137649 ], [ -3.856787210541, 1.575196615728, -0.4064362351 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_347" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1004884292915189657861003
10048842929151896578610034375569289716553280602840568502114783704369417926055351627268799902597213764389338267326275847122408602962471427189482180779008141
2025-04-16T20:15:15
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.386689
[ [ -2.2305615873015787, -0.832973458901429, -0.09051620255431551 ], [ -0.25861186445307743, 0.5385432399054462, -0.4023993990667196 ], [ 1.1550919107774291, 0.826188523558691, -0.3398921455370737 ], [ 0.634046741794357, -1.8376747996632257, -0.303867001175188 ], [ 3.9938898990934986, -0.7027064304291333, -0.6051310072090383 ], [ 1.7586054511306723, 2.5808043738352184, 0.5228213407182609 ], [ -0.3534210694423821, 0.7802379321212541, -0.4673853852431822 ], [ -0.02092693273401059, 2.2916026045685696, -0.5912170023977883 ], [ 2.2491252636181587, 1.0453655586914918, 3.3099820174459946 ], [ -0.3413027581850895, -1.4353022827236643, 0.8096205278115807 ], [ -1.9112010391816696, -4.650051518943402, 1.3493763551254598 ], [ -2.302541817560948, 0.8013675602069344, -1.2564065474192032 ], [ -1.3737734203478709, -2.1076440823056246, -1.4418726949672802 ], [ 1.004173821077588, 1.793402913210932, -0.5663450047620943 ], [ 0.3071237872908385, -0.11355556012963966, -0.026414098964699154 ], [ 0.0829212794362121, -0.45036723909836385, 0.5662062254544505 ], [ -0.2825540371715241, 0.366220648664893, 0.5891477661241306 ], [ 0.6162976366228418, 1.1508234922585163, -0.7616586447936176 ], [ -0.6224508177229063, 0.9039294179584123, -0.8844355036190082 ], [ -0.9192212818887245, -0.8216137694795691, 0.9573628247981841 ], [ -1.1847091647489973, -0.12659712325500838, -0.3669764198202827 ] ]
[]
null
null
null
null
null
null
5.205428
2.07015
null
CO_7047285887956334966142953
7047285887956334966142953129358885116316630382584876788995730353719269096132615423716993287236195735787947311094805260483256053876955743158089329854259483
12014818357731467296258815723857193935408169738064786293532465358205615161694314007280958848676679058878563259438940220129093892327003069399349154350910184
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.782972259604, -1.438987751514, -0.635167891392 ], [ 1.588259259604, 1.358080248486, -0.646626891392 ], [ 2.643411259604, -0.719153751514, -1.410541891392 ], [ 2.570173259604, 0.703987248486, -1.349183891392 ], [ -2.472744740396, 2.257169248486, 1.246553108608 ], [ 0.630884259604, -0.815490751514, -0.062061891392 ], [ 0.611205259604, 0.601428248486, 0.019161108608 ], [ -0.080252740396, -2.815727751514, 0.974181108608 ], [ -2.077634740396, 0.967479248486, -0.895541891392 ], [ -1.593243740396, -1.188941751514, 0.730487108608 ], [ -0.314799740396, -1.639578751514, 0.617990108608 ], [ -1.650384740396, 1.387014248486, 0.192121108608 ], [ -0.310667740396, 1.435301248486, 0.701006108608 ], [ -2.079071740396, -2.020481751514, 1.072458108608 ], [ 1.749867259604, -2.528976751514, -0.606507891392 ], [ 1.485355259604, 2.455067248486, -0.756473891392 ], [ 3.403246259604, -1.222907751514, -2.050264891392 ], [ 3.369401259604, 1.189984248486, -1.851053891392 ], [ -2.112557740396, 1.851612248486, 2.250154108608 ], [ -1.987999740396, 3.265620248486, 0.987192108608 ], [ -3.530161740396, 2.257480248486, 1.131754108608 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_192" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1005632073770983924801926
10056320737709839248019263869031890591745202307300544691754881925301735671325401977562513600668334224560723462595728019356059346113932934433051539439155476
2025-04-16T18:41:17
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.157615
[ [ -0.6035374591071994, 0.6785300441384778, -0.006776907457065034 ], [ -2.6881422906211285, -0.4048212881555118, -0.5267846241444468 ], [ -0.8983185394411594, -0.3971021242799251, 0.696747971266017 ], [ 0.1950366207299153, 0.08320017592967938, 1.5438339501483533 ], [ 0.2570277360207921, -0.7162638733132473, 0.7741714212202218 ], [ 1.7052184474146006, -2.2536009121942886, 1.592374114265925 ], [ -1.2758490479252769, 0.7509399121196311, -1.7342560147308472 ], [ -0.5611187368507713, 1.785286754504858, 1.4350150424130896 ], [ -0.023910184403398226, -1.3533479339101904, 1.010348266398379 ], [ -1.2498771981432797, -0.7830551847901411, 2.5205029916847512 ], [ 2.0533884911850597, -0.8304854716936676, -4.611447954825885 ], [ 0.5557578364631355, 1.9555702886322242, -1.5923127716139525 ], [ -1.2673729860139251, 0.38572605683461997, 0.4954961229270706 ], [ 0.8303113550332611, 0.6730425690678608, -1.3939722736151137 ], [ 0.3435748376014406, 0.057053606041816175, 0.03144333023259009 ], [ 1.3342742917342634, 0.09267367444990796, 1.6014238856749468 ], [ 0.8399952412806792, -0.6160065173134703, -0.05695537962777717 ], [ 0.5861322771664265, 0.3018792351301222, -1.476074176695954 ], [ -0.6224456952450738, -0.8278464718278296, 0.2667549471672747 ], [ 0.22207052830647048, -0.15724128348624575, -0.28763034571803964 ], [ 0.2677844751234869, 1.575868744577972, -0.28190159481537863 ] ]
[]
null
null
null
null
null
null
5.115815
1.860509
null
CO_1006213357108863370935280
10062133571088633709352809574250142982560330381544977588065204878342463427994379947634334788359308936318509246604031016202989823613442728752989653451076021
332494716279475023754613670729378493700690591255028806927723937884028724555847944593439727331354075165217106398069299325363070654097843872025375151427126
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.115584365625, -1.151916723061, -0.283713154942 ], [ 0.776961365625, 0.933430276939, -1.643325154942 ], [ 2.610151365625, -0.646775723061, -1.510604154942 ], [ 1.868739365625, 0.310170276939, -2.218486154942 ], [ -3.134074634375, 1.155051276939, 0.661025845058 ], [ 0.954714365625, -0.556768723061, 0.323398845058 ], [ 0.343041365625, 0.458063276939, -0.359327154942 ], [ 0.335837365625, -2.527343723061, 1.588459845058 ], [ -2.063663634375, 1.858154276939, -1.401657154942 ], [ -0.093922634375, -0.428562723061, 2.518072845058 ], [ 0.322451365625, -1.300479723061, 1.631750845058 ], [ -2.028224634375, 1.206266276939, -0.363553154942 ], [ -0.890477634375, 0.702680276939, 0.204729845058 ], [ -0.521788634375, -0.921671723061, 3.294042845058 ], [ 2.508891365625, -2.056075723061, 0.184102845058 ], [ -0.000576634375, 1.373636276939, -2.371928154942 ], [ 3.422035365625, -1.096300723061, -2.044804154942 ], [ 2.107258365625, 0.566973276939, -3.213261154942 ], [ -2.712565634375, 1.913948276939, 1.377722845058 ], [ -4.098530634375, 1.544010276939, 0.297858845058 ], [ -3.255066634375, 0.098996276939, 1.102129845058 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_490" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4951661179971556372174976
4951661179971556372174976533936488709619728209351331973285201040115027003618866768462196455535032704634575213606650363124755742755553670155098935445252628
2025-04-16T21:44:51
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.413711
[ [ 0.8308182675395851, -0.7158094276765038, 0.03244165600242655 ], [ 0.0224124581320224, -3.1120312787385784, 2.190820075657001 ], [ 4.70649575269664, -6.638698993633077, 4.330985102940971 ], [ -1.9774151030165719, 6.612226260044245, -6.591053769702711 ], [ -1.8720134161910957, -2.804066132985796, 0.7102434784329809 ], [ -1.8462672650946321, 2.2383998142150676, 1.5044604622980737 ], [ -2.237328238857445, 1.8071914846081332, -0.8087050953493532 ], [ -1.2273350145442636, 0.18390689547912467, 0.552978104146824 ], [ -0.1229849034800749, 0.27686635319335706, -0.8634336833149756 ], [ 1.2664165577990598, -0.8314306444142634, 0.014519559920378141 ], [ 1.480101890197055, -1.6731488910714931, 0.374791568014145 ], [ 1.4109683044564827, -0.7355335741223271, 2.3189505929074814 ], [ -1.3419495941206752, 0.5736040932240157, -0.8898931528708007 ], [ -0.06516979234307153, 1.227172310059182, -1.3538642607930889 ], [ -0.39176123779949373, 0.5840766499940284, -0.5966899288976244 ], [ -0.7333281089628095, 0.7477066010253339, -0.08730235248721344 ], [ 0.004296268481527248, -0.1804429270967518, -0.5385248677317763 ], [ -0.4256672902829287, 0.13303829605624704, 0.8704480929500518 ], [ 2.6826105709148043, 0.7135378921987439, 1.0013105158516913 ], [ -0.6382622987862863, 0.01868922776815323, -1.5056531034769218 ], [ 0.47536219326208634, 1.5747459919245028, -0.6668289944976464 ] ]
[]
null
null
null
null
null
null
9.543254
2.65004
null
CO_7869604894830307853902640
7869604894830307853902640372654819535718192318720617005660620574602626151947686302939960062631262445582942271466932555876551829397811571610684106610559437
7545907269567698750419800153893595922490575572622047826137560503063831906346122749217002451241233227885218504428853287915489669453850291821446011065556685
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.108579313098, -1.091352363643, -0.406241679261 ], [ 0.677236313098, 1.132738636357, -1.565665679261 ], [ 2.513394313098, -0.397563363643, -1.571236679261 ], [ 1.772284313098, 0.485348636357, -2.105305679261 ], [ -2.955308686902, 2.184285636357, 0.340609320739 ], [ 0.868881313098, -0.758941363643, 0.101154320739 ], [ 0.272544313098, 0.427793636357, -0.393700679261 ], [ 1.405263313098, -1.779274363643, 2.080662320739 ], [ -2.466757686902, 0.190284636357, -1.013406679261 ], [ -0.782264686902, -1.162543363643, 2.069016320739 ], [ 0.473457313098, -1.227929363643, 1.501384320739 ], [ -2.103250686902, 1.085388636357, -0.318486679261 ], [ -0.778936686902, 1.007202636357, 0.337960320739 ], [ -0.679447686902, -1.774152363643, 2.870654320739 ], [ 2.722643313098, -1.859319363643, 0.123571320739 ], [ 0.243465313098, 1.986893636357, -2.029553679261 ], [ 3.516271313098, -0.625632363643, -1.928176679261 ], [ 2.158676313098, 0.846853636357, -3.106345679261 ], [ -4.102529686902, 1.927198636357, 0.036120320739 ], [ -2.731364686902, 2.118314636357, 1.471541320739 ], [ -2.699434686902, 3.157822636357, 0.021887320739 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_488" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4959050208888328321644478
4959050208888328321644478306972848565242906223750602460228245539774373640403753547695153777468206463086306312201754084835560025270165258448647299419108660
2025-04-16T17:15:37
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.708995
[ [ -2.1956479468306496, 1.6423394077932925, -1.3945173384396972 ], [ -1.555635144916299, -1.7701002832570496, 2.4280090158302468 ], [ 0.2473215699779534, -0.010167060062201848, 0.9049654800119027 ], [ -0.5654230851709001, 0.13721664210078027, -1.736385801207096 ], [ -0.2955178543387715, -0.8976789013524947, -1.8759293458215516 ], [ -0.3099047555835016, 0.9593003387825272, 0.3575067051288666 ], [ 2.3609860241421883, -0.06343314014672999, 0.2985775810976096 ], [ -0.00101022299343481, -0.005743783853734761, 0.7874500671487892 ], [ 0.016696654200389332, 1.0395599527902388, 1.8967769876269143 ], [ 0.04819926607933425, 0.0108584493956494, -0.12279933898131448 ], [ 0.35640951584061736, 0.21524248800393347, -1.612206113476509 ], [ -1.263372927767533, -1.0470629914016996, -0.930928144554985 ], [ 0.9798897911185903, -0.21054586799744818, -0.9627342193716422 ], [ -0.16843394918603355, 0.22701271563273653, -0.26764242488741774 ], [ 0.40716199483810017, -0.8416723239569346, 0.4402921684764341 ], [ 1.0659008764223261, -0.005703567549399122, -0.11205085685056587 ], [ 0.7738045140801325, 0.28862979215035933, -0.501704164123623 ], [ -0.3059166925056482, -0.44752680745247586, 1.4806326967398828 ], [ 0.22442098461885437, 0.5808703643984604, 0.6423615153108686 ], [ 0.3203759888125045, -0.2577633397740126, 0.42282004041728655 ], [ -0.14030460099242198, 0.4563679160130484, -0.14249451027994492 ] ]
[]
null
null
null
null
null
null
3.383561
1.420219
null
CO_3858414487928973474175129
3858414487928973474175129536118385019929191602170129921728548015608507947365312066209310959107239086493529945221662739663257671639215925618144727540202498
12267657984341293012528536621901115060514939241820977487978101659079899895930474415747934258882258863966129076424133700565802682371876933991927497393992383
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.207370849244, -0.980733820826, -0.143611788931 ], [ 0.824373849244, 1.186008179174, -1.582134788931 ], [ 2.607885849244, -0.501882820826, -1.416097788931 ], [ 2.025938849244, 0.612983179174, -2.059303788931 ], [ -3.178181150756, 1.397464179174, 0.589128211069 ], [ 0.941824849244, -0.516532820826, 0.318597211069 ], [ 0.248736849244, 0.548350179174, -0.388529788931 ], [ -0.906659150756, -1.625563820826, 1.324830211069 ], [ -2.100862150756, 0.651340179174, -1.502900788931 ], [ 1.004554849244, -1.449606820826, 2.569096211069 ], [ 0.219819849244, -1.220529820826, 1.493054211069 ], [ -2.003445150756, 1.050989179174, -0.343075788931 ], [ -0.839806150756, 1.095202179174, 0.335886211069 ], [ 0.546274849244, -2.070965820826, 3.165135211069 ], [ 2.753319849244, -1.738357820826, 0.369743211069 ], [ 0.117641849244, 1.895555179174, -2.060106788931 ], [ 3.390513849244, -1.091914820826, -1.869394788931 ], [ 2.398743849244, 0.941689179174, -3.091934788931 ], [ -3.971121150756, 0.698764179174, 0.204134211069 ], [ -2.979223150756, 1.264731179174, 1.645295211069 ], [ -3.508342150756, 2.420255179174, 0.413669211069 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_275" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4998582460004850754498264
4998582460004850754498264928567452762756741502414006515076535206219448445252208041710357607716153349628357770175349910717371917838746897347689387380364443
2025-04-16T21:13:40
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.616645
[ [ -0.5368779823045035, -0.3544057155042674, 1.5938971285158734 ], [ 0.9503498317671704, -0.09875641856390664, -1.0840502098397689 ], [ 1.1742968316128841, 0.1789804210142273, -2.292780822459826 ], [ 1.585698860164269, -0.010350103378726277, 0.12637786344538227 ], [ 0.8127016741875389, -1.7428039558748232, -0.15130604276580126 ], [ -1.5764272858722317, 1.9184648808495404, -1.441573746025894 ], [ -3.0007351465333625, -1.3072300208048566, 1.7360415890234635 ], [ 0.024821025325305484, -0.21266404584328408, -0.23249898185966156 ], [ 0.8778316049553989, 0.4864610830803613, -0.0983535936472508 ], [ 0.8884761926627478, -0.06031089483173071, -0.40533496569534305 ], [ -0.8133317718456429, 1.0627127946544286, 1.4594415873069138 ], [ -2.729500200977241, -2.2584485832967918, 0.24898076028726326 ], [ 3.389393983859522, 0.8025438544518414, 0.5183196634615597 ], [ -0.08861407057861215, -0.34202626517643536, -0.04409788222811361 ], [ 0.5856594695821793, -0.9719689718237324, -0.03221093689500485 ], [ -0.08797666065963246, -0.3480401376243675, 0.2113598915040524 ], [ -0.35552107629732127, 0.6594513280460965, -0.04159896095599817 ], [ -0.5403010378225548, 0.06873871748630425, 0.30467717281565476 ], [ 0.5551987160297333, 0.2882203060033234, -0.8025264897335879 ], [ -0.5293128993423514, 1.1254509630271308, 0.23238617881713897 ], [ -0.585830057810479, 1.1159807637499626, 0.19485079708310704 ] ]
[]
null
null
null
null
null
null
3.70501
1.620872
null
CO_5103142923563102796602346
5103142923563102796602346681159789748026216833592873944996573505697248428474262816944824882511164541813224203732231341709135859946646326780906718904056809
7418783832933112608542422394270688361602142817887831951726443554856986450658139868218925580818873845024435964217219614732541700072773342812893349781070707
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.183117982212, -0.94934753768, -0.206928221323 ], [ 0.997344982212, 1.24916446232, -1.542703221323 ], [ 2.782001982212, -0.39902953768, -1.292934221323 ], [ 2.144921982212, 0.61887246232, -2.049779221323 ], [ -2.943090017788, 1.79786946232, 0.773240778677 ], [ 0.942214982212, -0.52519653768, 0.228526778677 ], [ 0.416506982212, 0.64429646232, -0.456982221323 ], [ 0.791717982212, -2.28367853768, 1.827737778677 ], [ -2.518980017788, 0.05164546232, -0.827330221323 ], [ -0.972586017788, -0.88156553768, 1.632907778677 ], [ 0.264600982212, -1.35972053768, 1.255611778677 ], [ -2.053327017788, 0.93938546232, -0.139872221323 ], [ -0.794508017788, 1.28429046232, -0.007555221323 ], [ -1.158747017788, -1.29876853768, 2.486030778677 ], [ 2.639865982212, -1.66150053768, 0.451016778677 ], [ 0.570680982212, 2.14266246232, -2.022131221323 ], [ 3.720079982212, -0.89163153768, -1.631229221323 ], [ 2.693449982212, 0.97028746232, -2.947424221323 ], [ -3.395840017788, 1.19005346232, 1.612528778677 ], [ -2.250486017788, 2.53026646232, 1.172114778677 ], [ -3.731451017788, 2.04340946232, 0.068467778677 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_94" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4434921145401205619541855
4434921145401205619541855308436130085809435039211726552068523307001237941182746347934922434471935979328353941785464211247730540816104121681972630025292208
2025-04-16T21:57:13
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.954512
[ [ 0.1785999813404863, 0.2314498540781649, 1.562731705204257 ], [ 1.7903191666185796, 0.33761539652254374, -1.183306428033284 ], [ 1.4139520618833654, -4.457230327649173, 0.25398476354597177 ], [ -0.5923508628573625, 2.509839282417248, -0.03435298519039429 ], [ -0.2927613209378424, 2.2167710504799234, 1.4077930747979903 ], [ -1.4475405782970951, -0.5058541862569612, 1.6485914286193173 ], [ -0.6360775891608849, 0.3370292256159839, -0.6930666397417805 ], [ -0.9191729000825153, 4.051950954581608, -1.8490764243072013 ], [ -0.32698066301891476, -1.0413024638498185, -0.48647666850030935 ], [ 0.9151411918061405, -1.746609894088133, -1.605761549551046 ], [ -0.9730169391172828, -2.71610744989386, 3.150195929144734 ], [ 1.1875349473097974, 0.3143616480172463, 1.198509653410951 ], [ -0.3078506502057713, 0.9172993990079793, 0.29686963518815485 ], [ 0.3048242551899862, 0.29814943983635983, -0.01519963625675973 ], [ 0.5093306839827326, -0.2829865506504657, -0.9800204020466318 ], [ -0.627294446465187, 1.0927945902454494, -0.4334121246669826 ], [ 0.6818176577215688, 0.9976262472133861, -0.5728159760439518 ], [ -1.6348220777549836, -0.43522485112895226, 0.3811320194782852 ], [ -0.4224400205294932, 0.07888580290147, -1.4924309220708942 ], [ 1.031368852813988, -1.0019440150143024, -0.593165978711815 ], [ 0.167419249760688, -1.1965131523857844, 0.03927752588559214 ] ]
[]
null
null
null
null
null
null
4.683019
2.023388
null
CO_7412341789399775054135132
7412341789399775054135132988172283272487792014639853837717339734910227274976927365531291640512605132184101698470226961096505597928431757664614936601386844
675629619242697838623684026331387401037989998625076708366693984394602855842762057283003935624589848915062378979692779951780993246886508766525562118549539
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.888456626834, -1.194852118896, -0.579855626387 ], [ 1.094601626834, 1.240568881104, -1.455130626387 ], [ 2.687981626834, -0.478229118896, -1.472957626387 ], [ 2.366640626834, 0.740844881104, -1.932792626387 ], [ -3.045874373166, 1.877572881104, 0.464042373613 ], [ 0.789041626834, -0.599051118896, -0.018227626387 ], [ 0.283068626834, 0.585115881104, -0.548734626387 ], [ 0.652197626834, -2.330637118896, 1.734434373613 ], [ -2.503225373166, -0.360344118896, -0.289060626387 ], [ -0.390721373166, -0.283981118896, 2.106668373613 ], [ 0.364297626834, -1.176084118896, 1.286850373613 ], [ -2.189187373166, 0.764312881104, -0.083764626387 ], [ -0.881012373166, 1.250764881104, -0.209112626387 ], [ -0.776379373166, -0.899367118896, 2.761397373613 ], [ 2.193017626834, -2.041745118896, 0.053551373613 ], [ 0.814119626834, 2.216202881104, -1.768953626387 ], [ 3.521462626834, -1.143109118896, -1.735006626387 ], [ 3.175626626834, 1.326863881104, -2.487581626387 ], [ -3.396323373166, 2.554533881104, -0.296107626387 ], [ -3.978224373166, 1.718392881104, 1.084284373613 ], [ -2.466172373166, 2.674105881104, 1.016130373613 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_160" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1006631630135308994708256
10066316301353089947082560502451581461859806188411356640183509085235500538885866852233154403073508054592550634708691508408547783566636250238163996912563614
2025-04-16T20:30:11
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.082678
[ [ -0.7021883660775079, -2.5670046322987443, 3.147025418005504 ], [ -2.602466509704173, -0.12263677997477926, 1.1626630502397968 ], [ 1.8164698735227425, 2.6228453584333984, -3.287548843297 ], [ 1.5067772908229657, -0.23590526978425416, -0.727096697524374 ], [ 2.4356163636664814, 3.2810191768049375, -0.540674485843109 ], [ -2.27107512428071, 0.12686327776286255, 0.6203244567492064 ], [ 3.5235540609824403, -0.22749077688753544, 0.5417667870327778 ], [ -0.19908748571560897, -0.15259608969748864, -0.0645316935722488 ], [ -0.6562327818647068, 0.4847190202240938, 0.20532579230115527 ], [ -0.22363080756371834, -1.2658384635964406, 0.9150411283854538 ], [ 0.15103281890665002, 0.27996154423251374, 0.5000248260422498 ], [ -0.4485739248966217, -0.10951739422082166, -1.3630018609877466 ], [ -0.7370645225268717, -1.9822554610873593, 0.7096924667180663 ], [ 0.056662042940138185, 1.2340841108363612, -1.0804316569961276 ], [ -0.3558132487457589, 1.1397285615524424, -1.726031426998555 ], [ -0.1189683224511019, 1.0607369580016677, -0.5617462294619802 ], [ 0.7811900188482265, 0.009327077094196846, 0.05829176154311025 ], [ -0.2114118618144879, -1.3060101692857913, 0.8007314392964372 ], [ -1.77748709291239, -1.208538647837534, 0.15214060351170927 ], [ 0.1346390771277844, -0.130145333511728, -0.017683818104260368 ], [ -0.10194149795536592, -0.931346066811384, 0.5557189830627508 ] ]
[]
null
null
null
null
null
null
4.581142
1.949799
null
CO_1182937258000244306769124
11829372580002443067691243926099762482190599848703547310142797551815251159852848267200942699471275560630040112756270483701377908576070416509263547806545881
4588777046176492893923156904102892381875077090378152188490598481805539221085741172001349717240907028099461284326147292655186664159104955831386994787236708
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.235076924048, -0.766756090627, -0.012503897574 ], [ 0.511182924048, 0.485960909373, -1.859508897574 ], [ 2.699242924048, -0.189629090627, -1.112321897574 ], [ 1.865600924048, 0.558213909373, -2.007590897574 ], [ -3.063015075952, 1.551301909373, 0.743996102426 ], [ 0.864630924048, -0.676738090627, 0.234979102426 ], [ -0.056796075952, 0.013179909373, -0.628667897574 ], [ 1.282118924048, -1.936094090627, 2.218477102426 ], [ -1.714303075952, 2.165696909373, -1.240741897574 ], [ -0.857316075952, -1.508254090627, 1.742766102426 ], [ 0.461926924048, -1.422687090627, 1.479814102426 ], [ -1.981704075952, 1.425181909373, -0.327297897574 ], [ -1.244159075952, 0.338251909373, -0.069845897574 ], [ -0.896049075952, -2.185648090627, 2.489396102426 ], [ 2.780544924048, -1.386639090627, 0.795774102426 ], [ -0.212053075952, 0.733330909373, -2.613655897574 ], [ 3.746454924048, -0.204534090627, -1.364019897574 ], [ 2.269431924048, 1.212047909373, -2.847923897574 ], [ -2.439415075952, 2.423376909373, 1.243954102426 ], [ -4.008411075952, 1.970532909373, 0.369176102426 ], [ -3.133780075952, 0.717138909373, 1.403615102426 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_380" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4979233525060241350342459
4979233525060241350342459944622286611960209013456959338833165622589717597115228481060600522564878464675372403515523894577102622738925430185305266580658838
2025-04-16T21:13:40
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.616185
[ [ -1.3822039898279304, 1.4194816714061425, 2.4550777601921885 ], [ -1.1421931313958067, -1.234562660119935, 1.4250303893851786 ], [ 0.5466895846065641, -1.1569777737743205, 0.6463688182947195 ], [ -0.5017043016884369, 1.829672827253098, -1.745913436490872 ], [ -1.4197178791799623, -2.3224139508556187, -0.5153856869217747 ], [ -0.022653046653903854, 3.527015008694361, -4.266685673138351 ], [ -1.3976913164485327, -0.06323473952014448, 2.369433205922129 ], [ 0.2768454786967602, 3.380135210083666, 0.058320434376628955 ], [ -1.3900011182648562, 3.697507021239779, 2.588279248453974 ], [ 1.2258799914838645, -1.1740052114792048, -1.6717502556062336 ], [ -1.9705939147468625, -3.1868750044609966, 2.6699601447331145 ], [ 3.604469155539924, -2.244929585024078, -1.6361993308591756 ], [ 0.9056519336103912, -3.1588330249791756, -0.3054812789631017 ], [ -0.0658247366110523, 0.08686791906183444, -0.22633492959374826 ], [ 0.9405911356479274, -0.4646606512562399, -1.1058326386079012 ], [ 0.6644888872523306, -0.2540880634653732, -0.08877557295175831 ], [ -0.530264039045819, -0.5320278176149453, 0.37040897599481815 ], [ 1.572351887844318, -0.04487347289112122, -1.0388095330447087 ], [ -0.3139421098239677, 0.670693504385198, 0.12763444559125467 ], [ 0.5655168178867431, 0.6091465761576832, -0.47916012887246995 ], [ -0.16569528888169274, 0.6169622169024594, 0.36981504200327414 ] ]
[]
null
null
null
null
null
null
5.535789
2.430561
null
CO_8414023259536484878698533
8414023259536484878698533140014717349070265044436817082959799986185400166970819611989901388264150147693894108489191966875227373121182526930015774630334430
10515317858490827599344305998201699697761224390705634919595362118292545590881841538586784696206889219880697162321677389226007802801234981955967703724228675
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.982873722252, -1.174105593536, -0.449446624651 ], [ 0.961568722252, 1.375924406464, -1.367192624651 ], [ 2.572327722252, -0.503983593536, -1.551520624651 ], [ 2.008146722252, 0.680531406464, -1.946868624651 ], [ -3.163773277748, 1.679836406464, 0.167719375349 ], [ 0.927856722252, -0.531928593536, 0.323183375349 ], [ 0.384142722252, 0.741173406464, -0.284039624651 ], [ 0.288157722252, -2.493466593536, 1.491260375349 ], [ -1.908080277748, -0.263060593536, -0.893713624651 ], [ -0.337962277748, -0.445811593536, 2.395600375349 ], [ 0.302477722252, -1.239619593536, 1.410526375349 ], [ -2.020885277748, 0.807662406464, -0.234329624651 ], [ -0.840899277748, 1.519878406464, 0.141228375349 ], [ -0.593497277748, -1.103539593536, 3.068580375349 ], [ 2.218552722252, -2.063208593536, 0.148648375349 ], [ 0.416079722252, 2.245470406464, -1.771837624651 ], [ 3.469662722252, -0.814608593536, -2.119811624651 ], [ 2.174287722252, 1.164641406464, -2.888619624651 ], [ -3.964739277748, 1.258728406464, -0.474676624651 ], [ -3.491946277748, 1.466660406464, 1.218465375349 ], [ -2.898023277748, 2.692850406464, -0.108285624651 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_31" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1010887258587332610829039
10108872585873326108290397427090411577098891867860864517314213852159909534489470102978049064781280214648323968774673099596337295495167297450243756582213891
2025-04-16T17:06:57
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.540019
[ [ 1.5689395032342985, -0.6607050840239194, 0.011785178770676173 ], [ -1.2854915094357586, -2.3743331648081822, 2.4967885375472876 ], [ 2.0993575486301026, -1.239484229579629, 0.026033522651143785 ], [ 0.6503420619887568, -0.28328476058569363, -0.6823731374921836 ], [ 0.6518262630235322, -0.8578987278293906, -1.3262565089803484 ], [ -1.5288799663093517, 0.9251423188497082, 2.90545816527589 ], [ 0.03558097009405656, 2.5420317715473177, -2.224723780186087 ], [ 1.9078933922154708, 0.12317668151976786, 2.405630145968616 ], [ 2.1256798359044686, 1.9040862944392147, 2.511420236324411 ], [ 0.10825599597045156, -0.08376849835437374, 1.5016785098800123 ], [ -2.543193496923314, -0.8279292408800221, -4.594735771423683 ], [ -1.2243712705620637, -1.7373734002104713, -1.1306350247491432 ], [ 0.42617448357147847, -1.4214982540673897, -0.625926517500815 ], [ -0.0025744293483367323, 0.3019099458447431, -0.7901328025012457 ], [ -0.3999719771694732, 0.8139189137223629, -0.5970024486051017 ], [ -0.7315088349399614, 1.0987561286095877, -0.13872037980535917 ], [ -2.008744782001688, 0.8311852500140072, 0.2025647716255115 ], [ 0.6735972262759767, 0.09187435393404889, -0.6431279390289325 ], [ -0.8243555289746993, -0.4222851280504363, 0.27674766965346165 ], [ 0.00017088802403730685, -0.25636467460672696, 0.6632537707154602 ], [ 0.3012736267319745, 1.5328435044128768, -0.24772619819095668 ] ]
[]
null
null
null
null
null
null
5.316474
2.126408
null
CO_7869784645207881708346220
7869784645207881708346220264347379580356510054004763448605075898042295951452665154880753675245551906771705223788242700064473447541768549071027076210464445
5706797560576311745104780312751067510381656521107489485654454833099231879041671516002451888403220309810604914308457194709713292128131395797512055105496993
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.946369447638, -1.343225142477, -0.521017903478 ], [ 0.919561447638, 1.099247857523, -1.556753903478 ], [ 2.548530447638, -0.720535142477, -1.621281903478 ], [ 2.034583447638, 0.500951857523, -2.082285903478 ], [ -2.909434552362, 1.934670857523, 0.771186096522 ], [ 0.867187447638, -0.730496142477, 0.086154096522 ], [ 0.283557447638, 0.431769857523, -0.417034903478 ], [ 1.168420447638, -1.174899142477, 2.497356096522 ], [ -2.566373552362, 0.395863857523, -1.124808903478 ], [ -0.823698552362, -1.527055142477, 1.496214096522 ], [ 0.482054447638, -1.117589142477, 1.552633096522 ], [ -2.091831552362, 1.070662857523, -0.192950903478 ], [ -0.762941552362, 1.187940857523, 0.220508096522 ], [ -1.023786552362, -1.836974142477, 2.416833096522 ], [ 2.406495447638, -2.239939142477, -0.017703903478 ], [ 0.581870447638, 2.006246857523, -1.991083903478 ], [ 3.574767447638, -1.153440142477, -1.972843903478 ], [ 2.491711447638, 1.043199857523, -2.889930903478 ], [ -3.954109552362, 1.739852857523, 0.603347096522 ], [ -2.548534552362, 1.851096857523, 1.784985096522 ], [ -2.747497552362, 2.935169857523, 0.442728096522 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_266" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4466016804943514309882878
44660168049435143098828781059157271928784331376027666487414563385575428909890121800168198480403165422340780227267086966940761195059825326240533591786200
2025-04-16T16:46:17
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.252831
[ [ 1.5682764746570073, -0.42680964029504515, 1.3971975808217365 ], [ 2.715470909043256, 2.043611504906893, -1.7985774929815666 ], [ 1.4437057585648962, -0.33088785211940114, -1.5186368302343822 ], [ -1.0306669385648324, -2.1020607053939564, 0.5148654145444347 ], [ 0.11171668021777435, -0.7963563690969262, -2.199995754017561 ], [ 0.9477033698967908, 0.2901984297160437, -1.287892138466258 ], [ -1.7422428835832962, -2.4048034303738244, 2.2405297136928377 ], [ -0.42655562962023663, 0.016369941165163254, 0.1862034206300136 ], [ 0.9697963343969558, 0.08893369663655067, 0.5803947007899348 ], [ -0.7294231007553347, -1.167720295499795, 0.10698123271028903 ], [ 0.3795716070755458, -0.1432445099311652, 1.0471856604670453 ], [ -0.14482956688739487, 1.5520214711784337, 0.12288453959562652 ], [ 0.45839371988464545, -0.7180586878295951, -0.683199040288077 ], [ 0.06876136367583655, 0.22568190003061217, -0.21368187852946807 ], [ -1.9589035028690571, 0.4949065584811223, 0.21983314343443727 ], [ -1.3049650724051194, 1.4435774109557045, -0.7801155467672494 ], [ -1.3607373606885487, 0.9357607405685607, 0.2816053211164438 ], [ 0.6534365269200607, 0.8709221776208619, -0.3675323387500189 ], [ -0.5853141345264022, 0.6691728431769455, -0.23503728921681388 ], [ -0.3716360516449367, -1.1930468032637616, 1.7242439327595445 ], [ 0.3384414972637763, 0.6518316194180521, 0.662743648740395 ] ]
[]
null
null
null
null
null
null
3.845128
1.726824
null
CO_1281108806171418435467220
1281108806171418435467220074454241852972673195609256608489672865106058522714238530652597235476123652453410907664540193135645764267998698000306637373685608
11606626747303890954382406299447517004287285083297024155794443717404112235797582027461902453964343383801888857378544597669860781722356602733171242037024023
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.745550139432, -1.399106281644, -0.596738607095 ], [ 0.665379139432, 0.856809718356, -1.643967607095 ], [ 2.541101139432, -0.589654281644, -1.403927607095 ], [ 2.007905139432, 0.575470718356, -1.978944607095 ], [ -2.554244860568, 2.461262718356, 0.862247392905 ], [ 0.506998139432, -0.922893281644, -0.099955607095 ], [ -0.012315860568, 0.254097718356, -0.670029607095 ], [ -0.227107860568, -1.315956281644, 2.103350392905 ], [ -0.216612860568, 2.164541718356, 0.945177392905 ], [ -0.756643860568, -2.752015281644, 0.450005392905 ], [ -0.220378860568, -1.641819281644, 0.940349392905 ], [ -1.258008860568, 1.716088718356, 0.559836392905 ], [ -1.319298860568, 0.664869718356, -0.281146607095 ], [ -1.130215860568, -3.245939281644, 1.208163392905 ], [ 2.410911139432, -2.264070281644, -0.255598607095 ], [ 0.333626139432, 1.746603718356, -2.088919607095 ], [ 3.567985139432, -1.021501281644, -1.685076607095 ], [ 2.440399139432, 1.013685718356, -2.853130607095 ], [ -2.498360860568, 2.587959718356, 1.955369392905 ], [ -2.463917860568, 3.399790718356, 0.167710392905 ], [ -3.416531860568, 1.839319718356, 0.487202392905 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_409" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4535055415272666122500590
4535055415272666122500590488930318297760699568957773330806421306185340074678547972387327652173932814261321531018868115553342453908660446280471220523232972
2025-04-16T16:45:11
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.334112
[ [ 0.12044275391765699, -1.5359767058375426, 0.7398891201392487 ], [ 0.05599991374992951, -2.7178277657421326, 1.338001115278657 ], [ -7.552508086481208, 1.8596019189662596, 2.650451036342302 ], [ 3.331370875293165, 0.6971463589081143, -2.4991511253082757 ], [ 2.6400084113525155, 0.967023789212577, -0.9332963693385598 ], [ 0.16431112557376554, 4.667546956350086, -2.5532159138814037 ], [ 0.9426855452029702, -2.33761488732337, 0.7391797574518816 ], [ -0.6675280884368955, -1.6324907737839822, 1.1616727803105198 ], [ 1.3884942283373567, 1.7468928629522114, 4.179593672869458 ], [ -1.4472601844180937, -0.3228997302298611, 2.5485059077447696 ], [ 1.0805265686480474, 0.6161298554977369, -1.1950936025471217 ], [ 0.13794097206571684, -3.7599102758748746, -3.503675655667654 ], [ -0.4730227444470468, 0.40673441524416165, -1.1288913701081975 ], [ 0.4653290001025437, 0.9543099823436529, -1.5818486560921226 ], [ 1.154965709580065, 0.18047833849914224, -0.7785422212579419 ], [ -0.3211985775657324, 1.249512794456663, -0.5898377274454171 ], [ 2.8915481697312, -0.8697295414266306, -1.1414542748026293 ], [ -1.2293353492442827, -0.6914912532783284, 1.5070201214919972 ], [ -0.6784551573906824, 0.5266648525732529, -0.22025411077042248 ], [ -0.5927603970004824, 1.5432390004793852, 0.475785400227198 ], [ -1.4115546888274835, -1.5473401923976127, 0.7851621152609857 ] ]
[]
null
null
null
null
null
null
8.217262
2.900431
null
CO_7872297281192237898843106
7872297281192237898843106612774302243587829252408912121697230200456560752315295204383310101270348933139210977358281127277708496370199405452333169670201608
7962706870764776530251517891623579500793583728022979856197936068262678560676539842352046339749437155568448314077728562265366474289156661545175000701076641
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.092956634544, -1.131518391727, -0.150360350132 ], [ 1.085545634544, 1.311352608273, -1.086314350132 ], [ 3.007742634544, -0.432496391727, -1.052456350132 ], [ 2.336130634544, 0.760835608273, -1.482911350132 ], [ -3.125657365456, 2.074770608273, 0.220512649868 ], [ 0.793876634544, -0.794408391727, 0.278059649868 ], [ 0.276400634544, 0.570815608273, -0.202316350132 ], [ -0.627826365456, -0.882202391727, 2.076280649868 ], [ -2.219294365456, 0.803954608273, -1.617580350132 ], [ 0.403411634544, -2.858531391727, 1.266833649868 ], [ 0.062611634544, -1.529045391727, 1.334138649868 ], [ -2.048167365456, 1.288600608273, -0.455263350132 ], [ -0.910185365456, 1.092655608273, 0.337726649868 ], [ 0.065567634544, -3.317047391727, 2.108107649868 ], [ 2.269780634544, -2.096624391727, 0.369752649868 ], [ 0.742812634544, 2.240312608273, -1.454565350132 ], [ 3.865855634544, -0.883948391727, -1.362937350132 ], [ 2.939426634544, 1.350006608273, -2.301499350132 ], [ -2.641684365456, 2.599507608273, 1.061454649868 ], [ -3.373055365456, 2.589460608273, -0.712817350132 ], [ -3.999699365456, 1.556455608273, 0.468037649868 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_264" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1014878673981428289562079
10148786739814282895620792805363508905640080313546464803029779060887978918481356662526073035389628370673650561502939824444866793840572914089203402653262951
2025-04-16T21:28:46
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.171662
[ [ -0.33379726719951475, -3.242941586219214, 1.9429927619340208 ], [ 0.324410225208418, -1.5059023434226073, -0.08027875226885658 ], [ 1.3901827845971917, 1.3804245536391837, -3.0731301449249115 ], [ -0.04039207069374449, -0.5483102848777995, 0.2847195779600979 ], [ 1.3868325866817055, 0.4151282631416483, 0.051226078106111225 ], [ -1.294620790325216, 3.0242440732928766, 0.6392846318510367 ], [ -0.1302238637999957, 1.558393999087445, -0.01568067280663678 ], [ -1.227371665622961, 1.822237800283476, 1.3891774026826393 ], [ -0.21778392898162952, 0.8381666502609024, -0.4523285891025063 ], [ 0.4475416633215481, -1.7436879906719722, 2.112461824300084 ], [ 0.8675648824505354, -2.117329784131058, -2.1391875327423304 ], [ -0.9866745396671118, -0.7158781592597326, -1.0698334591030818 ], [ 0.3875713202264842, -1.0412002872136534, 1.8964222544844618 ], [ 0.04572533278459464, 1.0690703959335166, -2.1835320377417253 ], [ -0.015209143901976368, 0.5365051936906119, -0.19633003196139986 ], [ 0.3771693704843768, 0.35306440869673567, -0.11494599129524849 ], [ 0.26844364890561234, 1.166704414877325, 0.1478493010325051 ], [ -1.100324424293067, -0.8375483237724106, 0.8046909292842819 ], [ -0.081089661116999, 0.002190541972574167, 0.6872992466934718 ], [ 0.12303336139141402, -0.9773312558759708, -0.5287359562751252 ], [ -0.19098782050105115, 0.5639997206194236, -0.10214084031252041 ] ]
[]
null
null
null
null
null
null
3.79517
1.810565
null
CO_1191094042057649674296040
11910940420576496742960401883467942170315481786050368478393592343732569909138400079852258419935106541035832066736889542244708342241240917489476950035652421
5961031659483557987988276319058851736365759133150984836565316705883035985428257417272718563922038520967252936838136201489166737863014988146452197013385620
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.899855699235, -1.28949942885, -0.428611182672 ], [ 0.776584699235, 1.03219757115, -1.425901182672 ], [ 2.349528699235, -0.79429942885, -1.591198182672 ], [ 1.938876699235, 0.51309857115, -2.060528182672 ], [ -3.359135300765, 1.35951657115, 0.404188817328 ], [ 0.777680699235, -0.85159342885, 0.251998817328 ], [ 0.159788699235, 0.26436557115, -0.378558182672 ], [ 1.050301699235, -2.45755342885, 1.894524817328 ], [ -1.940398300765, 1.87672857115, -1.506997182672 ], [ -0.195519300765, -0.56315642885, 2.478636817328 ], [ 0.539265699235, -1.35324342885, 1.673329817328 ], [ -2.019462300765, 1.44796157115, -0.386334182672 ], [ -1.017596300765, 0.76868357115, 0.197579817328 ], [ -0.209096300765, -1.04756142885, 3.391125817328 ], [ 2.318406699235, -2.24588842885, -0.047680182672 ], [ 0.202393699235, 1.88659957115, -1.767826182672 ], [ 2.989483699235, -1.51195242885, -2.158217182672 ], [ 2.539069699235, 1.08239257115, -2.847803182672 ], [ -3.167285300765, 0.68221657115, 1.233467817328 ], [ -3.704276300765, 2.37494457115, 0.763531817328 ], [ -4.059609300765, 0.82405357115, -0.258325182672 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_274" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1052085243448550583521060
10520852434485505835210600742111628206002657719452511303180617613018529807073349020527007420163060780130949528814496722828172126815608224957430584871184345
2025-04-16T17:07:20
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.381251
[ [ -0.31495565734312314, 0.10915430009774975, -1.652953858786343 ], [ -3.568703225112064, 0.9516276205282432, 1.6582960271324083 ], [ 2.0232572289939648, -2.117772044310723, 0.9040050212559613 ], [ 0.5647044194640259, 0.8880599891185832, -2.4917500609682754 ], [ -1.8962772623038657, -1.4277693951689068, 0.2421434350023014 ], [ -0.7478155291800197, -0.0056002422958642585, 0.08378705506121245 ], [ 1.7686351348201903, 0.05829746177256409, -0.8160376836056471 ], [ 0.9590853424542785, 0.5469235471500464, -0.218183739342952 ], [ -0.31982526985320864, 0.008500346545598359, -2.0366923240371024 ], [ 1.6950182792485238, 0.821976472645193, 0.11671929112735124 ], [ -2.581033017651326, -0.46136438943543606, -0.4447856860381055 ], [ 3.493131773675572, -0.014322462947764084, 0.7000984032523497 ], [ -0.4340760646047493, 0.21132686484958604, -0.54294597872045 ], [ -0.6334552951719323, -0.5309498101132161, 0.7064991900157755 ], [ 0.43102922042822633, 0.3200552298104579, 0.18758059141118402 ], [ 0.04914834231067728, 0.0926629900782325, 0.0038911503898361732 ], [ 0.4075202482933813, -0.6864637888729153, 0.5528635598329328 ], [ -0.9320529102179007, 0.014418457132500777, 1.474543159072196 ], [ -0.19086826321648195, -0.5152235085437481, -0.2631725827590758 ], [ -0.7206230268992501, 0.7455403622892962, 0.054205633819576424 ], [ 0.9481555319165547, 0.9909219993108176, 1.781889397090455 ] ]
[]
null
null
null
null
null
null
4.048603
1.761328
null
CO_1078392927170817915447338
10783929271708179154473384339862504999609565522344012032657807077149051598849849755039251608251874729813997461882060797964147092685484950526632906949491763
9321885144478201635612782017645754253123976372860468489403347142920818986902747760331596064189897177497757289898810235052643650005933272354599064683055662
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.052172938719, -1.211184728411, -0.161520236018 ], [ 0.884616938719, 0.881823271589, -1.646326236018 ], [ 2.506189938719, -0.788298728411, -1.430453236018 ], [ 2.022609938719, 0.284946271589, -2.100851236018 ], [ -3.179109061281, 1.140594271589, 0.529000763982 ], [ 0.905217938719, -0.577519728411, 0.320619763982 ], [ 0.207077938719, 0.402187271589, -0.444755236018 ], [ -0.643584061281, -1.583661728411, 1.900253763982 ], [ -2.326242061281, 1.061298271589, -1.714344236018 ], [ 1.260907938719, -0.621243728411, 2.604059763982 ], [ 0.413600938719, -1.009137728411, 1.670957763982 ], [ -2.225240061281, 1.062194271589, -0.545827236018 ], [ -0.941696061281, 0.911433271589, 0.137019763982 ], [ 0.863071938719, -0.636818728411, 3.469332763982 ], [ 2.374978938719, -2.154148728411, 0.291586763982 ], [ 0.380019938719, 1.669449271589, -2.212952236018 ], [ 3.314171938719, -1.259958728411, -1.988492236018 ], [ 2.520849938719, 0.535706271589, -3.104899236018 ], [ -4.102205061281, 1.685317271589, 0.292264763982 ], [ -3.268196061281, 0.048845271589, 0.797173763982 ], [ -2.726951061281, 1.586416271589, 1.357502763982 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_400" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1053848740776439298937578
10538487407764392989375785948066045012988263197526079172310703787228942493658576115489350383969832995376346631540123353225477660418739213421531017902810942
2025-04-16T21:37:17
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.508344
[ [ 0.04763062767181953, -1.8073181974211796, 2.7007416062082488 ], [ 0.13096650314286984, 3.141104305607415, -1.9538359126529945 ], [ -0.6766488720656678, 0.08024692926796276, 0.36567743333417135 ], [ 1.6057985728820852, 0.36977580597026544, -1.5949949578890847 ], [ -1.7211491438290019, 0.22454172340886674, -0.3785233398835281 ], [ 0.15605511294091942, 0.10626997058020371, -1.0847712086499575 ], [ -0.38733740434303787, -2.120409879834544, 0.44780694968598306 ], [ 0.5212568257803628, -1.348653335906, -0.38791830940019395 ], [ 0.12652566858735964, 0.3010658681524952, -0.39506671964867207 ], [ -0.0382248019431128, -1.2723423909774594, 0.3615129968032729 ], [ 0.026506199094058113, 2.9708359127049158, 0.860656688779959 ], [ -1.1756400431046399, -1.0244219236263918, 0.6917707533200719 ], [ 0.38721942897668593, 1.0729612361473329, -0.9566102523715047 ], [ 0.0936932514393487, -0.009741978012119195, -0.31303957294509094 ], [ -0.24558694857120872, 0.5584083624306887, -1.1773100679403394 ], [ -0.8257704246314689, 0.007298922184976077, 0.7293282047766765 ], [ 1.3544554110114126, -0.8940005239516366, -0.5033403910272616 ], [ -1.6938933201109774, -0.7084074864572116, 2.2179461075665468 ], [ 0.7942512555401888, 0.16098517395731404, -0.4350961823467772 ], [ 0.3554660663543947, -0.3922823773952532, 0.3278978895277527 ], [ 1.1644260351262237, 0.5840838832206591, 0.4771682847013792 ] ]
[]
null
null
null
null
null
null
3.701508
1.665754
null
CO_6813182596600129896099768
6813182596600129896099768358272689221244773467370992655647480300349145035926494862470333835731766746185815872304187096623997124097295927694172097644868663
1283372182403387684052183934003877550157285876100995039554555693277164895271483047444086556554569586512213735009291816707231745454873596115717195852020042
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.710576607997, -1.442766259628, -0.739760384472 ], [ 0.751177607997, 0.882852740372, -1.588121384472 ], [ 2.399417607997, -0.798876259628, -1.752788384472 ], [ 1.861357607997, 0.373717740372, -2.251313384472 ], [ -2.641863392003, 2.298423740372, 0.805619615528 ], [ 0.557546607997, -0.935597259628, -0.076993384472 ], [ 0.125477607997, 0.353084740372, -0.479842384472 ], [ -1.135994392003, -1.231669259628, 1.574363615528 ], [ -0.219025392003, 2.579066740372, 1.149322615528 ], [ 0.035664607997, -3.041054259628, 0.888979615528 ], [ -0.295045392003, -1.764038259628, 0.858480615528 ], [ -1.150991392003, 1.998979740372, 0.669939615528 ], [ -1.080941392003, 0.785550740372, 0.024735615528 ], [ -0.477382392003, -3.409734259628, 1.635694615528 ], [ 2.121800607997, -2.346887259628, -0.197691384472 ], [ 0.477164607997, 1.833382740372, -2.075781384472 ], [ 3.294033607997, -1.173124259628, -2.161733384472 ], [ 2.419904607997, 0.865475740372, -3.190156384472 ], [ -3.047311392003, 2.209649740372, 1.850445615528 ], [ -2.881305392003, 3.331688740372, 0.444199615528 ], [ -3.315187392003, 1.602465740372, 0.199800615528 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_58" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4562928344005159480636813
456292834400515948063681392461988692010597205475649813334766876576199873271507796980151562252627037667676121338188750597156539829545597635790388241230679
2025-04-16T18:07:18
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.457602
[ [ 2.172310691243344, 0.16101719814098103, -1.6299115671288813 ], [ -0.02161293473759352, 0.5770742354246311, 0.526319683345495 ], [ -1.6287227351129792, 0.837228715391849, 1.027466366662362 ], [ -0.28829269793078866, -2.0880465373671666, 0.7277054859975125 ], [ 1.3059872093231, 1.1969270716963316, -1.66375690250259 ], [ 1.1236400031707068, -0.6739399873743628, -1.1725442092056524 ], [ 2.2562999001328854, -0.09778230625637419, -0.9022681331901601 ], [ -0.5350823124916557, 1.7153286556453406, 0.2895003146092139 ], [ -0.20959723668064031, 1.207665601935396, -0.0747449272607861 ], [ 2.367244469147245, -0.8901313430784284, -2.1268866754984552 ], [ -1.849500835902272, -1.2665910286746822, 1.569057433687841 ], [ -1.696289413870635, -0.7333530480704882, 2.534638816336897 ], [ -2.3901995141387147, 1.0793196870189363, -0.6841929957415642 ], [ -0.041801088319691364, -0.5850813488121516, 0.4029205722186633 ], [ -1.192391354163242, 0.8048987511734014, 1.1309576966060784 ], [ -0.35021341662631356, 0.12098134512830382, -0.12292390671858147 ], [ 0.25888840826455417, -0.39643900921717823, -0.051974803702699975 ], [ 0.2655349487308423, 0.48762916408424306, -0.1103586036585092 ], [ 0.6665999170209432, 0.00821168824344023, 0.5369648570779023 ], [ 0.22421392794363998, -0.9055218460658355, 0.009571933362662136 ], [ -0.4370159351569372, -0.5593956590175732, -0.21554043539947687 ] ]
[]
null
null
null
null
null
null
3.304516
1.709208
null
CO_7208438363701775014718038
7208438363701775014718038747597203348555816054664329846035990871960806160799662815547716053461703129235989233446994903106059967107077595532875829177001631
310589408861928213566612568154094183593882772537237790666720295593619826629996885986064671863854054647047057819686798633620958525012283558405676394939600
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.783966247003, -1.170969565827, -0.567489648183 ], [ 0.999597247003, 1.391284434173, -1.278544648183 ], [ 2.432630247003, -0.487917565827, -1.660943648183 ], [ 2.049718247003, 0.849274434173, -2.009541648183 ], [ -3.095275752997, 1.596938434173, 0.261489351817 ], [ 0.815393247003, -0.513901565827, 0.263830351817 ], [ 0.391898247003, 0.732477434173, -0.178195648183 ], [ 0.526743247003, -2.423487565827, 1.608638351817 ], [ -1.799809752997, -0.149157565827, -0.976985648183 ], [ -0.744200752997, -0.538151565827, 2.211116351817 ], [ 0.245374247003, -1.247022565827, 1.408997351817 ], [ -1.819397752997, 0.837814434173, -0.282013648183 ], [ -0.670863752997, 1.307945434173, 0.397071351817 ], [ -1.070733752997, -1.209407565827, 2.812037351817 ], [ 2.235393247003, -2.206935565827, -0.539225648183 ], [ 0.673119247003, 2.409569434173, -1.487000648183 ], [ 3.177647247003, -0.986070565827, -2.269213648183 ], [ 2.448716247003, 1.305325434173, -2.906754648183 ], [ -4.011065752997, 1.322391434173, -0.324372648183 ], [ -3.242116752997, 1.625396434173, 1.352300351817 ], [ -2.840805752997, 2.681776434173, 0.075916351817 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_244" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1055102420769775820373049
10551024207697758203730497691077890718563137224210474547210613009912808275981588498577567280634599800211835945110161565449965132038113748358467995029423906
2025-04-16T15:42:40
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.581215
[ [ 0.22121963301110584, -2.491060819896611, 2.943830298977737 ], [ 3.2072640228628972, 0.10373498574470005, -3.704321472430868 ], [ -0.06252405051681194, 2.2863528248936613, -1.95528134368961 ], [ -1.052624615395842, 1.8301089329362212, -0.27420369140921974 ], [ 0.7427955270361238, 0.4627070016955087, 1.1217648573821777 ], [ -2.059214802260567, 3.506483272633266, 0.6934582258651576 ], [ -3.295932475324297, -1.8640688773209393, 4.058636709446728 ], [ -3.0666145002799374, 0.6539015118095952, -5.1740699016812 ], [ -0.23373634912535124, -1.676236822624886, -1.9791626092666794 ], [ 1.211257295468032, 1.2884001143891577, -2.092333690908108 ], [ 1.7016583290400926, -2.0744780160706977, 4.579689963047472 ], [ 1.483444155139877, 3.6301579529015022, 4.493260466996041 ], [ -0.48442033012243646, -1.8191544415139105, -0.9050576176028606 ], [ -0.17951963134355217, -0.5612293960507463, 1.944125506818502 ], [ -0.0030944850752311318, -0.16010030148965543, -0.021926321509331017 ], [ 0.5982665879255439, -0.6310520216801665, -0.22623249221651143 ], [ 1.190076602419959, -0.6462112671714287, -0.9729453061858305 ], [ -0.11688959554153706, 0.004826116284476467, 0.139699379954583 ], [ -0.5819865608579518, -0.24638094845839337, -1.209323734275182 ], [ 1.0057880702939777, -0.6999565740860485, -1.0424868347472798 ], [ -0.22521282766241268, -0.8967432266676301, -0.4171203927198767 ] ]
[]
null
null
null
null
null
null
6.050017
2.794447
null
CO_1363248769791333996318665
1363248769791333996318665635605440095729076475706038437051717623191996387558461737636428790474818283532592610488065730157803571233145069107540153286937270
9828790196873885614519225637847446632187745092425213069068549300386182067343507316408559219224412482274481945023149732858891560533059945834781207180896030
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.966192082072, -1.294870127915, -0.527569044458 ], [ 0.849801082072, 1.118326872085, -1.508994044458 ], [ 2.546465082072, -0.731926127915, -1.603283044458 ], [ 2.019682082072, 0.443120872085, -2.121099044458 ], [ -2.931518917928, 1.963507872085, 0.755824955542 ], [ 0.889536082072, -0.762312127915, 0.097952955542 ], [ 0.360028082072, 0.498176872085, -0.458076044458 ], [ 1.194789082072, -1.206799127915, 2.558901955542 ], [ -2.546366917928, 0.415262872085, -1.137240044458 ], [ -0.847293917928, -1.540776127915, 1.517778955542 ], [ 0.459415082072, -1.121706127915, 1.491065955542 ], [ -2.119870917928, 0.996561872085, -0.225066044458 ], [ -0.731409917928, 1.207774872085, 0.206627955542 ], [ -1.000217917928, -1.932633127915, 2.353684955542 ], [ 2.453109082072, -2.145724127915, -0.041692044458 ], [ 0.392427082072, 2.087596872085, -1.803623044458 ], [ 3.491766082072, -1.088053127915, -1.906134044458 ], [ 2.521549082072, 0.917504872085, -2.977894044458 ], [ -3.998742917928, 1.776037872085, 0.872805955542 ], [ -2.712066917928, 1.980131872085, 1.870754955542 ], [ -2.742496917928, 3.049122872085, 0.510690955542 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_265" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1016581292722608838121329
10165812927226088381213298046176956670424028021024284613267903813508448069617387301539412694235439713305905040202676561856890728604960152987074452977829490
2025-04-16T16:23:37
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.112283
[ [ -1.2918830391716463, 0.9598352746335115, -2.1738755110129393 ], [ 0.7518719077551532, -1.1998037845837826, 1.2610372193587471 ], [ 1.7199838783045254, -0.629232138610604, 0.6354005298463868 ], [ -0.8291020336200231, -0.5367760758133494, 1.2998776599065267 ], [ -0.36182922279552526, -0.9415002138697471, -1.2180952888441854 ], [ -1.5127068838835223, -0.8427543082996285, 2.893080194502012 ], [ -0.8620057406353927, 2.5017877532730655, -2.620301223045666 ], [ -0.8842697036944358, 1.158417487674902, 1.4783030870719824 ], [ 1.3962230946174954, 0.019294392022606164, 0.947722158567588 ], [ 0.46257113694275614, -0.502328433956693, 0.5679445702067529 ], [ 1.740008585260679, -1.3845344918942244, -0.8894097809051318 ], [ -3.012688260386543, -0.3211014951955377, -2.2160266319415167 ], [ 0.5988475744321519, -0.0002621322916019253, 0.6863734392134055 ], [ -0.5311904419549267, 0.27872543370382724, -0.5211095430454848 ], [ 1.7191474135938472, -2.0175572086331646, 1.7587689300794391 ], [ -0.8383788356318416, 1.427970000840662, -1.2498509637577966 ], [ -0.06526263266052104, -0.06464812237509403, 0.05611280307231843 ], [ 0.8262951843862961, 1.1156855082978618, -2.6008668067461302 ], [ 0.7553926491402456, 0.6564761968630002, 0.048093212962395306 ], [ 0.012285402554168332, -0.43486744623841417, 0.7075648190997045 ], [ 0.2066899673443301, 0.7571738045551345, 1.1492571255142787 ] ]
[]
null
null
null
null
null
null
3.753688
1.947178
null
CO_7001761368819522318090445
7001761368819522318090445187836784394996027350187067712273230918552396516678085334038629046885538831389746442808156353443256162648728965319617819021411843
4453722717824286716357498409673199421499323646292855364942437811376742230494988354719709925421704434286005440802845588930778956144985271107094071504919848
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.222789199978, -0.789997245174, -0.032066479898 ], [ 0.849968199978, 0.911949754826, -1.839893479898 ], [ 2.814261199978, -0.324188245174, -1.193684479898 ], [ 2.165234199978, 0.530820754826, -2.067706479898 ], [ -3.187808800022, 1.312223754826, 0.386139520102 ], [ 0.928873199978, -0.371665245174, 0.177832520102 ], [ 0.286412199978, 0.488403754826, -0.624853479898 ], [ -0.116018800022, 0.135715754826, 2.250687520102 ], [ -2.258686800022, -0.583577245174, -0.634030479898 ], [ 0.107290199978, -2.028671245174, 1.650553520102 ], [ 0.195970199978, -0.691895245174, 1.461735520102 ], [ -2.000723800022, 0.477439754826, -0.086803479898 ], [ -0.871120800022, 1.171756754826, -0.256327479898 ], [ 0.138407199978, -2.202910245174, 2.616745520102 ], [ 2.530995199978, -1.547505245174, 0.583136520102 ], [ 0.231639199978, 1.408331754826, -2.520195479898 ], [ 3.853347199978, -0.591360245174, -1.426082479898 ], [ 2.808659199978, 0.844812754826, -2.810095479898 ], [ -3.488485800022, 2.017581754826, -0.403093479898 ], [ -4.056199800022, 0.647446754826, 0.303170520102 ], [ -3.108919800022, 1.758014754826, 1.347269520102 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_413" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4569099933862115151491796
4569099933862115151491796861734651767589515952293901447699803525735404869922440628874621325435641418248302052869573294375413998891429830000393548727175282
2025-04-16T21:43:16
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.817193
[ [ -0.08035928333633285, 1.7109513791672981, 0.5180538442068833 ], [ 3.3937631104061357, -3.144362351954478, 1.2809831498282773 ], [ -2.5573123436522645, 0.9909841179680693, -1.603684974037969 ], [ 0.450816835999425, -0.010561143986367207, 0.6258014836259265 ], [ 0.8585116070185843, 0.6864897855903691, 0.021913797972732976 ], [ -1.040740436672441, -2.8708307598697798, 0.8048654943535462 ], [ -2.8763428005624583, 1.8020585030592537, 0.27266312749671406 ], [ 0.4124772715502948, -0.45999658554866407, -0.02982155195071986 ], [ 1.2629808305423385, -0.8437153157217593, -0.5107292104546586 ], [ -2.564010999393626, -0.7611178192982098, -0.23120001515777217 ], [ 1.3601779574687618, 2.3398049066319127, 0.35313475524050175 ], [ -0.8308916004268223, 1.0413497958571685, 0.6893436436029607 ], [ 0.11673923278345408, -1.4411132587399698, -0.15761683557522763 ], [ 1.5566187332142498, 1.220424184994177, -0.8433233337077468 ], [ 0.5602374329489143, -1.5807367908944017, 0.9597806095018616 ], [ -0.536546924800883, 1.198148543623029, -1.417772613672893 ], [ 1.7040876256625614, -0.10076704780861204, -1.1092915443790587 ], [ -0.28807276458287584, 0.38789261011461357, -0.23062324120738564 ], [ 0.12455725097910324, -0.6535022068974493, 0.95566381762097 ], [ -1.2344796041703543, -0.15932406190308399, 0.1739791301512939 ], [ 0.20778886938389726, 0.647923515616927, -0.5221195338179857 ] ]
[]
null
null
null
null
null
null
4.800579
1.935965
null
CO_4836068193571032422810030
4836068193571032422810030822619355615742918497788637314826524261455894671638909638849383745757988758895556945540151654996337341636081945901099376721734359
11853528457321350348133893362301194160268491378362938795336089832445544213918315531441446063717168425159049124898955958345550378700277655810238121639374645
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.184429599698, -0.928473220056, -0.157787879689 ], [ 0.708233599698, 1.055039779944, -1.663093879689 ], [ 2.702930599698, -0.432467220056, -1.326120879689 ], [ 1.908359599698, 0.447031779944, -2.169381879689 ], [ -2.822005400302, 2.018035779944, 0.713982120311 ], [ 1.004926599698, -0.405671220056, 0.376013120311 ], [ 0.372719599698, 0.543190779944, -0.402044879689 ], [ 1.037365599698, -1.911253220056, 2.320575120311 ], [ -2.581677400302, 0.510729779944, -1.098597879689 ], [ -0.912875400302, -1.622824220056, 1.275150120311 ], [ 0.375979599698, -1.425981220056, 1.440734120311 ], [ -2.046105400302, 1.110064779944, -0.208968879689 ], [ -0.723882400302, 1.269336779944, 0.166563120311 ], [ -1.342200400302, -2.291664220056, 1.902677120311 ], [ 2.816395599698, -1.527004220056, 0.431995120311 ], [ 0.012958599698, 1.764183779944, -2.003163879689 ], [ 3.490913599698, -1.032944220056, -1.684288879689 ], [ 2.340749599698, 0.624765779944, -3.156008879689 ], [ -3.575496400302, 1.476880779944, 1.272348120311 ], [ -2.038095400302, 2.586095779944, 1.280595120311 ], [ -3.483990400302, 2.652422779944, 0.124700120311 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_193" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4572430178127942592586182
4572430178127942592586182422967859080073643928276261339598915696868601848434458635322498963813862400253685093564211005065376699496085296811023715610772160
2025-04-16T19:05:49
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.239767
[ [ -0.35682095785400897, -0.01533148511396853, 0.8741471543019916 ], [ 1.5945922090262155, 0.3147808050681517, 0.8252488049719662 ], [ 0.24484182540496796, 1.8276436221339263, 1.0228288287124823 ], [ -1.0149405321131215, -1.510129680833929, 0.09227290370425338 ], [ 3.1812286760005954, 1.701843734391204, 0.2486354419324769 ], [ 1.5619125622517083, -1.0791546534901577, -0.805270139164724 ], [ 0.345113707519121, 1.5028012585765935, -1.3225964746677716 ], [ 1.5992859240873385, -0.11456070247482023, 0.06981091915692626 ], [ -0.19117106957387403, -0.7872418843640399, -0.23923645302590105 ], [ -0.5062695244326624, 1.8175339805037278, 1.418486804694996 ], [ -2.519958604406642, -2.7817021087670715, -0.9201511134349991 ], [ 1.1304260835336755, 0.662888361423383, 0.8006781433894469 ], [ -1.4032849786551498, -0.034756260057545445, 0.279228770347255 ], [ -0.45935445474655784, -0.1865571592667854, -0.008908452111306267 ], [ 0.40254416103049656, -0.2068835305919452, -0.30762928720128724 ], [ 0.19798062398180968, -1.5522621300500743, -0.3044382957603429 ], [ -0.8848516279233819, 0.464466248436773, -0.6949208982895662 ], [ 0.9309435484222656, 1.1260270817332885, -0.5910490875105976 ], [ -3.3763190644791505, -0.3457087578051688, -1.551933675332301 ], [ -0.028122324885626212, -0.7086574680298084, 0.8474450129164652 ], [ -0.4477761818282708, -0.09503927173018283, 0.2673510926275129 ] ]
[]
null
null
null
null
null
null
3.864549
1.754615
null
CO_1070128225523114145236305
10701282255231141452363053388454849762434546402600217485528329438247463426138275776180726390774424333195735254389789875590492825329882121387911666584833043
4166043375917757419921098729161968530738933229898916536443090405964774377686444136342539664514185543767415200147435497850664440682907492003860284696022858
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.871126406141, -1.301292351655, -0.198990209836 ], [ 1.331153406141, 1.445290648345, -0.538053209836 ], [ 2.860212406141, -0.557073351655, -0.799681209836 ], [ 2.576091406141, 0.868561648345, -0.916361209836 ], [ -2.730561593859, 2.276061648345, 0.480070790164 ], [ 0.669143406141, -0.715552351655, 0.309907790164 ], [ 0.448445406141, 0.627281648345, 0.209040790164 ], [ -1.483936593859, -1.468504351655, 1.115020790164 ], [ -1.662260593859, 1.125237648345, -1.318305209836 ], [ 0.017361406141, -2.967390351655, 0.182628790164 ], [ -0.352489593859, -1.658351351655, 0.690591790164 ], [ -1.728494593859, 1.376336648345, -0.151975209836 ], [ -0.651731593859, 1.222320648345, 0.731793790164 ], [ -0.593692593859, -3.563917351655, 0.626658790164 ], [ 1.970000406141, -2.351975351655, 0.043748790164 ], [ 1.162335406141, 2.575254648345, -0.534029209836 ], [ 3.900846406141, -0.976024351655, -0.837804209836 ], [ 3.341365406141, 1.455483648345, -1.350421209836 ], [ -3.606070593859, 2.259564648345, -0.032765209836 ], [ -2.806732593859, 2.392874648345, 1.545840790164 ], [ -2.242526593859, 3.237001648345, 0.152597790164 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_214" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4582803519522665238450410
4582803519522665238450410207351578230851982717317455310731969691603515999357794245642682120275009868551673746091924454463069903537955995260225670452933978
2025-04-16T21:22:40
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.658474
[ [ 2.972093064997082, -0.8620256853233405, -1.483106563950113 ], [ -2.743897957457669, 0.4538857533415437, 2.0424884116559245 ], [ 1.2486366640091808, -1.878508994770391, 1.8806921506893939 ], [ 0.9780915938542281, 1.7817337753175413, -2.2759952672185366 ], [ 0.4299278504441, -1.4709042513641448, -1.0774238533738243 ], [ -3.2007716368971932, 1.812235238958512, -0.5169670932974563 ], [ 0.3098435548129795, -0.7953194295988498, -0.6899907044874286 ], [ -0.08234350214141292, 0.7282434511006621, -1.3237919486436964 ], [ -0.9954941237283645, 1.1910420067772773, 1.2583871361473675 ], [ 0.32660057067451725, -0.24989297685731135, 0.4294435328937905 ], [ -0.8590685452743135, -0.5752232291515512, 3.2403996908203143 ], [ 3.366694862089431, -1.8795572135552328, -1.0059287251490705 ], [ -1.7078759968443422, 0.39229351557149533, 0.870752128911744 ], [ 0.30986436188893235, 0.20481479694112165, -1.1087368227308 ], [ -0.566014691300679, 0.2827096639804413, -0.3016538770934754 ], [ 0.8002310343713696, -0.22709188991138093, -0.14409062504203712 ], [ 0.4664623339411984, -0.2897353330666748, 0.05194624351095365 ], [ -0.18528714407379554, -0.17756145190773104, -0.620256365507785 ], [ 0.09265412190129704, 0.42790493209334857, 0.4955694746221871 ], [ -0.29602842528794576, 0.9829079863055206, 0.19373196073591803 ], [ -0.6643179897215807, 0.1480493352219175, 0.08453111619831204 ] ]
[]
null
null
null
null
null
null
3.984879
1.873033
null
CO_5134007903445023369520280
5134007903445023369520280861475034577789570193442410054849824816730908984495174302604780520278597233691117269214000030345705923079703446661020313476618962
10018659423197171565801726481915028112241460555896422876312479108062192380738204757388694545687621780497301181896703912230137852051418149829370788329289604
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.210034279751, -0.928162628126, -0.155745954831 ], [ 0.692726279751, 0.938633371874, -1.617078954831 ], [ 2.635629279751, -0.408464628126, -1.409498954831 ], [ 1.850670279751, 0.428725371874, -2.111566954831 ], [ -3.015369720249, 2.013645371874, 0.447753045169 ], [ 1.026664279751, -0.538493628126, 0.358245045169 ], [ 0.271806279751, 0.503996371874, -0.343405954831 ], [ 1.070458279751, -2.093098628126, 2.207129045169 ], [ -2.312712720249, 0.296450371874, -1.262735954831 ], [ -0.842249720249, -1.020046628126, 1.756374045169 ], [ 0.473797279751, -1.309385628126, 1.471972045169 ], [ -2.156661720249, 1.044533371874, -0.320938954831 ], [ -0.793976720249, 1.168977371874, 0.198303045169 ], [ -1.012284720249, -1.440478628126, 2.640375045169 ], [ 2.857316279751, -1.647786628126, 0.393070045169 ], [ -0.002784720249, 1.661856371874, -2.089131954831 ], [ 3.588384279751, -0.683741628126, -1.841029954831 ], [ 2.293183279751, 0.888681371874, -2.993366954831 ], [ -2.597484720249, 2.097001371874, 1.441122045169 ], [ -2.923550720249, 2.892795371874, -0.180297954831 ], [ -4.019068720249, 1.604403371874, 0.439204045169 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_430" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1055815098469474588416528
10558150984694745884165285630577954527044738072139435640424441851919272946339461302016105075473477846738656756032411651642869727851671465567707928827523538
2025-04-16T20:34:36
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.16015
[ [ -0.6330397096159437, 3.3830177240232406, 0.36770855069155095 ], [ 2.1671628587585796, 0.7727759969195869, -1.094062822542995 ], [ -1.426348991267063, -3.1167117540730107, 1.094137332259377 ], [ 0.5002453847268197, 0.9874835135122363, 0.29026253949158876 ], [ 2.260877220820917, 0.2861398301141602, -2.324061078524403 ], [ 1.710713218815943, -0.1864575787874404, -1.9697819667885053 ], [ -3.94669067965451, 0.6179905996842385, 0.9626117753329091 ], [ 1.3729074285349032, -1.799791699204608, -1.4444473585406232 ], [ 1.3983161216384377, 1.447407696085085, 0.42087752928968647 ], [ -0.6375010330035386, -0.9235279571456622, 2.3510922850618945 ], [ -1.9479103609248882, 2.800400116171246, 1.3066982418530477 ], [ -1.3549170914163806, -0.4004948595783252, 0.4191657762214012 ], [ -0.14977314563779293, -2.206716948496846, -0.5173798501673286 ], [ 0.5311333947988786, 0.05884501884811109, -1.5846053768010895 ], [ 0.5517848257607858, -1.33126948077614, -0.2774366406828442 ], [ -0.4450971517842899, -0.8913675327955192, 0.6026429192300377 ], [ 0.1300642923188204, 0.6110586883396626, 0.12975899741042035 ], [ -0.48108725514621425, 0.31394738384403587, -0.6286678533045398 ], [ 0.4963345480262868, -0.47282313996138614, -0.11175079670206556 ], [ -0.12857749420222517, -0.635660184686717, 2.1231906310656696 ], [ 0.03140361886356622, 0.6857545681696847, -0.1159528336475572 ] ]
[]
null
null
null
null
null
null
4.109124
2.137164
null
CO_9042338532272455661573017
9042338532272455661573017015803690517478436433980428252731176471739120905928757051371276405861083733720852419749103815613947051026463103833134909845668093
422024346447517482924829138543873537744306658560546289372648677683230988190305476318306281533733046730274280423812701100443561489329026535555482140033234
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.959112160324, -1.293635499134, -0.237399475956 ], [ 1.668124160324, 1.510379500866, -0.704273475956 ], [ 3.039036160324, -0.518826499134, -0.840544475956 ], [ 2.896744160324, 0.835457500866, -0.986990475956 ], [ -3.112859839676, 1.766484500866, 0.404423524044 ], [ 0.790060160324, -0.596105499134, 0.226521524044 ], [ 0.663315160324, 0.775950500866, -0.156991475956 ], [ -0.948419839676, -0.838857499134, 1.810001524044 ], [ -2.093576839676, -0.076975499134, -0.819433475956 ], [ -0.656894839676, -2.468148499134, 0.231746524044 ], [ -0.303280839676, -1.348257499134, 0.870286524044 ], [ -1.873588839676, 0.972596500866, -0.239583475956 ], [ -0.598495839676, 1.573874500866, 0.061457524044 ], [ -1.283104839676, -2.823085499134, 0.942120524044 ], [ 2.005601160324, -2.294428499134, 0.119657524044 ], [ 1.616115160324, 2.586837500866, -1.011942475956 ], [ 3.913571160324, -1.115418499134, -1.145536475956 ], [ 3.837906160324, 1.377918500866, -1.167690475956 ], [ -4.104146839676, 1.545884500866, -0.028395475956 ], [ -3.056441839676, 1.568344500866, 1.432247524044 ], [ -2.913232839676, 2.829173500866, 0.304671524044 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_33" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4584154126241253846678353
4584154126241253846678353090142262965779632060909693601243128972601290471132175088288594004630793004189691177184861809120289161428000766404802591282099920
2025-04-16T16:31:52
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.138528
[ [ 2.263880022931984, -2.5637382041076813, -1.9268153228609446 ], [ 1.644409159433974, -0.29377602822553356, -0.9205150102849615 ], [ -0.4671800437344929, 0.5461645917058463, 0.14039241261458899 ], [ 0.5155822649302255, -1.2947027962190054, 0.464437909828746 ], [ -3.7227464517628692, 1.1200244249027764, -1.43096553118434 ], [ 0.28956581555200195, 0.7975384393681415, 1.1467669067966255 ], [ 0.0872762954406209, 0.6603412296201727, -1.772169706736059 ], [ -0.21729284269790058, -1.4188996430657503, 1.4216745472014414 ], [ -2.74621009829587, -1.0576952719659634, -1.2387227616377652 ], [ 0.733438418161345, -1.7618736364719554, -1.5705044125212813 ], [ -0.8947524571156241, 2.737135864091528, -0.6136381975140269 ], [ 6.386685402177647, -2.7089023505586654, -1.6076782009607553 ], [ -0.9600720862125399, 1.842509504729846, 2.4140550069457833 ], [ -0.19095169630024877, -0.08665458877348113, 0.9473223079183244 ], [ -0.8288930928670334, 1.856484116270098, -0.35334050964922253 ], [ -0.8936081084825739, 0.8765676689246185, 0.12177211987344237 ], [ -0.1761168798675278, 0.33100758843865746, 0.42131864131446034 ], [ -1.0562828782724158, -0.5010341389599142, 1.5816191742971872 ], [ -0.534460986453068, -0.8364261709159193, 1.2673755282137016 ], [ 0.4128250631425762, 1.6864029112544061, 0.4621828674828407 ], [ 0.3549051799834711, 0.0695264899064346, 1.0454322308108273 ] ]
[]
null
null
null
null
null
null
7.121273
2.274614
null
CO_4620654537329036249118717
4620654537329036249118717935843985952145277452703253763906281422642448639645299506885434006604598263272897803990632945490562768666880424815699969492291690
563225751652936275027602623490203424261118272616285721963224025174654384887235034007363957550375673388549429550949565510161288473339817040565166801697967
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.8452375676, -1.131995501101, -0.409596128844 ], [ 0.7612095676, 1.121022498899, -1.498618128844 ], [ 2.3662235676, -0.659641501101, -1.656784128844 ], [ 1.8559125676, 0.563017498899, -2.212520128844 ], [ -3.1520794324, 1.579333498899, 0.306773871156 ], [ 0.7615665676, -0.573451501101, 0.238406871156 ], [ 0.2501105676, 0.607710498899, -0.291454128844 ], [ 0.8273995676, -2.280146501101, 1.820166871156 ], [ -1.9468884324, 0.064581498899, -1.101256128844 ], [ -0.2059314324, -0.280313501101, 2.448094871156 ], [ 0.4669825676, -1.175900501101, 1.576820871156 ], [ -2.0666154324, 0.924569498899, -0.274805128844 ], [ -0.8101154324, 1.306872498899, 0.197639871156 ], [ -0.6582414324, -0.917100501101, 3.006308871156 ], [ 2.2898745676, -2.137407501101, -0.034472128844 ], [ 0.3845305676, 2.013101498899, -1.952685128844 ], [ 3.1368155676, -1.247640501101, -2.194757128844 ], [ 2.3204375676, 0.988832498899, -3.181771128844 ], [ -3.4915884324, 1.088955498899, 1.182011871156 ], [ -2.9137614324, 2.578611498899, 0.543087871156 ], [ -3.9503784324, 1.563960498899, -0.499123128844 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_364" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4593439340091788664082871
4593439340091788664082871916662048632144940513746405119858035540288704658310291610913572187278924700077558529743938867596419101697161430695960085772523739
2025-04-16T18:57:59
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.524774
[ [ -0.8774319224980186, 2.159897308193506, -0.647072544062273 ], [ -1.0559165668183004, 1.344896711208848, 1.0887227806703756 ], [ 0.875618452250776, -0.45246871892965995, -0.11511401969782471 ], [ 0.30538818201562773, -1.4809869218637495, 0.08576392198549977 ], [ 1.3466260227269493, 1.4852231463627452, 2.619292118916145 ], [ -1.4804397784590304, 0.13376770106818328, -0.5558364835555658 ], [ 2.211044122863421, -1.8861826075299568, -2.2193473132891985 ], [ -0.49929890388154324, -0.386602108145041, 0.7360580693848279 ], [ 0.7637537998810728, 2.1854348175618767, 1.4711677255421574 ], [ 2.9950875191980177, -1.390216736075647, 0.27929448696410236 ], [ -1.9204251059260364, 0.2178069644841996, 2.1454677731111715 ], [ 0.1311586748635367, -2.613312004472038, -2.191328334828807 ], [ -0.9417315397114924, -0.30039294975979797, 1.0721870374737514 ], [ -0.31458440958875417, 1.3507072916428373, -1.5141714116086364 ], [ 0.29463362026019163, -0.551626873762243, -0.12600973014392922 ], [ -0.6299342903735857, 0.8720599823929457, -0.667867577013919 ], [ -0.079617877811579, 0.19427287446396438, -0.047805586267898346 ], [ -0.18248337193415864, 0.05272041294494352, 0.8537076397992877 ], [ -0.02995652687448884, -0.5292449899105729, -0.3321990745253116 ], [ -0.997087291664173, -0.765838732880403, -1.8733579429504676 ], [ 0.0855971914300946, 0.3600854329022429, -0.061551535954961004 ] ]
[]
null
null
null
null
null
null
3.656761
1.837405
null
CO_1266543146152847361337173
12665431461528473613371735630579263492937584544459482013947828747051731339230119965794264534900518920414476660512008178828580717092679268762665950825690023
2477324161047631000530241280168854799185729276711281843193336261625713294578576431289515635676863543438596892613524603775228617012021746036499630952209463
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.993585957626, -1.142740821937, -0.399772255611 ], [ 0.798163957626, 0.945777178063, -1.738879255611 ], [ 2.389603957626, -0.809604821937, -1.696315255611 ], [ 1.832453957626, 0.301941178063, -2.381052255611 ], [ -3.109603042374, 1.789188178063, 0.596839744389 ], [ 0.957255957626, -0.368715821937, 0.231158744389 ], [ 0.275960957626, 0.702913178063, -0.419337255611 ], [ 1.348843957626, -1.700069821937, 2.080936744389 ], [ -2.312066042374, -0.129196821937, -0.635163255611 ], [ -0.804728042374, -0.860146821937, 1.979528744389 ], [ 0.550273957626, -1.023549821937, 1.479384744389 ], [ -2.069504042374, 0.915348178063, -0.027491255611 ], [ -0.773106042374, 1.484292178063, -0.006608255611 ], [ -0.744263042374, -1.487067821937, 2.781869744389 ], [ 2.431383957626, -1.903873821937, 0.222367744389 ], [ 0.351618957626, 1.781530178063, -2.228073255611 ], [ 3.169659957626, -1.429839821937, -2.163139255611 ], [ 2.116501957626, 0.523363178063, -3.438163255611 ], [ -3.838356042374, 1.227309178063, 1.194863744389 ], [ -2.586507042374, 2.469883178063, 1.410238744389 ], [ -3.652821042374, 2.340272178063, -0.177351255611 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_158" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1018252871234349496771391
10182528712343494967713919032643482842377598209102364726346455366236403962327411206838887426194766045472334942938038530963853198590348822050490141151531725
2025-04-16T15:45:10
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.049362
[ [ 0.766181818646182, -0.03258353881745279, -0.1400444304767924 ], [ 0.6323297422497982, -0.5677569322152475, -1.7851637756231977 ], [ -0.9145655817866364, -0.7246531087556031, 1.1715909856805002 ], [ -0.3654925468444501, 0.8052964599842761, 0.5949458113564909 ], [ 1.036202831464437, 1.4010178458680351, 0.6287543367093987 ], [ 3.2943158066219103, 1.946030245845216, -1.5561771566448346 ], [ -0.5039323739828643, -0.888391832288355, 0.5364251230567296 ], [ -0.3425086429960855, 0.4049312720186738, 2.120363890176083 ], [ 0.7134092544033432, 0.39067559193063167, 0.43728287050052833 ], [ 1.6106607711267371, -0.456661910462983, -2.8714916520558207 ], [ -1.6338306779648728, -0.0934689900671431, 0.19045938678422783 ], [ -1.6510555864363066, -0.5234199961067961, 3.1744231796261007 ], [ -0.4244915594010863, 0.45824298194514884, -0.5584110424008251 ], [ -0.7115416615755641, -0.8527048443292972, 0.3319250370449927 ], [ -0.527211446540942, -0.3167766290606653, 0.21792321384126592 ], [ -0.2979815875393556, 1.2718935621166023, 0.6585800026547624 ], [ -0.16411455157354543, -0.08402565333837049, -0.09762354885875797 ], [ -0.22145889490874648, -0.5810514309338618, 0.012060310089050709 ], [ 0.7048546031079037, 0.6853241408248618, -1.2118947292308944 ], [ 0.6635392648727783, -2.152202716671781, -1.0653605692744006 ], [ -1.6633089806856154, -0.08971451733172998, -0.7885672426976753 ] ]
[]
null
null
null
null
null
null
4.130525
1.673691
null
CO_8989993809116355428095860
8989993809116355428095860635403995667381001422625734536317631377845737303428377258754515164980859726152112730814913788131420525392484395518034064582518492
7528024595978817426754915789861713337645221698898989286300311537234652088308244294885394228329292421112180385853619883642342413342600206190595356173996612
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.69060495264, -1.389818131098, -0.618389237451 ], [ 1.46580395264, 1.308772868902, -0.678237237451 ], [ 2.67371995264, -0.640490131098, -1.368343237451 ], [ 2.55096095264, 0.735167868902, -1.397169237451 ], [ -2.69493004736, 2.014288868902, 0.992564762549 ], [ 0.58740795264, -0.861159131098, 0.133108762549 ], [ 0.52613095264, 0.563537868902, 0.005491762549 ], [ -0.56806204736, -2.814775131098, 0.219185762549 ], [ -1.80783404736, 1.479552868902, -1.317992237451 ], [ -0.77146604736, -1.351156131098, 2.106813762549 ], [ -0.28082404736, -1.801235131098, 0.840291762549 ], [ -1.59994804736, 1.638527868902, -0.147580237451 ], [ -0.51052904736, 1.236095868902, 0.617095762549 ], [ -1.37475404736, -2.031479131098, 2.385010762549 ], [ 1.93418195264, -2.452868131098, -0.597399237451 ], [ 1.22796595264, 2.293005868902, -1.022638237451 ], [ 3.52222995264, -1.164002131098, -1.819371237451 ], [ 3.24330595264, 1.439832868902, -1.900782237451 ], [ -2.67316604736, 1.348193868902, 1.923128762549 ], [ -2.78549604736, 3.139551868902, 1.376626762549 ], [ -3.60969604736, 1.779741868902, 0.514463762549 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_391" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4616974560103074535844270
4616974560103074535844270111876502101943054739032350598674144540274922824624144146410439949544690903555751607918288038026775996090330380060857533738670340
2025-04-16T16:41:55
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.087969
[ [ -0.4397014818263653, -1.1594043930474063, 2.3641688240791017 ], [ 0.7497865109820224, 0.4702512197705495, -0.7241941744053239 ], [ 0.8884712403295274, -1.8706495942840216, -1.7819606464643267 ], [ 0.7168334233381697, 1.4135211154202199, -0.3053167628055058 ], [ -0.5398961351479906, 2.7578323362495274, 0.40991835624441764 ], [ -0.6191226664569508, 1.9624335554442773, 0.7440066487138647 ], [ -1.085476400456522, 0.3255571993406527, 0.7859273884603807 ], [ 3.0346575081807776, -0.13666979736121038, -1.308380114837146 ], [ 1.9876070446322258, 1.1551046955689634, 1.4552907613161394 ], [ -2.753978830878818, 1.5447645712148936, 0.5446560948343152 ], [ -1.245835189412602, -2.288492693632131, 1.5215682087673479 ], [ -0.5726215266158787, -1.140453846608732, -0.6416677569540583 ], [ 0.014594248363128871, -1.9845826010120873, -1.5401752483696338 ], [ 0.9601220851889041, 0.22738622485599924, -1.7642803019614726 ], [ 0.3576496019255202, -0.5089615436883413, 0.5727503582970012 ], [ -0.6502108743882098, 0.41623202686654676, -0.8116247740901952 ], [ 0.6616255010908463, -0.0954571989198123, 0.1347506403911836 ], [ -1.6205102508230187, 0.8142386357724697, 0.3175874760894181 ], [ -0.08229071877510426, -0.921019465278395, -1.3056989656681566 ], [ 0.5799422914412697, -0.3159831264006494, 0.9208037677653352 ], [ -0.3416453808451349, -0.665647320271269, 0.41187022111113464 ] ]
[]
null
null
null
null
null
null
3.307519
1.945448
null
CO_1114427784312130192212248
11144277843121301922122483787828110667187105167275732180053234459378113997475144412897938882026085048816773114546249845574546728818049493653841320578851743
5651039985222567799424757083802773333652005659522077473055064692472255961052001043704849940171973248673127078329536392477787090361259327538092264017904195
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.040556832462, -1.051525910872, -0.276258908747 ], [ 0.790662832462, 0.979460089128, -1.574990908747 ], [ 2.656939832462, -0.408750910872, -1.297767908747 ], [ 1.980867832462, 0.443631089128, -2.119569908747 ], [ -3.184427167538, 1.751633089128, 0.062878091253 ], [ 0.807900832462, -0.660122910872, 0.246751091253 ], [ 0.244408832462, 0.469645089128, -0.411429908747 ], [ -0.772530167538, -0.788935910872, 2.148009091253 ], [ -2.364669167538, 0.045713089128, -1.293115908747 ], [ 1.326384832462, -1.812548910872, 2.326921091253 ], [ 0.343597832462, -1.002557910872, 1.641590091253 ], [ -2.087339167538, 0.896248089128, -0.449669908747 ], [ -0.852958167538, 1.244017089128, 0.127488091253 ], [ 0.858871832462, -1.973960910872, 3.217322091253 ], [ 2.555325832462, -1.868875910872, 0.191628091253 ], [ 0.416811832462, 1.941190089128, -1.871697908747 ], [ 3.574222832462, -0.831411910872, -1.685417908747 ], [ 2.645487832462, 0.682138089128, -2.997996908747 ], [ -2.977328167538, 2.387528089128, 0.998574091253 ], [ -3.490523167538, 2.429548089128, -0.804493908747 ], [ -4.090105167538, 1.172510089128, 0.183357091253 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_90" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1018606669674346009162736
10186066696743460091627362282480580873744058176650605482929597087303732052499065272386477866813824311640305742612589391185350397995380288577786143613426932
2025-04-16T17:44:53
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.310532
[ [ -2.7181585609116574, 0.07901596932615466, 1.1188677754986929 ], [ -1.06088898073587, 1.7454208259458386, -2.9170077858129475 ], [ 0.6999891511497248, 0.23124182227040002, 1.3064944203404565 ], [ -0.47034271804742894, 0.7722700803064217, -0.3455488961377848 ], [ 1.4816695003175553, -0.6662552021116167, -2.3305879726512564 ], [ 2.2225816460732664, -3.6730003810973937, 2.1494279802654512 ], [ -1.361871159123144, 1.4771013362454846, 0.6535134453824092 ], [ 1.8212645993878056, -0.36253299352731816, -0.43239555231498417 ], [ -1.344435703211621, 0.12145179391539776, 0.5419256544513701 ], [ -1.9386873871450507, 0.39224731666241297, -0.8616827351696467 ], [ 0.9399181356516186, 1.1115942737183704, 1.6225380146205888 ], [ 2.4184098128773877, -0.30014571300857174, 0.536833800721461 ], [ -2.4358237099626097, 0.5238824017460905, -0.8118561161704531 ], [ -0.18124066127502766, -0.17655238842585622, -0.6437493272466149 ], [ 0.324919392194903, -0.3891239125553075, 0.2627470982921037 ], [ -0.051426728844878505, -0.4878137311481642, 1.0267559273003648 ], [ 2.1106117607853023, -0.7867522016833381, -1.160431707890514 ], [ 0.3869949652398185, -0.08103744198736816, -1.1244472002869355 ], [ -0.39256141726033494, 0.014693976838956782, 0.3646851606215704 ], [ -0.15708927493505412, -0.3901631562253824, 0.8083819233361775 ], [ -0.29383266217323145, 0.8444573244864705, 0.23553609310742304 ] ]
[]
null
null
null
null
null
null
4.801129
1.906532
null
CO_6761317857669492769244529
676131785766949276924452960404559214382987362293967643897609269900535979864860457452126801815430182692773626171076370450520394046669918897211962380362362
4329965129570040100311040180944424672443126134169935203651007591047893494421486648553186936067882477678562602440098941736356254900233835288651956022532971
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.22916055018, -0.882845971826, -0.072784321119 ], [ 0.65684555018, 0.658936028174, -1.701452321119 ], [ 2.59683655018, -0.679287971826, -1.373557321119 ], [ 1.84510955018, 0.141643028174, -2.163470321119 ], [ -3.32276344982, 1.291025028174, 0.484719678881 ], [ 0.91548755018, -0.432140971826, 0.345512678881 ], [ 0.14394255018, 0.309625028174, -0.478757321119 ], [ -0.81337544982, -1.083414971826, 2.006739678881 ], [ -2.12548944982, 1.044987028174, -1.743717321119 ], [ 1.47222155018, -1.330323971826, 2.507891678881 ], [ 0.35158555018, -1.014096971826, 1.648711678881 ], [ -2.17679344982, 1.074616028174, -0.542277321119 ], [ -0.92538744982, 0.872435028174, 0.181283678881 ], [ 1.13403955018, -1.397405971826, 3.424775678881 ], [ 2.84997555018, -1.384892971826, 0.648111678881 ], [ 0.18218955018, 1.373042028174, -2.420154321119 ], [ 3.60111155018, -0.875912971826, -1.557158321119 ], [ 2.23539855018, 0.591080028174, -3.049887321119 ], [ -4.19123244982, 0.839196028174, -0.006227321119 ], [ -2.98429844982, 0.810264028174, 1.385390678881 ], [ -3.43503044982, 2.355415028174, 0.602865678881 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_190" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4643093376909775733783813
4643093376909775733783813371556796244955266385089731740715544342050343371210110387653892336903931290750704994423411761995264810782211794044995281170022962
2025-04-16T16:57:33
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.137786
[ [ -1.1452756152901964, 0.6352268360552028, -0.46798854820460534 ], [ -1.5476143263839643, 1.9464242588030278, -0.15449234878114587 ], [ -0.07738347429840003, 2.450941853585716, 0.35568592596095505 ], [ 2.4124543125139044, -4.220899622216258, -0.2668588996587656 ], [ 2.4605189540820445, 1.5389175768049852, -1.3980437042574323 ], [ 1.036667679148906, 1.4910980899135269, -1.0864095480495775 ], [ -1.8869259987259523, -2.8297819873981296, 1.8861344257759751 ], [ 3.162167447597223, -1.0342744765113054, 0.6745850134096163 ], [ -0.2892158415764583, -0.007612922114475158, -1.8014185866549135 ], [ -0.8713995346589183, 0.9966101867340454, -0.1873522132693357 ], [ -4.187246334256457, 0.011412961484967803, 0.41291471470050617 ], [ 1.8083429229933834, 0.5348914166241899, 3.4856994966661405 ], [ 0.26372245880631295, -0.018191886525005092, -0.11235953085845476 ], [ 0.1618399365864885, -0.6725817524383322, 0.1326456424567202 ], [ 0.31026820921476883, 0.431619616224019, -0.4239470375900509 ], [ 0.5461597734944602, 0.40197270313525907, -0.43949049306892324 ], [ 0.048306227730449784, -0.2754110783847343, -0.06562912967553458 ], [ 0.5085056816016945, 1.0158846554973795, -0.5777584122407129 ], [ 0.150440972385316, -0.058249518765727405, 0.6963924811830532 ], [ 0.7415396662190765, -1.7776176730078597, 0.4291756785329675 ], [ -3.6058731170295233, -0.5603792371921736, -1.0914849263763953 ] ]
[]
null
null
null
null
null
null
4.868998
2.177197
null
CO_5181768629903721733517997
5181768629903721733517997529873650932822861365049026873128094558933086000740057401134794703699998431393288733054859431814500139316671342792130498026598770
2666290133301477667203017907950847072066843645533220902169215627510821592065626645688486356202000670359662839542764057940097003624855848682546707443515989
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.101716181185, -1.335037304147, -0.070669100917 ], [ 1.123109181185, 1.222647695853, -0.977270100917 ], [ 2.803205181185, -0.581601304147, -1.015784100917 ], [ 2.335940181185, 0.784355695853, -1.365352100917 ], [ -2.825925818815, 2.192764695853, 0.726756899083 ], [ 0.800578181185, -0.853025304147, 0.277162899083 ], [ 0.334579181185, 0.440382695853, -0.191729100917 ], [ -1.306458818815, -1.613708304147, 0.994110899083 ], [ -1.897809818815, 1.894274695853, -1.542464100917 ], [ 0.569366181185, -2.742901304147, 1.722390899083 ], [ -0.054990818815, -1.744732304147, 1.018172899083 ], [ -1.917119818815, 1.612309695853, -0.398803100917 ], [ -0.914025818815, 0.879139695853, 0.284464899083 ], [ -0.188616818815, -3.006935304147, 2.269251899083 ], [ 2.370844181185, -2.321581304147, 0.346153899083 ], [ 0.641972181185, 2.164964695853, -1.231645100917 ], [ 3.800550181185, -0.846177304147, -1.369561100917 ], [ 2.960754181185, 1.264985695853, -2.081507100917 ], [ -2.787401818815, 1.620711695853, 1.637235899083 ], [ -2.702789818815, 3.347656695853, 0.782079899083 ], [ -3.746337818815, 2.207998695853, 0.284564899083 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_479" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4629383281926667008606176
4629383281926667008606176013285234257415645082099655779716937043594759733651260571328262899138313128818550115217556485009768908121972584218099067998585526
2025-04-16T21:30:02
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.980325
[ [ 0.5544467464832625, -0.8710478099052066, -0.16379429581105728 ], [ 0.9859021054921878, 1.5667029697533073, -1.6153036012364972 ], [ -0.024886312187014585, -1.1540849025971014, 0.13098892214747151 ], [ -1.086103958073168, -1.8272250747464593, 1.0126327402140676 ], [ -2.838237654773768, 3.7610839732948937, 2.707311531964727 ], [ 0.09256221026195131, 0.3393003023559465, -1.4309115674945199 ], [ -0.9140599528417, -0.26036975789991934, 3.4829852285504286 ], [ 1.9997106485307938, -0.6435067920053417, 0.23344820413471523 ], [ 0.8303950587245174, 0.3280043223996305, 1.1611937686920528 ], [ -4.661636561057629, 1.2131924456192187, -0.17827791046246066 ], [ 0.1046810699798874, -1.9803775306006102, 0.7672959752204122 ], [ 1.7118044123442073, -1.3536468478565717, -1.6688969194869203 ], [ 0.014065630318682583, -1.2107216173220257, -1.5954412261019917 ], [ 2.311580204441256, 0.5160222430345486, -0.2824992384319045 ], [ -0.276926974156756, 0.3940512507442582, 0.48029700599417924 ], [ 0.2770118252834498, 1.2365036290519213, -0.42597030625060395 ], [ -0.6805214871259543, 0.9777365033104685, 0.4576020156391763 ], [ 1.680648711683843, 1.6974827199546274, -1.6827235118554589 ], [ -0.1541355337697379, -0.9931051208514959, -0.6445765381158023 ], [ -0.730334315985129, 0.30990925889122634, 0.3090652565332679 ], [ 0.8040341268379101, -2.0459041647795178, -1.0544255336890789 ] ]
[]
null
null
null
null
null
null
5.434232
2.185501
null
CO_6141186264781741434465177
6141186264781741434465177951086808748678259273811839506847154898300080748398234113045981357662220472108408046858460189310087706401806808932729448410172844
3656848336574766195443148627721981040737350015277457618170444035662848088881453649159212551621337262082200498371849229349537945314021037699888841199473821
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.861614792621, -1.272214285357, -0.309922244175 ], [ 1.252067792621, 1.313165714643, -0.727326244175 ], [ 2.715155792621, -0.513318285357, -1.150623244175 ], [ 2.393914792621, 0.828368714643, -1.353488244175 ], [ -2.898077207379, 1.960534714643, 0.265780755825 ], [ 0.723483792621, -0.746205285357, 0.345311755825 ], [ 0.399153792621, 0.569084714643, -0.020239244175 ], [ -1.474904207379, -1.401486285357, 1.074246755825 ], [ -1.636926207379, 1.125497714643, -1.433473244175 ], [ 0.414925792621, -2.788324285357, 1.505018755825 ], [ -0.265890207379, -1.596953285357, 1.009722755825 ], [ -1.663323207379, 1.488067714643, -0.264749244175 ], [ -0.635688207379, 1.324844714643, 0.636328755825 ], [ -0.455324207379, -3.275250285357, 1.769000755825 ], [ 2.092207792621, -2.353452285357, -0.278513244175 ], [ 0.870995792621, 2.298469714643, -0.874304244175 ], [ 3.530821792621, -1.093012285357, -1.675476244175 ], [ 2.835459792621, 1.397682714643, -2.087310244175 ], [ -3.259786207379, 2.824984714643, -0.342726244175 ], [ -3.527819207379, 1.066643714643, 0.192996755825 ], [ -2.992133207379, 2.563377714643, 1.273684755825 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_229" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4637894271761782555581034
4637894271761782555581034863304283019898099253544135564117106703616227727130910635521186457921483862160085118968592448032676753146119274652006140374945948
2025-04-16T16:07:38
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.363408
[ [ -0.18035775197077594, 0.3117704090917565, -1.393437336428038 ], [ -0.4988138927517494, -0.44609888774316253, 0.6784631081434533 ], [ -0.9191000180193865, -1.208154920174715, 0.6653106996919169 ], [ 1.5693657595955894, 0.7886014726459657, -0.03351084049700559 ], [ 2.303141220742944, 0.463520671500718, -0.33921043795025607 ], [ 0.6262384169589821, 0.7771546843490508, 0.36070655513730443 ], [ -4.057928602725566, 0.8025749303272987, 1.0914541364733703 ], [ 3.2103731632925387, -0.47740869054009116, 0.6127536716562578 ], [ -1.0746614724150256, 0.35772200433608414, -0.021372677666248112 ], [ -1.521887927323088, 0.6195384924044512, -1.825902827063055 ], [ -1.6273350882858415, 0.7861529536407172, 0.6521546903516701 ], [ -0.0729689477155227, -1.3796252020851638, -1.0968768730915783 ], [ 1.854863157929974, -0.008451423318821202, 1.243246279530766 ], [ -0.23439445306741966, 0.04604095939100445, -0.004398920248161807 ], [ 0.3245756258507186, 0.77385252532984, 0.09837017675897042 ], [ -0.13358372028629642, -0.7657774369912395, 0.3274965946278155 ], [ 0.8470754648094758, 0.07978403796375728, -0.6743178869038292 ], [ 0.18762349143691118, -0.7142879894865858, -0.11211661375535435 ], [ 0.17222458276166447, -0.18037966629699817, -0.5017591169235016 ], [ -0.8578002504893546, -0.18066786545026725, -0.9868557059459364 ], [ 0.08335124167118634, -0.44586105915061874, 1.2598033240500535 ] ]
[]
null
null
null
null
null
null
4.278105
1.586151
null
CO_8102116740909550986619322
8102116740909550986619322763408535362918108527761786144206672808464190334321199262422782527500127617759828024838677292065715847064037643276510061305676818
2886718329147569302116236713753839761183903998852524289529397439403918098259040182751543746529119951244622074002255672239179851360490116646003903009691609
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.575897083531, -1.537232696416, -0.68860252552 ], [ 0.914104083531, 1.073163303584, -1.76626752552 ], [ 2.351520083531, -0.888640696416, -1.70418452552 ], [ 1.959937083531, 0.321415303584, -2.28942352552 ], [ -2.526768916469, 2.061871303584, 1.39749947448 ], [ 0.393407083531, -0.910335696416, -0.27360752552 ], [ 0.189493083531, 0.422812303584, -0.76858452552 ], [ -1.706164916469, -1.666062696416, 0.71032847448 ], [ -0.001648916469, 2.071090303584, 1.35043847448 ], [ 0.369990083531, -2.195375696416, 1.75510447448 ], [ -0.465168916469, -1.643026696416, 0.74610847448 ], [ -1.068556916469, 1.844710303584, 0.82966047448 ], [ -1.122221916469, 1.086175303584, -0.39613052552 ], [ -0.200405916469, -2.730682696416, 2.32782447448 ], [ 1.743924083531, -2.602814696416, -0.41987252552 ], [ 0.691456083531, 2.102771303584, -2.12220952552 ], [ 3.170569083531, -1.499894696416, -2.03452852552 ], [ 2.558966083531, 0.869070303584, -3.03463952552 ], [ -2.813780916469, 3.111944303584, 1.59733147448 ], [ -3.223634916469, 1.471842303584, 0.84556447448 ], [ -2.461059916469, 1.586044303584, 2.35468847448 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_72" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4678696691110769168012848
4678696691110769168012848434981404042698046530233895583303447705621295810759818776191528959188560646388461456681925051970640921038455966263688358402280222
2025-04-16T18:41:25
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.317855
[ [ 3.4104564713758543, -1.8058398420943607, 1.1766516037706656 ], [ 0.4763118150249577, -0.41907568545296353, -0.038519615461223546 ], [ -0.9241101985393608, 0.7196070862559167, -0.7954346717060455 ], [ 2.148127718953825, -0.9004589685108488, 0.3390229901445605 ], [ 1.5570739431398986, -1.3813265208342875, 0.3991488425763549 ], [ -3.122104370832115, 2.377657894374274, -1.1086610347459662 ], [ 1.0285973179627106, -1.4269526163578332, 0.47153834695718294 ], [ 0.9414822664152553, -0.26760549718884113, -0.7885346621910627 ], [ 0.6105950585945498, -1.138331631695609, -0.741483948102563 ], [ 0.6263679147271807, -2.529519389880847, 0.6386219063582599 ], [ -1.851488872400624, 1.276770039660594, 2.1485690529733668 ], [ -0.9354761675867493, 0.7516371031732256, 0.9327708250994265 ], [ -0.5001738757938083, -0.366739265588209, -0.03496721705741613 ], [ 0.0713529059427732, 1.5053453837896327, -1.079918001450223 ], [ -1.3803517055947176, 0.7548909688244116, -2.0023714043973886 ], [ -0.34269295435489516, 0.6468419962299657, -0.09623614822997607 ], [ -0.3334974935886976, 0.3986672791999691, 0.8119047587691203 ], [ -1.3778795969735713, 0.10221137776146345, 0.10151950276306143 ], [ -0.7235491892233059, 1.6495377329479295, -2.3390435704994057 ], [ 0.026178752088633614, -0.6269363225068284, -0.013458149713292457 ], [ 0.5947802607649352, 0.6796188778418597, 2.0188805941938646 ] ]
[]
null
null
null
null
null
null
4.07798
1.924705
null
CO_7135050293620604534572292
71350502936206045345722921885443905567296462575654950903779454530066827100131321080534425890635753249964673350734161282552511715629730626195366054709709
12659752955491123687126791710839543267055402460385684939205445125570781698982814845043599854005140490227994717539800390411852365478400048763322918643399335
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.234220242353, -0.817030141912, 0.080652687738 ], [ 1.027494242353, 1.123373858088, -1.575929312262 ], [ 2.925869242353, -0.401091141912, -1.077929312262 ], [ 2.279524242353, 0.568893858088, -1.904849312262 ], [ -3.179063757647, 1.725858858088, 0.295708687738 ], [ 0.983373242353, -0.370812141912, 0.379406687738 ], [ 0.348325242353, 0.695141858088, -0.434736312262 ], [ -0.701582757647, -0.612112141912, 2.099614687738 ], [ -2.308030757647, -0.256157141912, -0.730239312262 ], [ 0.323146242353, -2.407340141912, 1.235005687738 ], [ 0.128591242353, -1.104681141912, 1.338844687738 ], [ -2.078957757647, 0.815825858088, -0.273212312262 ], [ -0.813897757647, 1.380204858088, -0.087676312262 ], [ -0.043002757647, -2.952446141912, 1.994185687738 ], [ 2.801838242353, -1.453037141912, 0.904732687738 ], [ 0.578954242353, 1.819996858088, -2.264611312262 ], [ 3.854168242353, -0.869227141912, -1.478142312262 ], [ 2.982554242353, 0.898438858088, -2.717635312262 ], [ -3.443891757647, 2.517380858088, -0.318979312262 ], [ -4.083703757647, 1.237046858088, 0.650605687738 ], [ -2.691045757647, 2.265818858088, 1.056895687738 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_129" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1060681539671580309814607
10606815396715803098146070282896540354806886132722289459326454058337088624716295215644613519249120776973230605865552317784233894673681302452408842710106605
2025-04-16T18:47:29
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.403494
[ [ 2.2745581022494883, -0.7974204987398624, -0.5718864551875619 ], [ 2.1463983683297143, 0.6627379248726044, 0.09728563310437426 ], [ 0.31538457594578706, -1.491035061129118, -1.0343195333292723 ], [ 0.8409695338048309, 0.6329180423019869, -0.30780188273504977 ], [ 1.4269190680670645, 0.0347931125245187, -2.8723163543841888 ], [ -2.2719742933654232, 2.539019082395801, 1.2001186632425722 ], [ -0.6483856764967301, 0.3489008775653529, -0.2911241453663321 ], [ -1.2214286705534478, 1.9737419790807198, 0.6025709486815003 ], [ -2.4372299317906, 0.1316039796603102, -0.8998825816124522 ], [ 0.768909040721654, -0.5029249618440095, -0.8431466496676335 ], [ 0.664616900841663, -3.59179921637811, 0.045844086365887105 ], [ 2.2373757107420436, 1.1423235314288598, 2.365440565692469 ], [ -0.8786917651406044, -0.906311676562425, -0.5247194001178074 ], [ 0.03103279598249139, 0.851176802463182, -0.13146939620785383 ], [ 0.35789333922734223, 0.8303511239565114, -0.605415933070018 ], [ -0.8973652920720815, -0.42484324057803646, -0.1160305297596818 ], [ -2.30634048297914, 0.7340527219197199, 0.9931122424640837 ], [ -0.40137389671835294, -1.156511367039131, 0.928340660218673 ], [ -0.7772157872774488, -1.1293540473313675, 1.0451137573271028 ], [ 0.4146555857223912, 0.7215595097067139, 0.2525568265190301 ], [ 0.3612927750163344, -0.6029786184797236, 0.667729477873546 ] ]
[]
null
null
null
null
null
null
3.653059
1.936094
null
CO_1541095679262011974028228
1541095679262011974028228500811390354404796628901314519869672760592234011033631019905204812823184683958244565897295669298481351292183788091137538556484413
12569639571095731605237611470146078365465365754262065975167423711433445138190284212103594981133152683851675746581498784083712997169848539684483068415666028
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.733862972223, -1.36450256463, -0.590018734693 ], [ 0.599582972223, 0.86759143537, -1.891902734693 ], [ 2.571286972223, -0.59389756463, -1.499962734693 ], [ 1.926083972223, 0.44527943537, -2.209088734693 ], [ -2.515116027777, 2.33576043537, 1.137137265307 ], [ 0.463653972223, -0.96217256463, -0.292981734693 ], [ -0.041553027777, 0.25685443537, -0.840505734693 ], [ -1.019393027777, -0.94367156463, 1.680419265307 ], [ -0.110121027777, 1.75307643537, 1.259412265307 ], [ -0.044375027777, -2.80961656463, 1.068660265307 ], [ -0.289774027777, -1.46460556463, 0.903988265307 ], [ -1.192888027777, 1.61847843537, 0.670303265307 ], [ -1.245916027777, 0.87768543537, -0.452023734693 ], [ -0.548082027777, -3.20151356463, 1.805987265307 ], [ 2.035032972223, -2.30147956463, -0.053763734693 ], [ 0.402587972223, 1.89604143537, -2.226893734693 ], [ 3.657856972223, -0.94105556463, -1.824216734693 ], [ 2.467302972223, 1.11232043537, -2.963522734693 ], [ -2.921982027777, 1.86779243537, 1.993674265307 ], [ -2.206740027777, 3.31947843537, 1.458403265307 ], [ -3.240305027777, 2.50439343537, 0.293180265307 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_96" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4687833902263125276535542
4687833902263125276535542404878284078442861814600372864341570287845224203986283803884556422444295934098220454309005411522139169593195951927493965517542886
2025-04-16T21:35:56
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.980552
[ [ 4.138598976318308, -1.4819056961180261, 1.6841962758432973 ], [ -0.06174874192077846, -0.3900455157011598, 1.639672937257301 ], [ -1.056208492503088, -0.8952152320781451, -1.1301914375854887 ], [ 2.389968043024012, 1.7936329512775133, -2.082991554449632 ], [ 2.085853514243365, -2.022376270314519, 1.0840039001388702 ], [ -2.625948564768241, 0.5107802354374293, 0.25151461479945514 ], [ -2.6815457529339333, 0.9161284765738782, -0.13501794310527235 ], [ 1.5544699128966204, -0.07883653840916889, -1.4885136983445664 ], [ 1.8971601519780552, 0.3758503495359987, 2.4502534111299386 ], [ 0.316564378838492, 1.4666608112131223, -2.926401090111945 ], [ -2.6780111413981476, -0.35928590015526085, 5.293692787771774 ], [ -1.4506861904624277, 0.8811604106434434, -2.1769435555353844 ], [ -0.09351230011517306, -1.001897549197643, -0.3725311530866369 ], [ 0.6971793771349839, -0.38090907152369585, 0.2481377365048785 ], [ -1.1440382262360824, 0.21583454912021113, -0.9822664173248417 ], [ 0.0512748008181826, -0.48419495060572765, 0.1341956802527124 ], [ 0.6721320901721289, 0.1545450545006441, -0.5759445158869009 ], [ -0.29277036568287146, -0.47028970204909454, 0.11358395510996092 ], [ -1.9982176119502244, 1.4409464307535322, -1.804121549687248 ], [ -0.760776362830138, -0.18207264873156853, 0.03183405720535258 ], [ 1.0402625055826322, -0.008510194017517982, 0.743837559207147 ] ]
[]
null
null
null
null
null
null
5.943401
2.296635
null
CO_1033222344287604591018952
10332223442876045910189523807929195262616589596157538627723722049696168867541996594602736378565505832317322906914656958779904453765810205436124561453796531
12562916221664935130463540233199030881197902498594843599510275863685322784503830982492034326690478039217083520365713900182498564134308572481464345546347056
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.054832366878, -1.126002865991, -0.308479040412 ], [ 0.738790366878, 0.931569134009, -1.735319040412 ], [ 2.658326366878, -0.574116865991, -1.411179040412 ], [ 1.842331366878, 0.238173134009, -2.204834040412 ], [ -2.788303633122, 1.976275134009, 0.882300959588 ], [ 0.937949366878, -0.583338865991, 0.205791959588 ], [ 0.386588366878, 0.532533134009, -0.435390040412 ], [ 0.929784366878, -1.950798865991, 2.199220959588 ], [ -2.408745633122, 0.723581134009, -1.150418040412 ], [ -1.027128633122, -1.255019865991, 1.589651959588 ], [ 0.348905366878, -1.343582865991, 1.312567959588 ], [ -1.930907633122, 1.177407134009, -0.102249040412 ], [ -0.600137633122, 1.277879134009, 0.261506959588 ], [ -1.218510633122, -1.667396865991, 2.436012959588 ], [ 2.684303366878, -1.788918865991, 0.371913959588 ], [ 0.273720366878, 1.790697134009, -2.244121040412 ], [ 3.578484366878, -1.026907865991, -1.732929040412 ], [ 2.288335366878, 0.631797134009, -3.144019040412 ], [ -3.295204633122, 2.761577134009, 0.443157959588 ], [ -3.392148633122, 1.268095134009, 1.440824959588 ], [ -2.207202633122, 2.512605134009, 1.612380959588 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_327" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4699235499178718444223091
4699235499178718444223091931981807888775994273918915744418228902746556884138005381293107824939723464550275585060585633924685025173728354334345680714423898
2025-04-16T18:54:58
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.696272
[ [ -0.22179648743460165, -1.7272565971936091, 0.8928370928644848 ], [ 0.31624052748022885, 1.090273390976483, 0.4938481666833981 ], [ -0.6799551031471709, 1.4799482071270282, 2.559426751698139 ], [ -1.0517998046908645, 1.1653496588869796, -2.2936663595756963 ], [ 0.7424845315385649, -2.425682779763353, 3.3373237405993215 ], [ -0.6589661083851353, 1.9440647212604023, -2.3059208279816117 ], [ 0.6474250636805294, -0.030258014880990735, 0.5757826525666951 ], [ -0.18455431201767292, 0.7760725604374274, 1.2385971916866312 ], [ -0.6386763675835674, -1.0792397065190351, -0.8325511083633628 ], [ 0.2824379464482421, 0.939869791050076, 0.8997955287807091 ], [ -0.9906392287003971, -2.519557559661948, 0.05093934607105555 ], [ 2.9786597231139558, -0.16373836309960027, 0.3106159925336563 ], [ 0.36490402186837856, 0.8940987736956937, -0.5006336257693271 ], [ -0.04203579284979044, -0.30944409023931985, -0.4858770661910423 ], [ 0.6769642231827442, -0.591399781170556, -0.30592538889360454 ], [ 0.3450289230936609, -1.2632939630478288, -0.03726177190200637 ], [ 1.0057967132901413, -1.4161880613949993, -0.7649945997408171 ], [ -0.8121281048240494, 1.0441430233996054, 0.7260525398048613 ], [ -0.15327414058859568, 0.32972053576413013, -3.1696188232479257 ], [ -1.300772386526562, 0.6102550498714745, -0.20977637576700714 ], [ -0.6253438370508114, 1.2522632047588729, -0.17899305590789275 ] ]
[]
null
null
null
null
null
null
4.19201
1.931275
null
CO_3485698661539124422123750
3485698661539124422123750474200309006428371495338909253429925950940279710294801881460823549810676453357297912465955551729615827229468238830795678046941070
5993961136124251078785115364943944616205716580336456232568711995170786655824290802353212780264904398307718865616147235871451678684909747060287644439259870
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.682782048919, -1.559109272623, -0.723159818628 ], [ 0.914927048919, 0.961498727377, -1.545722818628 ], [ 2.387187048919, -1.039995272623, -1.809689818628 ], [ 2.111220048919, 0.296966727377, -2.020424818628 ], [ -2.823083951081, 2.190670727377, 0.875791181372 ], [ 0.664976048919, -0.912096272623, -0.038354818628 ], [ 0.160762048919, 0.338956727377, -0.521099818628 ], [ -0.374510951081, -1.372021272623, 2.048220181372 ], [ -0.518021951081, 2.835218727377, 0.915339181372 ], [ -0.622090951081, -2.834726272623, 0.372781181372 ], [ -0.133530951081, -1.643921272623, 0.911527181372 ], [ -1.368772951081, 2.022149727377, 0.613930181372 ], [ -1.083066951081, 0.741368727377, 0.035612181372 ], [ -1.065425951081, -3.178157272623, 1.175676181372 ], [ 1.819025048919, -2.548785272623, -0.301317818628 ], [ 0.664204048919, 2.035551727377, -1.806741818628 ], [ 3.366173048919, -1.311909272623, -2.097467818628 ], [ 2.781499048919, 0.648380727377, -2.847092818628 ], [ -2.883364951081, 2.238211727377, 2.108248181372 ], [ -3.015308951081, 3.116374727377, 0.364405181372 ], [ -3.262072951081, 1.201022727377, 0.578745181372 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_211" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4710636039801959289708656
4710636039801959289708656520027619184253550298227843849899208969557389051221353279113852872891102133904278753482262649699873349545551024749606951186060879
2025-04-16T18:10:37
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.533109
[ [ 0.03780750240257441, -1.5485420347969563, 0.5849013892187443 ], [ 0.2603338419219223, 1.3469084003244196, -3.2665570831071022 ], [ 0.4899659979345399, 0.6861902999560995, -0.745752523405261 ], [ 0.8249358912238096, 0.8682269250525158, 0.6096399625538367 ], [ -1.1899019694161859, 1.3597948223058256, -1.1093569327314174 ], [ 0.3177360690559082, -0.5223196165173467, -0.03617540763343444 ], [ -3.201801621741247, 1.1913944727982384, 0.4645868149753281 ], [ 0.8234254110962876, -0.7274824932328865, -0.7347976649721144 ], [ 0.06536725139324748, 0.8575249357169703, 2.0165315620909565 ], [ 0.9938721759699495, 1.0473644797165202, -0.9020824064605629 ], [ -2.216329156386094, -0.6111221327475854, 2.045591063569077 ], [ 1.6426878186070684, -2.217429464649398, -0.4965487029840709 ], [ 0.5668033861810209, 0.13317846550336113, -1.6479790531321166 ], [ -0.6520217226305909, 0.06822080698934863, 0.4175156258780493 ], [ -0.16119621019701888, -1.0186559118788217, 0.7743694164494163 ], [ 0.7576754605131778, -1.2244666886909323, 1.5041430605557922 ], [ -0.37549774815992804, 0.44044806183326674, -0.33524570888596206 ], [ -0.30555347222581725, 0.6895233212322102, -0.06871748903138011 ], [ 0.4072496808687592, -1.2434703949619905, 0.6374787774117057 ], [ 0.5608411236103726, 0.5389924807926781, -0.551911078756919 ], [ 0.353600290080974, -0.11427873489960921, 0.8403663782432319 ] ]
[]
null
null
null
null
null
null
3.542927
1.695132
null
CO_6215206195906822055568465
6215206195906822055568465840961788628310351919849344583830001366616643281815649995489352380133821596118045867043129384604744483272979843506972463548961699
6324307387025261603246756563723700691650871060490794025141297860209605701916089058480884994900612763018146015143670049607721079673402521904002534383128360
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.957881380545, -1.223099006308, -0.173292462722 ], [ 1.307202380545, 1.357876993692, -0.760919462722 ], [ 2.873467380545, -0.522371006308, -0.896136462722 ], [ 2.439008380545, 0.722207993692, -1.351447462722 ], [ -3.010099619455, 1.973870993692, 0.384822537278 ], [ 0.764826380545, -0.712432006308, 0.314095537278 ], [ 0.487710380545, 0.624828993692, 0.066925537278 ], [ -1.203962619455, -1.213122006308, 1.533788537278 ], [ -1.764833619455, 1.169717993692, -1.572405462722 ], [ 0.151471380545, -2.939176006308, 0.972835537278 ], [ -0.188869619455, -1.607004006308, 0.966859537278 ], [ -1.824121619455, 1.471790993692, -0.388800462722 ], [ -0.756219619455, 1.212005993692, 0.554496537278 ], [ -0.583079619455, -3.444631006308, 1.317837537278 ], [ 2.190203380545, -2.263858006308, -0.100418462722 ], [ 0.896252380545, 2.286782993692, -1.321496462722 ], [ 3.821887380545, -1.023231006308, -1.160990462722 ], [ 3.090085380545, 1.177633993692, -2.100879462722 ], [ -3.707582619455, 2.496031993692, -0.358158462722 ], [ -3.523556619455, 1.193833993692, 1.011649537278 ], [ -2.705655619455, 2.844016993692, 0.968945537278 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_243" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1063993172543902962418080
10639931725439029624180807465068371870823267403134866339286039233654479193768535631984996422458083371057455216063977468662743230275518924955511762511925660
2025-04-16T21:27:46
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.682232
[ [ 2.369620698383745, -1.4861027248205676, 0.01986557848812754 ], [ -1.0384572544346453, 2.3288613111956757, -2.490814943531356 ], [ -0.8063368286848137, -0.6983678531884435, -0.4857483569153371 ], [ 0.822656967123112, 1.8567124934869033, -1.3724818549617224 ], [ -2.62214210697413, -0.7604834482922674, -1.5090289326407067 ], [ -2.098495447429533, -0.9101189957681546, 1.9109519774484882 ], [ -3.181742200713486, 1.6239522004593612, 2.2089258961478446 ], [ -0.21387493098354113, 1.2252096942223722, -0.5413198815612511 ], [ 0.8456039040127317, 0.6815945999001194, 2.1607644177912277 ], [ -0.9849167059327711, 3.1661741306915556, 2.328831364461642 ], [ 1.8613989803060125, -2.2601061794576025, -2.921501361750985 ], [ -1.3029096534041837, -2.1169468377150675, -3.532397852750583 ], [ 2.8968612808125527, 0.0514071279918648, 0.5676310061475114 ], [ -0.1480365790019072, -0.6979888001084201, -0.5473267138974773 ], [ 0.18601837334823318, -1.0846219270886002, 0.45542333604931123 ], [ 0.22501486285474157, -1.8597584353472718, 1.0116580515937348 ], [ 0.40486196638369226, -0.12471234859773432, 0.23430693743830522 ], [ 0.08757351749910852, -0.35703245689112845, 0.6895490877328454 ], [ 0.6095877268773745, 0.9694538164649938, -1.3895302793938842 ], [ 1.932648598970801, 1.8709109065824479, 2.471853055267116 ], [ 0.15506483124388223, -1.4180362736173493, 0.7303894687858055 ] ]
[]
null
null
null
null
null
null
4.31936
2.479087
null
CO_4081394627787963586663461
4081394627787963586663461411654790458682735978248082390051230719158170032526903189210364379783859022579572865805736296735868785048937252231212065610886809
6490543680392828734728468427581467354020507981583976506472349981282039861841224783837978427535708959385864583493389588535404121188792757310897016046810400
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.867064512015, -1.092418278737, -0.457779125327 ], [ 1.162343512015, 1.296696721263, -1.466813125327 ], [ 2.672253512015, -0.579322278737, -1.484268125327 ], [ 2.235081512015, 0.593577721263, -2.030502125327 ], [ -3.045486487985, 1.179060721263, 0.942345874673 ], [ 0.762116512015, -0.508815278737, 0.052167874673 ], [ 0.330756512015, 0.642641721263, -0.607538125327 ], [ 0.307456512015, -2.303598278737, 1.777566874673 ], [ -2.453708487985, 0.004043721263, -1.047324125327 ], [ -0.016033487985, -0.127663278737, 2.199252874673 ], [ 0.236327512015, -1.131633278737, 1.445216874673 ], [ -2.081235487985, 0.718462721263, -0.102732125327 ], [ -0.891697487985, 1.334463721263, -0.137186125327 ], [ -0.057014487985, -0.298965278737, 3.160800874673 ], [ 2.231515512015, -1.960749278737, 0.044966874673 ], [ 0.874790512015, 2.316867721263, -1.949810125327 ], [ 3.435917512015, -1.173173278737, -1.977238125327 ], [ 2.697347512015, 1.064426721263, -2.930529125327 ], [ -3.604520487985, 0.353766721263, 1.521763874673 ], [ -2.667589487985, 1.825863721263, 1.635007874673 ], [ -3.726523487985, 1.899946721263, 0.352228874673 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_276" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1064626433560493131090217
10646264335604931310902171650675237960033389670082952808917338862223546533344561520642762564662930963575118567441143204393120755044130729025293011162103477
2025-04-16T16:32:07
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.001293
[ [ 0.8974155322108845, -0.7942858115946929, -0.8716659249848457 ], [ 0.46411676151366155, -0.30303317994934653, -0.817285447420624 ], [ 1.3331807515876979, 1.5918601008048487, 0.3407862493898186 ], [ 0.9936593097122859, -0.6956564080547774, 1.712303757963703 ], [ 0.4623721737752894, -3.134562118250938, -1.9620017213618095 ], [ -0.2360043438893797, 0.06629934122236819, -1.0312730213226529 ], [ 3.060689233650693, -2.5885317581461087, -0.3882710572825401 ], [ 1.521585004007374, -0.7957392183070772, -1.8678693674127242 ], [ 0.07416775721417516, -2.13726332631637, 2.495828980696496 ], [ -1.6765993114524986, -0.6965287892573172, 0.35178403585496515 ], [ -1.0408874679160276, -0.04006678048051652, 2.543306348116037 ], [ 0.7989920303053323, 2.003650465260407, -1.363740874364752 ], [ -6.588069711246816, 2.8589889506457715, 1.2284803130271174 ], [ 1.4585512842409045, 1.9886768031271276, -0.5833878170432812 ], [ -0.3032855670305188, 0.6247111500704169, -0.37659836356740733 ], [ -0.04815266598668088, 0.6727504525292392, 0.08221025235335969 ], [ -0.06679355023245048, -0.2144060247320761, -0.051267393747027545 ], [ -1.6114025934569374, -1.1583692342864995, -0.8450178264775435 ], [ -0.10121478185502741, 0.40668005329979917, 0.6475942847911014 ], [ 0.7110160738624424, 1.6966285421686231, -0.0799787390372812 ], [ -0.10333591896301805, 0.6481967901443884, 0.8360633321895967 ] ]
[]
null
null
null
null
null
null
7.28599
2.181538
null
CO_6912832413848184607613655
6912832413848184607613655995100961935081003786205249280294725873332027788164207988026151573873876807555143944124214581143593754900929854899309081997440218
1544988013656471710661495707843617669745383572310874389105018856440940654811237185057229941552212431361250842615077949657768506339938818599204990737142745
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.947518222872, -1.327798514259, -0.054672458162 ], [ 1.360603222872, 1.363121485741, -0.760293458162 ], [ 2.808766222872, -0.575245514259, -0.867459458162 ], [ 2.596456222872, 0.824712485741, -1.167552458162 ], [ -3.068796777128, 1.623951485741, 0.470318541838 ], [ 0.707032222872, -0.805165514259, 0.280971541838 ], [ 0.430456222872, 0.536599485741, -0.139841458162 ], [ -1.292098777128, -1.385879514259, 1.596312541838 ], [ -1.582844777128, 2.238076485741, -1.369274458162 ], [ 0.021900222872, -3.034785514259, 0.678668541838 ], [ -0.337737777128, -1.715717514259, 0.876561541838 ], [ -1.730792777128, 1.595693485741, -0.317053458162 ], [ -0.673328777128, 0.935766485741, 0.367857541838 ], [ -0.692722777128, -3.670915514259, 1.050329541838 ], [ 2.260879222872, -2.339918514259, 0.288075541838 ], [ 1.075834222872, 2.378565485741, -0.974483458162 ], [ 3.817223222872, -0.952732514259, -1.071487458162 ], [ 3.522012222872, 1.516228485741, -1.261389458162 ], [ -3.772513777128, 1.917330485741, -0.334372458162 ], [ -3.373452777128, 0.545469485741, 0.781217541838 ], [ -2.994071777128, 2.293761485741, 1.301539541838 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_314" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1022913588060943289916376
10229135880609432899163766533072273242912488939973778957541290757568519231293054909452174128652709545785095534718741394508198060639099765612241606465801429
2025-04-16T15:45:10
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.392896
[ [ -0.08511019971649257, 0.12398216624438403, -1.044932520595746 ], [ 1.989581598956918, -0.24919928175875486, -0.6008361575926214 ], [ 0.46417485456306784, 1.183268970990262, -2.2303688472331875 ], [ -1.07323969738718, 3.64821549523506, -3.3853139694196326 ], [ 1.3726470593031375, 1.3710955247896353, 3.6724494239048178 ], [ -1.6436460752982551, 2.5754979616000906, -0.8677072203034469 ], [ 1.058402667224717, -4.731126889661325, 2.8782702308456733 ], [ 0.3228931967492205, -1.0199871741940507, 0.9817093846186251 ], [ -0.9813126395322025, 0.09174258210696959, -0.05907252972011006 ], [ 1.7750588962431826, -1.8086701841809774, 1.4462699778498436 ], [ -0.2847389865204567, 2.182802187301389, -1.450234383531493 ], [ 0.43710000529369136, -0.38363430063091863, -2.0230025023346534 ], [ -0.4164146370877261, 1.7512424930655763, 0.6768512973750991 ], [ -2.268009056282543, 0.6656317335152298, 0.32020808841664344 ], [ 1.0265142199145698, -1.8681586794689038, 1.6617803488889402 ], [ -0.01377397745108898, 0.32444533152213506, -0.9200979740549047 ], [ 0.12471350769815925, -0.3982431509051913, 0.9896671889092671 ], [ -0.831322478081846, -1.4821320471187596, 2.5225596182960603 ], [ -2.610585662050813, -1.6617694854312344, -1.3581698386147882 ], [ 0.46053773807528525, 0.5387615994029465, -0.985129472035833 ], [ 1.1765296652839248, -0.8537648526805821, -0.22490014320607513 ] ]
[]
null
null
null
null
null
null
5.638104
2.47809
null
CO_6585028288177585406843352
6585028288177585406843352324596520443995847480978480599647512983020887405400567331218333971541761457273029187453350759597137059236218647235319508236005195
6947798759319684509128209253049940977140252933647206571764008283964073552335809354884645300293065628718006983430707178580290217928267993640258770423470274
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.133790668681, -0.966397564598, -0.221181917155 ], [ 0.544613668681, 0.935027435402, -1.611718917155 ], [ 2.482454668681, -0.665284564598, -1.518804917155 ], [ 1.707561668681, 0.252257435402, -2.175408917155 ], [ -3.151003331319, 1.986998435402, 0.304048082845 ], [ 0.985492668681, -0.482798564598, 0.338339082845 ], [ 0.239713668681, 0.669944435402, -0.323327917155 ], [ 1.231958668681, -2.131527564598, 1.981341082845 ], [ -2.128369331319, 0.477556435402, -1.236738917155 ], [ -0.691405331319, -0.981416564598, 1.987468082845 ], [ 0.542660668681, -1.271070564598, 1.504494082845 ], [ -2.029662331319, 1.150459435402, -0.238193917155 ], [ -0.820129331319, 1.141077435402, 0.408348082845 ], [ -0.438931331319, -1.636236564598, 2.708618082845 ], [ 2.729435668681, -1.674085564598, 0.237081082845 ], [ -0.027848331319, 1.715789435402, -2.079814917155 ], [ 3.310183668681, -1.022056564598, -2.154875917155 ], [ 2.037776668681, 0.693681435402, -3.262071917155 ], [ -4.047492331319, 1.525469435402, 0.115095082845 ], [ -3.148236331319, 1.875114435402, 1.444200082845 ], [ -3.344547331319, 3.078406435402, 0.084855082845 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_316" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1022548878031495522062214
10225488780314955220622145795759396449147673404188079783327754229117614313150110320205213546078401462614759349429103652988788355528389427534245954528546643
2025-04-16T17:41:42
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.91198
[ [ -1.3138455430526867, -2.6677905544413827, 0.40362353410835977 ], [ 0.2719175184085866, -3.2924487621520444, -1.3272004166905036 ], [ 4.12829194675849, -0.2547932619009216, -2.6307829766681947 ], [ -1.0016948379157793, 0.6760744929865553, 1.5453928725653827 ], [ -1.3690059768685807, -1.21398914572324, -0.2875165068027794 ], [ -1.6067116172562248, 2.909034253604313, 1.4558759400294525 ], [ 1.0416092661643297, 0.34333067321661964, -0.17070545938104642 ], [ 0.6084423814262093, -0.028030122854525864, -1.1560981451621393 ], [ -2.120988066586351, -0.3410710824446776, 1.4047980331511547 ], [ -0.41653643811242547, 1.1032627372846984, -0.36157098661484627 ], [ -0.3749457002639138, -1.5375832856486822, 1.5013830036560305 ], [ 0.15708161092551245, -0.4301512379688589, -0.3233895573613364 ], [ 0.8612026626525839, -0.5038283181507676, -0.42873658712301055 ], [ 0.2474381199529407, -0.30889820742567586, -0.27032452873666835 ], [ -0.12181841559691962, -0.5997930813268098, 0.7841856461604155 ], [ -0.23036061728986942, 1.0136078813028757, 0.04892343129541062 ], [ -1.4336036888061432, 1.109621007066113, 0.46170864468196554 ], [ 1.0055633295260962, 1.1074520397986038, -1.0012539352957863 ], [ 0.544971495180794, 0.7944718584695442, 0.22546502486609385 ], [ -0.4756794365761729, -0.8904728957956438, 0.49117566056195877 ], [ 1.5986720073809102, 3.011995011846932, -0.36495269118865714 ] ]
[]
null
null
null
null
null
null
4.901911
1.937019
null
CO_4660039338593153721359628
4660039338593153721359628642469032053342677365575713577545362518442303617880944117065101083072288122018739824559369580554115277452292545996032678818476255
6424973178335633881156024533300051473225936647467990517576811956455458797719078946332283908089586397749693451431276419824587831793153134930288198477696285
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.46283129615, -1.605328544379, -1.011660003657 ], [ 0.97689529615, 1.188755455621, -1.086568003657 ], [ 2.24332529615, -0.783828544379, -1.714536003657 ], [ 2.03630029615, 0.569746455621, -1.796271003657 ], [ -2.47844770385, 2.146225455621, 1.240568996343 ], [ 0.33393029615, -1.148976544379, -0.372080003657 ], [ 0.06418929615, 0.282761455621, -0.457593003657 ], [ -1.14681270385, -1.391977544379, 1.572950996343 ], [ -0.28956970385, 2.918262455621, 0.239329996343 ], [ 0.15183429615, -3.115323544379, 1.007282996343 ], [ -0.33814270385, -1.834890544379, 0.765306996343 ], [ -1.13738370385, 2.083868455621, 0.519489996343 ], [ -1.07140270385, 0.764645455621, 0.153938996343 ], [ -0.32145370385, -3.297809544379, 1.843058996343 ], [ 1.69988629615, -2.654476544379, -1.130271003657 ], [ 0.83032429615, 2.224525455621, -1.207048003657 ], [ 3.17044629615, -1.286451544379, -2.193890003657 ], [ 2.77012429615, 1.165798455621, -2.256693003657 ], [ -2.38198070385, 1.912315455621, 2.313873996343 ], [ -2.86840170385, 3.175964455621, 1.022992996343 ], [ -3.17552070385, 1.147553455621, 1.011818996343 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_56" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4772011623603430634839589
4772011623603430634839589728589462660792425584622512057353863993710310424260063190369028426265208557052556262653513422382472804941043656299993175284011653
2025-04-16T21:40:11
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.325106
[ [ 0.11366100193877306, -2.194772390537693, -0.7325268404942837 ], [ -0.27119378983365133, -0.32134325900501365, -1.462807202296262 ], [ 1.4408360108659533, -2.0591223992522396, -0.33858354164165866 ], [ -0.5741768652048934, 6.4428526794763945, -0.6991554617846698 ], [ -1.2348028900072348, 1.6759100808125467, -0.8600887885050331 ], [ -1.5726603027041157, 1.6827568789532656, 0.7371526017246399 ], [ -0.7235564008671017, 0.43364055763944453, 1.8541067501326454 ], [ 3.216682831996502, -2.2263487160352, -2.5412172968055136 ], [ -0.0776084416345312, -0.8413905862387937, -2.0438429146132977 ], [ -0.3085889859334864, 2.298168826558253, 0.5722692504724085 ], [ -3.082481472943011, -0.6320951383367356, 2.776327717058724 ], [ 1.321053118708608, -1.1046612971586494, 1.0044932929724513 ], [ 0.7467214605626219, -0.28778554349127233, -0.5740457633189618 ], [ 0.564677562002977, 0.7292228783328848, -0.8975137546166493 ], [ -0.12934082258357094, -1.4564645010282586, 0.5870644589794842 ], [ 0.500402347050096, -0.5960959194175881, 0.6377223503243727 ], [ 0.18200511401872543, -0.6378308914784551, 0.29196748497737784 ], [ 0.467621850829002, -0.6214368488247796, -0.05737496340193274 ], [ 0.3159107583684532, -0.26709331924420526, 1.675089914114726 ], [ -0.7110631443579237, -0.32525025930716794, -0.012222727522541001 ], [ -0.18409894042639485, 0.3091391681998991, 0.08318543408985746 ] ]
[]
null
null
null
null
null
null
6.506062
2.108474
null
CO_1275549894907852680735908
12755498949078526807359081208553237478308218622273793278687899935307178467717011251874194528170183884504289562420409127706333102440927697037686207549472994
7303132767619525648551812196695323955853999945118639984527446130785850394613210784157013114269043192821288035565225753463067216328452370925870007739614493
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.924351485265, -1.169011412617, -0.307558931119 ], [ 1.503359485265, 1.525848587383, -0.549298931119 ], [ 2.863601485265, -0.423475412617, -0.986345931119 ], [ 2.652786485265, 0.867302587383, -1.072226931119 ], [ -2.933373514735, 1.763885587383, 0.390476068881 ], [ 0.706632485265, -0.703735412617, 0.087813068881 ], [ 0.498158485265, 0.715297587383, -0.085192931119 ], [ -1.252016514735, -0.947115412617, 1.516610068881 ], [ -1.780633514735, 0.472459587383, -1.185643931119 ], [ -0.203487514735, -2.909550412617, 0.770668068881 ], [ -0.333063514735, -1.488129412617, 0.820209068881 ], [ -1.760809514735, 1.214137587383, -0.258220931119 ], [ -0.611733514735, 1.429650587383, 0.445289068881 ], [ -0.821454514735, -3.262828412617, 1.467475068881 ], [ 2.135101485265, -2.209704412617, -0.320749931119 ], [ 1.245636485265, 2.575639587383, -0.828688931119 ], [ 3.731324485265, -0.816306412617, -1.509354931119 ], [ 3.292072485265, 1.596089587383, -1.596284931119 ], [ -3.704392514735, 1.816273587383, -0.454745931119 ], [ -3.094950514735, 1.141408587383, 1.274224068881 ], [ -2.697361514735, 2.768692587383, 0.758839068881 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_62" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4767890958275887777108148
4767890958275887777108148910570369982878538533180484787219792115504033742389871150951537366721486128335635963125833649988367045534913761967568581872579880
2025-04-17T17:45:49
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.546804
[ [ -0.13635429177278324, 0.16780864502181972, 0.9583220078036105 ], [ -0.3263156801168617, 2.4099991241076117, 0.39373610173491125 ], [ 0.6798869843106117, -1.3531358767515123, 1.2202847419632779 ], [ 0.8268110681532723, 0.8132871360983286, -2.800776276536145 ], [ 3.4942025561727217, -5.693017923430751, -1.2581649068494638 ], [ -0.0641451730919751, 1.909664715266407, -2.450686002307077 ], [ -1.3757861470834067, -1.252948722947501, 0.4110380902315929 ], [ 2.941060776262337, -1.6603169605827588, -0.5790096462141596 ], [ 0.3593749965721338, -0.017971338374920452, 2.672916562733906 ], [ -1.9420932311828807, 0.377540245523926, 0.7331663263212589 ], [ -1.4036062572379973, -0.5260609057442482, 1.4073702540112987 ], [ -0.1393049747546615, -1.0130932484661455, 0.5054008308097911 ], [ 0.31210220277519357, 2.9987350768395786, -2.6480889921601563 ], [ 0.2642599876281134, -0.4856309958372923, -0.4268913102675894 ], [ 0.025634473855200877, -0.37429657549618645, -0.33988066270371425 ], [ -0.3987897060238469, -1.6644389531021144, 0.16075908482819745 ], [ -0.45770306179782705, 0.11445251918447975, -0.11432816712131545 ], [ -0.2606509429949399, 0.0784530635736892, 1.4719556995561527 ], [ -1.255342200920232, 0.6091645878467715, -0.9093105421718982 ], [ 0.21592657484019354, 0.16998354957013095, 1.069519804498767 ], [ -1.359167953695139, 4.391822837495185, 0.5226670017358944 ] ]
[]
null
null
null
null
null
null
6.79727
2.284703
null
CO_1331662506829431624185630
13316625068294316241856300558220715122770160519120776714337632311733607470411073286042767779474185041915053586179762762177712139008821332442243893866667101
3580443887827509631000042839545360496597748566287085154001247007753239386706069259707987122555735191250336124294850572044205314519181507925952285073387914
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.845857001077, -1.346454662644, -0.38734443582 ], [ 1.460304001077, 1.434951337356, -0.33688443582 ], [ 2.647593001077, -0.513408662644, -1.17724243582 ], [ 2.499197001077, 0.855494337356, -1.04241743582 ], [ -2.998763998923, 1.830421337356, 0.45894756418 ], [ 0.788069001077, -0.806606662644, 0.40873656418 ], [ 0.557213001077, 0.600840337356, 0.32517056418 ], [ -1.579311998923, -1.338524662644, 0.87688356418 ], [ -1.389602998923, 1.671340337356, -1.43851443582 ], [ 0.110024001077, -2.941359662644, 0.79615256418 ], [ -0.386841998923, -1.651287662644, 0.68861656418 ], [ -1.611765998923, 1.597004337356, -0.24465943582 ], [ -0.714303998923, 0.953112337356, 0.81780356418 ], [ -0.627591998923, -3.357818662644, 1.28461856418 ], [ 2.015303001077, -2.413517662644, -0.31588143582 ], [ 1.393561001077, 2.578988337356, -0.37354943582 ], [ 3.509312001077, -0.935512662644, -1.72196243582 ], [ 3.051027001077, 1.423992337356, -1.85524443582 ], [ -3.609290998923, 1.192236337356, -0.16193443582 ], [ -2.957054998923, 1.184127337356, 1.32632256418 ], [ -3.229096998923, 2.775389337356, 0.67960656418 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_309" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1068073291850735293137444
10680732918507352931374447735968163295030907683623897721973048584136066046098742826001272700829175164120060865002905707949042458990972447645961937902692550
2025-04-16T16:47:21
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.363021
[ [ -0.1307033206413168, -0.980884303974139, -0.17817089521404988 ], [ -2.5863367983235794, -0.8665060984107017, 1.4014738364752617 ], [ 1.3081582307616102, -0.5877376382674127, -0.997703132016864 ], [ 0.6284419468585926, 0.23461989414658563, 2.44815951935717 ], [ -0.59365330686057, 0.09839630939682814, 1.017747026360792 ], [ -3.123715210578922, 2.134615170040117, 0.1848847578537394 ], [ 0.5879215246501984, -0.4013008686628132, 1.2028108730437665 ], [ -0.9921678598290481, 0.4884981563208764, -0.9012407000012523 ], [ 0.5155061913840079, 2.7780334695879536, 1.0879493497286796 ], [ -2.383003301736991, -1.2984881074187788, 1.3603015812143688 ], [ 3.086221558259364, 0.05713450386310922, -0.22259971510973348 ], [ 0.7187399908412485, -2.346301237732309, -1.0122520992548238 ], [ 0.9610491687791904, -0.889374741755083, -0.49184203817696426 ], [ 0.4380988441180743, 1.642315504095917, -1.1845537862453241 ], [ 0.5636765072905774, -0.3243813081806591, 0.21259976098989616 ], [ 0.24333183911302145, 0.4174285933958659, -0.16949935750851317 ], [ 0.5848839457745647, -0.04767448916099448, -0.27887018235820665 ], [ 0.6076229945363526, 0.43712390837442966, -2.5527877561247085 ], [ -0.48020368576723266, -0.25411236207704135, 0.08345832819431265 ], [ -0.4444391083769061, -0.0993070627027343, -0.9968322920335084 ], [ 0.4905698497991058, -0.19209729082749824, -0.013033078917148774 ] ]
[]
null
null
null
null
null
null
3.787923
1.814954
null
CO_1009256582219867144479649
10092565822198671444796493701168750336926093776317356947098194168751342405491512700996535985724685006523664207745985408974080072481739804718973584752581131
6330025763655416725146198638295970480895465873197981691116256153830668737723273542928888143714582161304317827708427848989934617386492715807864932669129541
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.194487299884, -0.824695363849, -0.244901714203 ], [ 0.715054299884, 0.908441636151, -1.897672714203 ], [ 2.548352299884, -0.526335363849, -1.540462714203 ], [ 1.791165299884, 0.228661636151, -2.431140714203 ], [ -2.828570700116, 2.109378636151, 0.656942285797 ], [ 0.952539299884, -0.482705363849, 0.205177285797 ], [ 0.195199299884, 0.487668636151, -0.637575714203 ], [ 1.334146299884, -1.781240363849, 2.211360285797 ], [ -2.607645700116, -0.109566363849, -0.529795714203 ], [ -0.728436700116, -1.012866363849, 1.856115285797 ], [ 0.523548299884, -1.153672363849, 1.528619285797 ], [ -2.184167700116, 0.956506636151, -0.071629714203 ], [ -0.845798700116, 1.302075636151, -0.085990714203 ], [ -0.908873700116, -1.728215363849, 2.560092285797 ], [ 2.776158299884, -1.467178363849, 0.392550285797 ], [ 0.056721299884, 1.572345636151, -2.456865714203 ], [ 3.473960299884, -0.959659363849, -1.892645714203 ], [ 2.304334299884, 0.578455636151, -3.260804714203 ], [ -3.682031700116, 1.730336636151, 1.220619285797 ], [ -2.116156700116, 2.507715636151, 1.436258285797 ], [ -3.235709700116, 2.904422636151, -0.001277714203 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_197" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1068869805126402002599506
10688698051264020025995060400970415951861670183379167799586665057641283004281474852746258384754592810315749218195732640485683044894703579887325349814802896
2025-04-16T16:04:50
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.025334
[ [ -0.7398233867700241, -3.3102671770181593, 0.8455104441654255 ], [ 1.2993801830512934, 1.519392946869116, -0.31915709942491116 ], [ -0.028998875273172093, 2.760571450923729, -1.0891139368844116 ], [ -0.20603286407449153, -0.2948601021453258, 0.9062795586990242 ], [ 0.6472608787164941, 0.531984074214638, -0.9837574553872938 ], [ 0.35293018983990804, -1.9184414980690132, -0.01342703745535199 ], [ -2.6018672207055866, 2.070944340510067, 1.0692460451286214 ], [ 2.6050512111408346, -1.0876097034943013, -1.0142797793418508 ], [ 0.3378891521928208, -1.5332494745122471, -3.209288500418529 ], [ -2.7698617496005373, 1.4380528734480391, -0.20172758512353 ], [ -0.6190281038815142, -0.19025761733574964, 0.9844661852867933 ], [ -0.2148090887555822, 0.8903921985917861, 3.7917185089739793 ], [ 1.065795323513014, -1.8724857330744284, -1.699194006577016 ], [ 1.3685060427574325, 1.2945717368820626, -0.4124862096145114 ], [ -0.7931763895212621, 0.16025928668879647, 0.1355936186954644 ], [ 0.5223526770876593, 0.2800972264562563, 0.37838570790854903 ], [ 0.8959379673293315, -0.7541376753258829, 0.20254398459075634 ], [ -0.4378953018461151, 0.14032253446949214, -0.5326810990291214 ], [ -1.063871115494073, -0.3120906528809386, -1.001675910241347 ], [ -0.1511458928135509, -0.9988243510050887, 1.9963504135742596 ], [ 0.5314063631071644, 1.1856353161667703, 0.16669415262907394 ] ]
[]
null
null
null
null
null
null
3.900778
2.100373
null
CO_3180462527308400388200461
3180462527308400388200461366703029674103159717789961957823498350453083881727971559243039234460126695807815978296691200143130040871197998699590950768024766
141127602153890557938320466139531376462446070236822849816835893451490957910128574983320109325522078422163264291473771062541443499905491780801235855992686
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.664422896856, -1.159359792322, -0.745236022531 ], [ 1.661723896856, 1.402335207678, -0.176129022531 ], [ 2.866951896856, -0.531583792322, -0.876508022531 ], [ 2.884785896856, 0.859382207678, -0.603824022531 ], [ -2.864793103144, 2.099887207678, 0.460597977469 ], [ 0.504859896856, -0.694967792322, -0.056526022531 ], [ 0.545346896856, 0.666462207678, 0.139933977469 ], [ -1.647998103144, -1.384010792322, 0.922990977469 ], [ -1.734662103144, 0.778044207678, -1.122235022531 ], [ 0.086935896856, -2.992087792322, 0.701672977469 ], [ -0.517132103144, -1.689912792322, 0.522955977469 ], [ -1.659938103144, 1.473113207678, -0.188082022531 ], [ -0.545287103144, 1.538440207678, 0.667105977469 ], [ -0.682325103144, -3.594545792322, 0.977246977469 ], [ 1.760558896856, -2.225433792322, -1.021541022531 ], [ 1.473036896856, 2.475022207678, -0.137443022531 ], [ 3.602515896856, -0.916447792322, -1.559588022531 ], [ 3.830314896856, 1.426744207678, -0.568954022531 ], [ -3.712750103144, 1.887194207678, -0.142235022531 ], [ -3.006935103144, 1.604380207678, 1.372401977469 ], [ -2.865624103144, 3.152361207678, 0.650667977469 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_115" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4508466978067965764891929
4508466978067965764891929220414488442235809078862148710450102239626673913668887550999670398560745292143741004757413606494706358388153171860576363211931213
2025-04-16T20:58:52
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.349772
[ [ 0.7913541223204131, -0.1483934702726477, 0.8094045249529151 ], [ 1.9879779106789706, -2.608598379101292, 3.125305672799369 ], [ -1.9050561583219503, -0.8331665886425639, 1.6428352930693932 ], [ -2.2193351089214683, 0.2639102461818226, 0.9444892097564417 ], [ -2.7609797343935356, 2.33123461621637, -0.27161076033890413 ], [ 0.17377342903159293, -0.08445542631253454, -1.507848806930565 ], [ -0.6154078289854317, 0.6033618901283146, -1.8742905087836275 ], [ 1.1142894303973214, -2.713523534072007, 0.8905840886052709 ], [ -0.034018851157978106, -0.5115063040530251, -0.6451587084917175 ], [ -0.2876142959076966, 0.41188446860151645, 1.7945902191156171 ], [ -0.7112640178109125, 0.9287677207970619, -0.36920019754378514 ], [ 0.9952473256737381, -2.53786885778743, -0.04851717239726577 ], [ 2.2992737282118765, 1.9425318771130513, -0.3754504155359406 ], [ 0.5076497038081197, 0.36351830120552725, -1.8318576005992313 ], [ -0.09113079012684769, 1.7692082483235676, -1.3612467883133323 ], [ -0.9335267520108718, 1.5338888786328382, -0.9579547173628732 ], [ 0.4101311445983385, -0.3439339993338793, 0.2255035938870701 ], [ 0.4691916572587995, 0.18498077464904022, -0.7395230353561559 ], [ 0.08775875794715703, -1.2066616285571015, 0.3089097015129309 ], [ 0.028390143480603553, 0.07267273280408934, -0.6741012771567241 ], [ 0.6932961842297185, 0.5821484335820537, 0.9151376848541392 ] ]
[]
null
null
null
null
null
null
4.530384
1.98048
null
CO_4237080550178985277047640
4237080550178985277047640510987222473868209035389116486910994587997217410238883432425829756568055798510893527858485240590893441971093891132432161578960780
4479500743852171778644929856993051025529935562736380425493957464253079337117670767250160650154199373063923361634984090926056223112818975803807760672999680
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.092963873686, -1.099465677392, -0.427243070398 ], [ 0.876334873686, 1.135562322608, -1.706987070398 ], [ 2.772935873686, -0.467469677392, -1.557789070398 ], [ 2.162235873686, 0.650117322608, -2.149679070398 ], [ -3.007234126314, 1.734176322608, 0.468795929602 ], [ 0.983192873686, -0.450967677392, 0.223117929602 ], [ 0.364193873686, 0.614288322608, -0.445345070398 ], [ 0.537863873686, -2.213156677392, 1.707658929602 ], [ -2.358162126314, -0.291427677392, -0.474194070398 ], [ -0.651444126314, -0.388379677392, 2.014887929602 ], [ 0.307664873686, -1.098131677392, 1.389359929602 ], [ -2.053067126314, 0.783890322608, -0.031659070398 ], [ -0.795651126314, 1.197595322608, 0.102220929602 ], [ -0.874147126314, -0.850616677392, 2.885051929602 ], [ 2.400762873686, -2.081548677392, 0.126135929602 ], [ 0.379651873686, 1.927024322608, -2.170993070398 ], [ 3.639519873686, -0.884796677392, -2.056363070398 ], [ 2.596052873686, 1.150481322608, -2.993574070398 ], [ -2.856857126314, 2.311408322608, 1.405311929602 ], [ -2.983514126314, 2.613364322608, -0.193074070398 ], [ -4.017015126314, 1.265311322608, 0.275804929602 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_281" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4506467096079358906905352
4506467096079358906905352106598455384188041251610403098786090238992174245757762571099091695694107552599176566187341986957423787859463263825490894784491583
2025-04-16T21:28:46
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.422167
[ [ -1.7117679497041365, -1.7290707140519381, 1.4543575473302128 ], [ 1.294571194690698, -0.3555781317267635, -0.49164853829037586 ], [ -0.03867973124065201, 1.0330940499777401, -0.7811670276932149 ], [ 1.6999275520996175, 1.5386143028197643, -0.17023266459233224 ], [ -2.0483159445248162, 2.2264424101074685, 0.909743617318151 ], [ 2.668177192291157, -2.137904485737224, -0.5670133264756951 ], [ -2.7966198513440883, 2.9052600522661467, -0.056185792895418876 ], [ -0.580292000667511, -0.8487087851747285, 0.5772113645712301 ], [ -0.2880769241070098, 0.16937588330102646, -3.1039780166991506 ], [ 0.14948655723128404, -1.4950641505353357, 1.3154070528392345 ], [ -0.6526115645186449, 0.6901248441558518, -1.34796759089219 ], [ 3.311578923681125, -0.04117008906475674, 3.0415176937877377 ], [ -1.9974437521269603, 0.9193353683898183, -0.2287948274236832 ], [ 0.08939179198027238, 0.27421934507199536, -0.4144524631335634 ], [ -0.2535184251563823, 0.7430593000848744, -0.10954120912030768 ], [ 0.2332513430829473, -1.2518933805459558, 0.6614684681094921 ], [ 0.7670968528025236, 0.2524280238205233, -0.15760035739718084 ], [ -1.061404374726888, -0.5854124458842594, -0.18870930369908706 ], [ 0.07843609567107061, -0.4518684670801915, -0.32090224019745206 ], [ -0.12248382203621884, -0.7758992421359756, 0.8370290164556143 ], [ 1.2592968369823183, -1.079383688263713, -0.858541402004837 ] ]
[]
null
null
null
null
null
null
4.496563
1.977559
null
CO_1696438867451373557120263
1696438867451373557120263849718783100667328515102927274173866714741511331566635576796455892187522895207042512387188620823169541492881623809817932074824377
10880634990089321755359780979934269645944607352141447686080312295449547902750226614788832524759302607261125942556981071673147643350789594206242705975528549
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.829092428982, -1.372283706338, -0.461299712648 ], [ 1.565206428982, 1.447396293662, -0.650970712648 ], [ 2.923795428982, -0.638248706338, -0.785470712648 ], [ 2.769654428982, 0.765779293662, -0.924155712648 ], [ -2.907206571018, 1.314962293662, 0.818531287352 ], [ 0.621627428982, -0.728579706338, -0.014070712648 ], [ 0.599831428982, 0.620412293662, -0.066004712648 ], [ -1.602947571018, -1.133382706338, 0.593524287352 ], [ -1.825035571018, 1.421171293662, -1.316211712648 ], [ 0.020027428982, -2.548403706338, 1.254840287352 ], [ -0.442179571018, -1.468181706338, 0.666448287352 ], [ -1.807129571018, 1.340189293662, -0.158315712648 ], [ -0.481075571018, 1.223633293662, 0.557439287352 ], [ -0.702403571018, -2.993488706338, 1.742228287352 ], [ 1.929218428982, -2.481792706338, -0.376335712648 ], [ 1.397365428982, 2.542538293662, -0.877744712648 ], [ 3.813930428982, -1.197412706338, -1.027842712648 ], [ 3.702120428982, 1.373172293662, -1.145891712648 ], [ -3.860364571018, 1.367911293662, 0.267202287352 ], [ -2.829555571018, 0.389131293662, 1.340773287352 ], [ -3.080781571018, 2.199641293662, 1.541920287352 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_455" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4795840593709568331272648
4795840593709568331272648054090572179715045663245601277572453876376381792616885007800626367761618112852738540632626404504195540785611650541099786831956549
2025-04-16T15:09:27
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.902956
[ [ 0.9414956993081701, -1.157878474828438, 0.32740408421926476 ], [ 0.4786291936035167, -0.2996093879431168, -3.2609613622073876 ], [ -0.031752024384449545, -0.025549188348457038, 0.06920545731639703 ], [ 0.5129931981618318, 2.5828734459253107, -1.3563412970299598 ], [ -0.504178596084439, -0.030508218396968767, -1.582135031445325 ], [ 1.3182535398034492, -2.4655924926786454, -1.5857958010128055 ], [ -0.7495644024451258, 0.49557266348447954, 3.4081389695182653 ], [ -1.0580921734250357, 1.5428704540723983, -0.9247130830822919 ], [ 1.3818044422631812, 1.4324940249023363, 1.6516326363385045 ], [ 2.4430371838960974, -1.3469594660576099, -0.8360914030164763 ], [ -2.0033155131361573, 0.6483866920199945, 2.1196597518682894 ], [ -0.9784823056162504, -2.359833711806675, -2.5546226584248126 ], [ -2.6334802909101387, 1.2523050654174963, 0.0652869250029106 ], [ 0.09044463077418538, -0.20072980570749197, -0.3164639804215164 ], [ -0.1694011033451336, 1.389733706094999, -0.05656333456110016 ], [ -0.8045201099655936, 0.3126893898216988, 0.7469776613802221 ], [ -0.11617796712006977, -1.1055356529840812, 0.23449332254683558 ], [ -0.27733624108398, -1.3012930290493554, 1.7312237595157758 ], [ 1.0558762359708065, -1.4641819346807832, 0.8418873029675118 ], [ -0.6219459406310911, -0.8466078163938633, -0.14529849269793246 ], [ 1.7257125442633678, 2.9473537371367295, 1.423076573225588 ] ]
[]
null
null
null
null
null
null
3.700017
2.20869
null
CO_1321906265768731771932614
13219062657687317719326149718060068894246364906976619375739767792684286500275006448453076983614713830710525341075375260766192119246080837795215649397671524
10330086651575535859825825353021812703889000639992173191800493735623648624651248044338379568958033337946175625406401908955960474847429906668890357062849245
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.013425744579, -1.107857111273, -0.386801794987 ], [ 0.938526744579, 1.132218888727, -1.573712794987 ], [ 2.675075744579, -0.558928111273, -1.514556794987 ], [ 2.040907744579, 0.476720888727, -2.162471794987 ], [ -3.075761255421, 1.738519888727, 0.694211205013 ], [ 0.872744744579, -0.495497111273, 0.200859205013 ], [ 0.271880744579, 0.523501888727, -0.563517794987 ], [ 0.989062744579, -2.155312111273, 1.976356205013 ], [ -2.450128255421, 0.163405888727, -1.002669794987 ], [ -0.790345255421, -0.607445111273, 1.997654205013 ], [ 0.414492744579, -1.222178111273, 1.431139205013 ], [ -2.068132255421, 0.950235888727, -0.126702794987 ], [ -0.713110255421, 1.199121888727, 0.127573205013 ], [ -0.876257255421, -0.992264111273, 2.889589205013 ], [ 2.379690744579, -2.095840111273, 0.031985205013 ], [ 0.614907744579, 1.958798888727, -2.210339794987 ], [ 3.680557744579, -0.762540111273, -1.894691794987 ], [ 2.442631744579, 1.021290888727, -3.116067794987 ], [ -3.879652255421, 2.282044888727, 0.060845205013 ], [ -3.426539255421, 1.228851888727, 1.587874205013 ], [ -2.503734255421, 2.475333888727, 1.114614205013 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_188" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_4795924170023946738558370
4795924170023946738558370032609615274916542366175618687233040392289753480178538827484662475183935044046089072259916791243706627141939844433378691977514667
2025-04-16T20:58:52
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.076064
[ [ 2.912036473030528, -0.9948136855199669, -1.1103840648913559 ], [ 0.8484624467828557, 2.0715502403277424, -0.9154686368074496 ], [ 2.3728526953409723, -1.4143782245134924, -0.20416936771818167 ], [ 3.3205888299692266, -1.8715943547726535, -0.9674539201018693 ], [ 0.060933213783018816, 0.8968516471634348, 1.1244210345040286 ], [ -2.1931009700640414, 1.5509716012561177, 0.34575561267797733 ], [ -1.2262026989010562, 0.7988251381871144, 2.0052144952014186 ], [ -1.6156308897622969, 0.7380296972327091, 0.4191029044777097 ], [ -0.08940331576959695, 0.20132941479990224, -1.7815653695752334 ], [ -1.4684984485195653, -0.7139444276139948, 0.9936620017585447 ], [ 0.4372096201419022, -3.720496746078649, 0.37375206689177554 ], [ -1.2149713851460473, -1.1479060058701274, 0.9400555318085244 ], [ 0.22370405525020504, -1.3080123119070697, 0.831633538122364 ], [ 0.8713639432968843, 1.8615460000387711, -0.8221909572549434 ], [ -0.17523095025252874, 0.5276054281522308, -0.03989987931802092 ], [ -0.24921986170120683, 1.2240535165058217, -0.23212017143224117 ], [ -1.5251085654453966, 1.369955159575147, -0.3341511269570422 ], [ -0.6163985434180654, -0.14272427933201717, 0.3741064824069976 ], [ 0.42180613575371295, -0.5064683315357545, 0.022685635588156703 ], [ 0.6326094843274637, 1.9649952614607207, 0.6283724966701077 ], [ -1.7278012685427646, -1.38537473755603, -1.6513583059998806 ] ]
[]
null
null
null
null
null
null
3.932575
2.1065
null
CO_4719416905445144713314340
471941690544514471331434056844872869964090080093135449223361413205078445083541802165476866970287801890135402376520232696216526814816406673197592087249757
3298607044480695197320127383199541548451578558987471619185567597798955870269019224079725627958909246968812900091030853289700641085779967948686423135595961
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.765674714239, -1.344226185846, -0.252306816505 ], [ 1.432067714239, 1.377105814154, -0.455199816505 ], [ 2.725670714239, -0.530155185846, -0.868049816505 ], [ 2.539424714239, 0.860907814154, -1.023764816505 ], [ -2.800857285761, 1.737143814154, 0.631498183495 ], [ 0.635943714239, -0.772434185846, 0.199591183495 ], [ 0.471766714239, 0.593775814154, 0.036198183495 ], [ -1.622672285761, -1.385133185846, 0.592480183495 ], [ -1.517987285761, 1.295890814154, -1.339933816505 ], [ 0.089151714239, -2.839031185846, 0.988398183495 ], [ -0.453873285761, -1.589141185846, 0.657268183495 ], [ -1.579840285761, 1.512138814154, -0.173660816505 ], [ -0.517025285761, 1.384855814154, 0.641439183495 ], [ -0.594847285761, -3.516260185846, 1.308454183495 ], [ 1.965090714239, -2.421649185846, -0.129264816505 ], [ 1.310104714239, 2.425587814154, -0.335745816505 ], [ 3.724872714239, -1.093918185846, -1.054166816505 ], [ 3.358081714239, 1.455117814154, -1.489349816505 ], [ -2.854842285761, 1.273564814154, 1.616836183495 ], [ -2.956030285761, 2.772152814154, 0.815971183495 ], [ -3.707691285761, 1.631091814154, 0.127994183495 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_86" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5016515611192282979967847
5016515611192282979967847784761408969094417347724966905582133859827997257840829428097826780072009747572742558337268404413412875637470630427874843503636539
2025-04-16T17:32:22
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.287104
[ [ -0.8677418507672843, 1.1601392456670028, -0.6844324115452611 ], [ -0.6205164120249735, -1.1082452141427448, 0.6052088356957709 ], [ 0.9878071524852604, -1.072709976922922, 1.1786396536298451 ], [ -2.171841834857566, -1.406460592539333, 0.16723405103944491 ], [ -0.21715621509506342, 1.2924101561306462, 0.1443996359989437 ], [ 0.5529182209049219, -0.5713563474657678, 1.5680512561892896 ], [ 0.36163959034551973, 1.7885339325123715, 0.2915687962034949 ], [ -0.22600518797438085, 1.0184724675842722, 0.9303478705898998 ], [ 0.13746547377134583, 1.4011796149432125, 0.32121585394857427 ], [ -0.5065373631202237, -2.1103073879260226, 0.09482621292288873 ], [ -0.2066520469386423, 0.08813001315273666, -0.8624956668423106 ], [ 2.3814325953548163, -2.895078540601718, -1.5463992230862313 ], [ -0.5020727528226665, -0.5955982362922351, -0.41969428630028666 ], [ 0.9571210812354517, 1.306270884613582, -1.2536301158361596 ], [ 0.5990139595082131, 0.41728411252267683, -0.24015298826768883 ], [ -0.19342882960844696, 0.9697606271043291, 0.10428531390070733 ], [ -0.9488534217397965, 0.9150384461542697, -0.026079041084593444 ], [ 1.4158416610726905, 0.14553532036131417, -0.6640018367511836 ], [ -0.37374959236957556, 0.45103741148775855, 0.22882169793719723 ], [ -0.5675001098122889, -0.9309756969126924, -1.3708150142606306 ], [ 0.008815882555505479, -0.26306023958489605, 1.4331014058156462 ] ]
[]
null
null
null
null
null
null
4.055127
1.608779
null
CO_4070393330494159715173227
4070393330494159715173227866359347945968074976559076809441051154070642058543547869301034348693462189912062372068441945765269514122029410245225616299509295
21617393851035752038496473229410554137307245168118823463973684722457247638064634842482054376822822957320231523012955659446031556163343887337293503476967
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.502997332198, -1.709736652812, -1.015590503048 ], [ 1.136416332198, 1.073130347188, -1.263011503048 ], [ 2.371663332198, -0.942011652812, -1.864130503048 ], [ 2.264363332198, 0.482294347188, -1.863979503048 ], [ -2.804949667802, 1.906247347188, 0.935593496952 ], [ 0.395970332198, -1.070263652812, -0.375742503048 ], [ 0.200418332198, 0.318342347188, -0.496191503048 ], [ -0.570079667802, -1.230774652812, 1.862128496952 ], [ -0.634571667802, 3.059867347188, 0.778341496952 ], [ -0.355083667802, -3.088704652812, 0.706946496952 ], [ -0.234057667802, -1.767368652812, 0.847686496952 ], [ -1.380054667802, 2.154033347188, 0.658834496952 ], [ -0.921237667802, 0.865800347188, 0.139323496952 ], [ -0.805257667802, -3.503586652812, 1.511982496952 ], [ 1.515542332198, -2.806515652812, -0.877882503048 ], [ 0.985713332198, 2.122295347188, -1.399745503048 ], [ 3.267466332198, -1.513724652812, -2.258253503048 ], [ 2.760547332198, 1.187755347188, -2.489452503048 ], [ -3.350912667802, 2.840929347188, 0.870369496952 ], [ -3.182462667802, 1.199574347188, 0.249881496952 ], [ -2.927304667802, 1.428773347188, 1.881027496952 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_321" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1074553202755922004596435
1074553202755922004596435628250685743647725421704690429239030417859097574220388574077498095244440651069298203285201572070717987909476067271934445962211307
2025-04-16T16:49:41
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.318488
[ [ -1.0087710168233055, 2.798746061443577, -1.7197633515317297 ], [ 0.32253131069904367, -0.3141956592943419, -1.1422624859518289 ], [ -2.210457040185294, 0.016429231187728387, 2.530672099648632 ], [ -0.8055144664484489, 0.26831631897791663, -0.7316426231166946 ], [ 3.292186868402042, -3.0966192547462175, 2.1992171646266843 ], [ 0.6067143901602974, -0.4439193955599458, -0.9810071792582614 ], [ 1.3099747425940298, -0.6957051032743972, -0.1510831144927043 ], [ -1.1674850365480494, 1.9373769481956735, -1.204442396690269 ], [ 1.0417446713057152, 2.602296194344454, 3.360940177470594 ], [ 0.32926913988327117, -0.5620215709045459, 1.8703230443532888 ], [ -1.0351401383126013, -1.0346804235376335, 0.7034687832154504 ], [ 0.054020722869334986, -0.7525074255284661, -2.716610554676059 ], [ -2.3036337551314174, 0.18328281552350228, 1.6321723523560026 ], [ 0.321588605254983, 0.12797516433787282, -1.116959223609121 ], [ 0.7851825815852791, -0.6592097510308373, 0.37415142303743953 ], [ 1.1225078353184796, -0.4206993143592846, 0.2866067463067574 ], [ 1.4825832637080425, -0.43066431124100346, -1.1987202310155878 ], [ 0.21332194608459923, -0.5656237925902805, 0.9629912146427388 ], [ -2.4764074103912455, 0.40639947524737763, -1.3533531203142577 ], [ 0.18529808343108523, 0.8986644994224584, -1.517853119804537 ], [ -0.05951529740445373, -0.26364070666490624, -0.08684560509363512 ] ]
[]
null
null
null
null
null
null
5.026341
2.123043
null
CO_9953671847309809650632676
995367184730980965063267694204240454320283159479073779890097052002159132188022561326449628485485781447174106231567871894480458798767019731362784368764325
12761690598083274780834349221844982265078370245870651549787442751257323595372402976374147909377288618926056542582347368304962646954062881163749027842328504
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.126431601601, -1.108742855893, -0.36214535412 ], [ 0.669480601601, 0.990243144107, -1.58001435412 ], [ 2.636605601601, -0.496202855893, -1.58261935412 ], [ 1.910728601601, 0.565851144107, -2.15628935412 ], [ -3.038916398399, 2.138066144107, 0.55401564588 ], [ 0.974592601601, -0.568744855893, 0.27988064588 ], [ 0.188321601601, 0.453258144107, -0.39242435412 ], [ 1.337864601601, -2.084210855893, 2.19776764588 ], [ -2.626565398399, 0.193789144107, -1.10817935412 ], [ -0.633060398399, -0.921808855893, 1.85889664588 ], [ 0.663567601601, -1.264530855893, 1.56416764588 ], [ -2.239832398399, 0.994012144107, -0.22740835412 ], [ -0.864750398399, 1.170007144107, 0.09241864588 ], [ -0.838918398399, -1.254880855893, 2.77474164588 ], [ 2.573634601601, -1.949648855893, 0.11668764588 ], [ -0.041659398399, 1.709053144107, -2.07691835412 ], [ 3.590445601601, -0.834033855893, -1.86198735412 ], [ 2.173321601601, 1.060538144107, -3.13436635412 ], [ -3.953972398399, 2.335759144107, 0.12243264588 ], [ -3.201500398399, 1.678120144107, 1.61470464588 ], [ -2.406615398399, 3.038549144107, 0.65377264588 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_285" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5043134124572159081932234
5043134124572159081932234467738712015459375340544248336942004083203871140502131630117183916457869025026601212248562645203854958113674262083121936546910229
2025-04-16T15:43:10
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.001743
[ [ -0.6727839318577268, -0.6050302407534978, 2.648312422953401 ], [ 2.387031524695586, -2.201141504660572, -1.1091751341272036 ], [ 1.5914929774254056, -1.2906605169836112, -1.4341208088578332 ], [ -2.2068695500104423, 0.9690432627389921, 1.3480743138988904 ], [ 2.4470730248722217, 0.3142355490813721, -3.0841864021902876 ], [ 2.2462664927381475, 0.4587014720490036, -3.1060513209240965 ], [ -1.6392216670706796, 2.3379873722360665, -0.14415135669452286 ], [ 1.6780004228787793, -0.13201635805994852, -0.5672863384121288 ], [ -0.3866081438846482, -0.3137108214952077, 1.0531672311865183 ], [ -4.26570210035946, 0.2631210838277677, -0.5517926018468486 ], [ -0.7285535855976938, -0.19916879484386638, 3.667167687107138 ], [ -0.47053261396207535, 1.7772702058259955, -1.0770701856006766 ], [ 0.8743467776469179, -1.1991947426152374, 1.007014440802354 ], [ 1.8547249019030427, 0.3954333715975579, -1.4791432841724528 ], [ 0.18037591509937032, -0.2557329742697543, -0.28867618725755456 ], [ -0.30937380489826244, -0.013723702728372363, 0.37242253757456456 ], [ -0.6144077963225076, 1.043899585585202, -0.08274409405792615 ], [ -0.17570354653065257, 0.4040359978629515, 0.3835334030854317 ], [ -1.8134300550180256, -0.10179697756507616, 0.13497095262042208 ], [ 0.5480899230080235, 0.03453435465610739, 1.879563027608391 ], [ -0.5242151648580505, -1.68608562133167, 0.4301716972530334 ] ]
[]
null
null
null
null
null
null
4.309283
2.275746
null
CO_4705645639913976630086720
470564563991397663008672022024498167123533354061986753580331505470541143445772037641964443831189631969378523219847453383753841745531186040628080554719091
11976607415265310087881294013757436025602583187942502617271270147674855497775945212842273010379993110928498994573335125878496535803825286178830145589736907
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.037741404189, -0.934396138086, -0.154312555392 ], [ 0.753315404189, 0.960159861914, -1.679138555392 ], [ 2.549183404189, -0.629635138086, -1.386827555392 ], [ 1.933832404189, 0.269930861914, -2.254237555392 ], [ -3.326918595811, 1.589236861914, 0.227716444608 ], [ 0.828863404189, -0.444348138086, 0.413157444608 ], [ 0.232921404189, 0.502483861914, -0.445545555392 ], [ -0.766944595811, -1.041279138086, 2.055324444608 ], [ -2.215048595811, 0.128253861914, -1.424002555392 ], [ 1.485271404189, -1.416026138086, 2.583033444608 ], [ 0.398962404189, -0.997210138086, 1.671354444608 ], [ -2.111038595811, 0.822670861914, -0.436304555392 ], [ -0.899123595811, 1.292441861914, -0.023824555392 ], [ 0.845781404189, -1.673310138086, 3.349833444608 ], [ 2.584157404189, -1.600594138086, 0.518497444608 ], [ 0.263947404189, 1.722042861914, -2.290603555392 ], [ 3.418183404189, -1.290472138086, -1.676373555392 ], [ 2.287227404189, 0.380365861914, -3.293295555392 ], [ -4.001806595811, 0.764471861914, 0.261385444608 ], [ -3.129631595811, 2.103017861914, 1.128231444608 ], [ -3.499232595811, 2.485622861914, -0.480855555392 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_88" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1027217121394799375280356
10272171213947993752803565054521140723386096092672141182535053979474446987714204114970099661772213009841405625214128381791021504310144777996179721524556178
2025-04-16T21:30:02
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.204855
[ [ -0.030668830427223272, -0.49830152282277734, 0.14866011121625328 ], [ 1.5656835717471238, -2.8909688447423485, 0.5797327532551663 ], [ -0.9095722672675396, -1.5125819254971695, 1.4506840148109654 ], [ -1.0393921426310886, 2.3130484069505495, 0.2364348689222108 ], [ -2.1936524934974537, -0.23622761851543392, -1.445925881596804 ], [ -2.53527944112037, 2.9408662981599236, 0.38594543791916114 ], [ 1.1076078011404906, -0.33998012185671445, -2.0600657356855985 ], [ 1.5103468243448888, 0.5247766201933368, 0.04625555011627299 ], [ 0.415946188720092, -0.10317590267012385, 0.28730845603297595 ], [ -0.39376330354480205, 0.1625862604258002, 1.4619926207708718 ], [ -1.1283115156721275, -1.603924678075189, -1.2648213910367718 ], [ -0.5543700023792598, 0.18483132808189032, 0.3409274655011311 ], [ -0.7727281873665172, 0.5615122589534225, 1.7712352641735176 ], [ 0.34674814608022003, -0.17108851088482582, -0.2650645452676929 ], [ 1.836071531787863, -0.5114623793569827, -0.4242238950719138 ], [ -0.8366503727812128, 0.8629723791191934, -0.28713306444432496 ], [ 0.2928241992591312, -0.3398090251987367, 0.4143140457493222 ], [ 0.4014963202534104, 0.7382421452974054, -1.7443133479196602 ], [ 1.9840782063991793, -0.9063898060267837, 1.278778890788926 ], [ 0.28738553924422794, -0.11861674245648264, -0.9564696163756774 ], [ 0.6462002277109672, 0.9436913809734323, 0.045747998398643644 ] ]
[]
null
null
null
null
null
null
3.90196
1.768475
null
CO_4316418256243681571645154
4316418256243681571645154260061450480195461232680172947108592373542239398505350500535682303361765293051365921731929737268222990335822647361891575029504796
9338549270695390682534767086068011455280214392989900622221581657117849970827884406535029631862049398959466562683801446180814547753822792989716903633643080
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.220514540086, -1.017259109052, -0.077327767828 ], [ 0.848530540086, 0.999650890948, -1.547803767828 ], [ 2.864443540086, -0.489401109052, -1.234783767828 ], [ 2.090101540086, 0.376808890948, -1.944924767828 ], [ -3.148481459914, 1.570036890948, 0.586899232172 ], [ 0.936237540086, -0.649170109052, 0.258805232172 ], [ 0.228070540086, 0.417878890948, -0.428059767828 ], [ -0.893899459914, -1.084414109052, 1.838618232172 ], [ -2.488102459914, 0.844553890948, -1.658260767828 ], [ 1.219559540086, -1.738499109052, 2.295784232172 ], [ 0.301381540086, -1.081311109052, 1.560903232172 ], [ -2.186656459914, 1.046204890948, -0.511571767828 ], [ -0.939934459914, 0.897266890948, 0.041125232172 ], [ 0.720509540086, -1.979536109052, 3.103823232172 ], [ 2.456368540086, -1.740278109052, 0.692523232172 ], [ 0.469561540086, 1.745639890948, -2.204062767828 ], [ 3.826174540086, -0.761951109052, -1.660170767828 ], [ 2.609352540086, 0.820076890948, -2.747605767828 ], [ -4.091010459914, 2.039760890948, 0.023059232172 ], [ -3.518895459914, 0.794845890948, 1.311958232172 ], [ -2.697744459914, 2.267225890948, 1.272996232172 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_137" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5051379403669416634199520
5051379403669416634199520669053719863545894235362448788749314561074893455066865320467342143266922636118640113510542441110270607949268508568249136363849937
2025-04-16T21:13:01
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.660746
[ [ -0.6373351947951404, 1.3357517531724379, -1.0426143854878114 ], [ -0.42343304190912456, 1.2692977331923865, 1.2062386349022283 ], [ 0.7725933667599829, 0.2695706297371346, 0.022168368156578022 ], [ -1.0831836439750488, -0.5579666209068677, -0.08232064875676118 ], [ -0.16900190650127797, 0.46079785453105465, 0.6771678660203967 ], [ -1.3726681653012145, -0.48736355151082134, 0.47939715206594047 ], [ -0.7929504687381882, 0.921219947773936, -1.1051350387653225 ], [ -0.00045233838226830104, 0.7878089342243533, -0.9870602645633869 ], [ 0.4384767855285055, -1.2645545657655868, -0.8348957543738436 ], [ 0.20680146765783758, 0.4147039546302947, -1.451342779855493 ], [ -0.2227795526573854, -1.2654326253578132, 3.689676509158259 ], [ 0.6590389170666601, 2.656595753069755, 0.7459147871895839 ], [ -0.5228829633816624, -1.5336176749260255, -0.1692303805325214 ], [ -0.22162440809008987, -0.3376803294259256, 0.12201891433092976 ], [ 0.9276093195871246, -0.9856811435171153, 0.4641445578789372 ], [ 0.7993187961157135, -0.8566480399528534, -0.26123919042613275 ], [ -0.30793749692151073, 0.14140537015184151, -0.5208577936853672 ], [ 0.9561991247479097, 0.11589711917956938, -0.5022184281510342 ], [ 0.8559266842038359, 0.0848235670651982, -0.5020075033198268 ], [ 0.6856380683490998, -0.8096351287978114, 0.23267021680186384 ], [ -0.5473533492609856, -0.3592929364643249, -0.18047483833028427 ] ]
[]
null
null
null
null
null
null
3.907002
1.424922
null
CO_1276273763910684192690250
12762737639106841926902507757820026748116097685247912585459994184778310318272352244847463514428682409709407254136619785083270240102631976820625236504260180
1215389412786854626103935423009295259669406871194819722410339397018645972849935150998889707086704437233460294770373849260505357475741065678839398204582522
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.087305561273, -1.069180421219, -0.256041165083 ], [ 0.891072561273, 1.081708578781, -1.632587165083 ], [ 2.734955561273, -0.514865421219, -1.357426165083 ], [ 2.158544561273, 0.604397578781, -2.011971165083 ], [ -3.220559438727, 1.403949578781, 0.597620834917 ], [ 0.940057561273, -0.432067421219, 0.210635834917 ], [ 0.335233561273, 0.645712578781, -0.412958165083 ], [ 0.359085561273, -2.316821421219, 1.574781834917 ], [ -2.338829438727, 0.015315578781, -1.127116165083 ], [ -0.169791438727, -0.296933421219, 2.347942834917 ], [ 0.307484561273, -1.115560421219, 1.337000834917 ], [ -2.115803438727, 0.770907578781, -0.246597165083 ], [ -0.818622438727, 1.322241578781, 0.075337834917 ], [ -0.270176438727, -0.890581421219, 3.100446834917 ], [ 2.294792561273, -1.991999421219, 0.222705834917 ], [ 0.348212561273, 1.970470578781, -2.055133165083 ], [ 3.735550561273, -0.911786421219, -1.590401165083 ], [ 2.507053561273, 1.025950578781, -2.937071165083 ], [ -3.059491438727, 2.379818578781, 1.089243834917 ], [ -4.182301438727, 1.546685578781, 0.036702834917 ], [ -3.302608438727, 0.753709578781, 1.485913834917 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_79" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5067504122903275571288574
5067504122903275571288574781845523867092603583258543349063182038956357445979049077796491453559586677077061114151506751741162178755024672580719224899713013
2025-04-16T20:21:55
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.145001
[ [ 1.6619062794273853, 2.482153980227862, -3.5462654952399384 ], [ -0.04168181556864657, 0.7206287256898394, -1.284400595661991 ], [ -2.6754875077407623, -0.8970159219017463, 1.6597173795480078 ], [ 0.766227844481537, 0.37824296342497143, 0.5781265434866641 ], [ -2.4586251249160966, -0.9161381674675588, 2.3764716940241053 ], [ 2.245851049320498, -2.7600594503693268, 1.6185624425509215 ], [ -3.5824310235924957, 3.0537236036651905, -1.1947456433282515 ], [ 0.32098355667419054, -0.6850531664612114, 0.7264955149412566 ], [ 0.5522924784552001, 2.1288352673298583, 4.210764400365734 ], [ 0.23284534970494516, -1.0325492945069499, 0.8230300621102952 ], [ -1.7162513660415057, 0.6483357833789516, 0.000407111882210534 ], [ 3.862450323154601, -4.13530279846498, -5.662844752841924 ], [ -2.105196722657776, 0.32439756611112125, 0.260936944913912 ], [ 0.07180133254090035, 0.2159188074386597, -0.12420243499967736 ], [ 1.3149732328799792, -1.7903418494989138, 0.9483326739236251 ], [ 0.36070553247114795, -0.4297326923799184, 0.0608376726834384 ], [ 0.29616362415921144, -0.33667872979859187, 0.22827271886183556 ], [ 0.5728628204336182, 0.08442197817636725, -0.8516247026459355 ], [ -0.5429652330663904, 0.2822195298589935, -0.9393949675272668 ], [ 1.0085503297209288, 0.5242096862636592, 0.43522406767246236 ], [ -0.14497495973769683, 2.1397841792323793, -0.32370063487364203 ] ]
[]
null
null
null
null
null
null
8.00544
2.434602
null
CO_4375976263654336892889263
4375976263654336892889263763937685429188904573434431859521880255654658872275434737577081493385478636778277853381273982345689578178333924999582434259757702
11673323439849689749183048710874608064793197913374901811040679992117443998272899481929560711311921225366821415840940534508931147114953689333072371654171611
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.17159905212, -0.94001168132, -0.18173968637 ], [ 0.74100105212, 1.02532931868, -1.48868068637 ], [ 2.77662205212, -0.32935468132, -1.38324768637 ], [ 1.89754805212, 0.53142831868, -2.08440368637 ], [ -2.92581394788, 1.90975931868, 0.57143531363 ], [ 0.92591305212, -0.52887668132, 0.26648031363 ], [ 0.31855805212, 0.49760231868, -0.30134268637 ], [ 0.97387705212, -2.20778868132, 1.94056031363 ], [ -2.34164794788, 0.35922331868, -1.19845568637 ], [ -0.92285594788, -1.01120568132, 1.57834331363 ], [ 0.39310505212, -1.33021368132, 1.37057631363 ], [ -2.09677994788, 1.00615631868, -0.13809968637 ], [ -0.73689194788, 1.14169331868, 0.31848831363 ], [ -1.23549094788, -1.67740868132, 2.22169331363 ], [ 2.68864705212, -1.54753468132, 0.48350831363 ], [ 0.14414105212, 1.84267231868, -1.93799368637 ], [ 3.74331805212, -0.56477568132, -1.81611168637 ], [ 2.16274505212, 1.00955131868, -3.00724268637 ], [ -3.96057594788, 1.56807531868, 0.54084331363 ], [ -2.79282894788, 1.87892531868, 1.64918231363 ], [ -2.73058194788, 2.82741331868, 0.09865731363 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_371" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1077149607477282158538568
10771496074772821585385687471678781384560648687332030178178477729379660206202004755408186575295037578874688136882575097830628260226615246946779131721269932
2025-04-17T18:16:17
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.459543
[ [ -1.7001305837322376, 0.47734315552729756, 0.4512242053852732 ], [ -3.29250468443179, 0.17848978488653947, 2.1934784238567886 ], [ 2.827089734431266, -1.113538689427465, -1.7250385540265416 ], [ 4.617902019356446, -1.1136096654188485, -2.712263069535744 ], [ -0.024709454970400935, 2.087949479508878, -0.9651917779831435 ], [ 2.231450027410126, -2.4538841345282365, 0.16752655463005645 ], [ -1.8515721958230769, 0.7105520783912419, 1.283096678887929 ], [ -0.15944666580883332, 0.5289630829728194, -0.8571977618884449 ], [ 0.3179424494178801, 0.6494458323819763, 0.39318328852221884 ], [ -0.2070912886575598, -0.3200087511982654, 0.8767382939978795 ], [ -1.2131963397773693, -0.5915991489646168, 2.068217877584724 ], [ 0.8951446322445181, -2.312151449951211, -1.1945743536581652 ], [ -0.7017902924140722, 0.5974133998148059, -0.45790527425949784 ], [ 0.22782957152532593, 0.24755468786219392, -0.7954687780155568 ], [ -0.648261400487309, 1.6079226728494131, -0.11529150923978432 ], [ -0.5502363165940344, 1.8933523168400073, -0.8811513869159548 ], [ -0.39472780178319417, 0.06801992228246415, -0.011538120488842707 ], [ -0.9115562135123579, -0.201372699719388, 0.7185101026211496 ], [ 0.13353326180125127, -0.3660858397233027, 0.3423887899240097 ], [ 0.10504219626325419, 0.29850493757608, 0.7868108564000555 ], [ 0.29928934585057254, -0.8732609717568369, 0.434445513944615 ] ]
[]
null
null
null
null
null
null
5.470056
1.9289
null
CO_7724518316848503190860858
7724518316848503190860858170547087057976438021017947985043039929655830053652713889386899514612131474450992177654867386810683494728906331192340715564944295
5401271173479911104156783916838575672634930734504414857902686543469486079938704422877233467937993128271240914637364105217576962320444240293629458479367344
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.013962863148, -1.220060651709, -0.406042097474 ], [ 0.952520863148, 1.259304348291, -1.470243097474 ], [ 2.470288863148, -0.541132651709, -1.491868097474 ], [ 1.955284863148, 0.649036348291, -2.042761097474 ], [ -3.116200136852, 1.901171348291, 0.158594902526 ], [ 0.840805863148, -0.552876651709, 0.160005902526 ], [ 0.348926863148, 0.598268348291, -0.389432097474 ], [ 1.096276863148, -1.966726651709, 2.082653902526 ], [ -2.269984136852, -0.127088651709, -0.716978097474 ], [ -0.830048136852, -0.865372651709, 1.779132902526 ], [ 0.424915863148, -1.204482651709, 1.400759902526 ], [ -2.045438136852, 0.909366348291, -0.126537097474 ], [ -0.734334136852, 1.269125348291, 0.237911902526 ], [ -0.976934136852, -1.300936651709, 2.654094902526 ], [ 2.432357863148, -2.225991651709, -0.071760097474 ], [ 0.455594863148, 2.127827348291, -1.764258097474 ], [ 3.384564863148, -0.936518651709, -1.981440097474 ], [ 2.558403863148, 1.064492348291, -2.902379097474 ], [ -3.841941136852, 1.669118348291, 0.939146902526 ], [ -2.644011136852, 2.874482348291, 0.317330902526 ], [ -3.695130136852, 2.134494348291, -0.778712097474 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_338" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1077929859960566857704605
10779298599605668577046053319137510755871783323867118806090928475008148177983721365895935212199383804288422883377561433376939626217731037267892830151023231
2025-04-16T21:04:14
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.707854
[ [ 2.347418774844893, -0.8485342284816745, 0.4163448577611394 ], [ -2.4355707273496665, 2.4789172853578205, -1.6643075475150308 ], [ 1.789474245089273, -2.2746804818480353, 0.9844924070822895 ], [ 1.8415384208009091, 1.04641111374471, -1.3668985139186296 ], [ 0.06041542980252751, -1.9700131893924175, -3.487375793419226 ], [ 1.7012098009513157, -3.230419849785854, -0.9181929317380869 ], [ -3.2008354497547735, 3.9292387526050154, 0.15725602214006362 ], [ -2.0891269349611417, 3.780225238673235, -1.8857977951760458 ], [ -0.229559380476142, -1.440919087062278, -0.5836066397493314 ], [ 0.5430745676976265, -0.6018772522982822, -0.7214379252810301 ], [ 0.008492746154015804, -2.832370984844537, 3.4282289237162105 ], [ -1.2799747363491254, 2.1343434859612853, 0.8725802308750163 ], [ 2.693005612303176, -0.6028990438910782, -0.8147293786837428 ], [ 0.99548338760935, 0.4076326225056785, -0.2775864507150772 ], [ -1.3387650745465278, 0.18774449163610593, 0.2725950550118287 ], [ 0.6198929678377203, -1.9617058025975445, 2.646978340739401 ], [ -1.102468454045878, 0.60159580224837, 0.36657709394198257 ], [ -1.428553497481156, 0.11000694072418714, -0.24859560219707602 ], [ 0.9720291137512039, 0.8289210305998513, 2.198922444634148 ], [ 0.057419873867783675, 0.5350534725454128, 0.36003454959528997 ], [ -0.5246006857966833, -0.2766703162971552, 0.264518653050066 ] ]
[]
null
null
null
null
null
null
5.070404
2.59898
null
CO_1267193351389611476171439
12671933513896114761714392831261878739624773692490264839904551446317650855712089777061724952812462537477957039099136931110615000292833348097860239853228946
9778881308862979470496866367738154180596451308052443451689785003315753036288079920797028460133510271902768986041473187337470078866190564744266404327012521
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.948055592072, -1.014790589012, -0.315477222799 ], [ 1.120847592072, 1.210487410988, -1.638749222799 ], [ 2.679647592072, -0.509858589012, -1.389077222799 ], [ 2.330847592072, 0.662095410988, -1.976476222799 ], [ -2.955930407928, 1.735748410988, 0.763668777201 ], [ 0.828334592072, -0.359229589012, 0.256898777201 ], [ 0.375409592072, 0.620155410988, -0.574608222799 ], [ 0.757586592072, -2.267276589012, 1.772081777201 ], [ -2.336473407928, -0.142643589012, -0.730731222799 ], [ -0.959308407928, -0.711571589012, 1.863372777201 ], [ 0.220422592072, -1.206343589012, 1.320199777201 ], [ -2.013386407928, 0.790122410988, -0.072426222799 ], [ -0.804907407928, 1.381932410988, -0.083494222799 ], [ -1.475569407928, -1.435767589012, 2.294000777201 ], [ 2.534111592072, -1.843191589012, 0.147046777201 ], [ 0.717175592072, 2.080226410988, -2.397299222799 ], [ 3.639743592072, -1.039416589012, -1.684014222799 ], [ 3.169180592072, 1.113954410988, -2.572358222799 ], [ -2.521684407928, 1.927357410988, 1.685124777201 ], [ -3.073381407928, 2.596441410988, 0.094277777201 ], [ -3.920629407928, 1.247495410988, 0.832988777201 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_114" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1077934632704121405789884
1077934632704121405789884977673048758150720799961425565264669809258025667111485567208615003175723838166410304553475540924654434058111422281142392015559051
2025-04-16T18:30:57
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.225853
[ [ 0.8956416798070912, -0.02410396769300874, -1.1246627323316816 ], [ 1.3931921647420034, -1.7910480104256825, 0.20925065161961676 ], [ -0.7045496356931519, -0.677203522696143, 0.75190815847242 ], [ -0.7280532975796049, 1.538904623102157, -0.5956675719889915 ], [ -1.7654989935578858, 0.3731752605671368, 4.781633654318887 ], [ -2.8263730729979666, 0.4065166263553906, 1.0997491516336293 ], [ 0.2275744470739937, -0.04336170113432023, 2.561936909810804 ], [ 0.6602065534129822, -1.3234370211016575, 0.224529865085775 ], [ 0.33462124979208174, -0.4110736766090099, 2.793921841929679 ], [ -2.343493181607619, 0.6993056430414721, 0.8935541580507651 ], [ 2.01666749344217, 0.7922661942855281, 0.15807230922244983 ], [ 2.316720761098971, 0.5935614166498564, -1.4273940087023984 ], [ 0.8199850018055597, -1.4140508833153105, -3.5881853383742404 ], [ 0.38431961928114006, 0.26769778123468807, -1.5538678609881948 ], [ -0.5848723024574649, 0.4360288526510884, -0.540284712420062 ], [ -0.24794989167795886, 1.0079037437099982, -0.5901304466587448 ], [ 0.3771192470983934, 0.4977606212221965, 0.2521811089103044 ], [ 0.3401821919745434, -0.6275601707040382, -0.31996111322867227 ], [ -1.0151491411586864, -0.056138932935263786, -0.7105183123194819 ], [ 0.2839479042200078, 0.1342311074824804, -2.069570051190125 ], [ 0.1657612029299714, -0.37937398373898784, -1.2064956610058966 ] ]
[]
null
null
null
null
null
null
5.110799
2.053812
null
CO_1196881815654332756179091
11968818156543327561790918584351720914618661878395444754757135371679334287405304785078828553075703123181812800354598639175309612581001135454627534158261474
816047993343185426087639370634901926836918401565603273976601565178262701879546040740051170374412509401897363788791552113952965167370050848863437650274101
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.15966708012, -1.064299563906, -0.125956207131 ], [ 0.74764108012, 1.114548436094, -1.397674207131 ], [ 2.67773508012, -0.491208563906, -1.341554207131 ], [ 1.99068208012, 0.582342436094, -1.889219207131 ], [ -3.29003491988, 1.194398436094, 0.221283792869 ], [ 0.93849008012, -0.610623563906, 0.327328792869 ], [ 0.16810808012, 0.454475436094, -0.344374207131 ], [ -0.74811891988, -0.845596563906, 2.072794792869 ], [ -2.09110391988, 1.058164436094, -1.843406207131 ], [ 1.25372608012, -2.080478563906, 2.208312792869 ], [ 0.29781908012, -1.219700563906, 1.595589792869 ], [ -2.12865391988, 1.043223436094, -0.611540207131 ], [ -1.01736291988, 1.003865436094, 0.311486792869 ], [ 0.89852508012, -2.268940563906, 3.130992792869 ], [ 2.73273008012, -1.831655563906, 0.445785792869 ], [ 0.23174308012, 1.913279436094, -1.866845207131 ], [ 3.47944608012, -1.005941563906, -1.883356207131 ], [ 2.38381508012, 1.206163436094, -2.702575207131 ], [ -4.19050491988, 0.852663436094, -0.238481207131 ], [ -3.21350891988, 0.675819436094, 1.272511792869 ], [ -3.41859291988, 2.227231436094, 0.671486792869 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_459" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5106584496751341591491391
5106584496751341591491391442276651698953502872099353053770869833612496222416506104491033370907207084703330789965814108893932530162252561976763360248253498
2025-04-16T18:41:33
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.384093
[ [ -1.2972671191015341, 1.133363813532136, 0.00618886357242263 ], [ 1.6248339324205598, 0.2923275489232847, 1.6122390751255384 ], [ 2.7156827853172913, -1.201381067458108, -1.606461812868316 ], [ -2.8648688508977096, -0.2792136225961773, 0.5834618727495944 ], [ -2.1547679650463225, -0.35740455130885473, -0.3506332647386799 ], [ 0.00585449063870205, -0.7706972911303354, 0.498930095037688 ], [ 0.061570494718940556, -0.10171894748443547, -1.3620544555239837 ], [ 0.37873236342206146, 0.4402701234199709, -0.1252584867053547 ], [ 0.16540829708190827, -0.4220798999543597, 0.19607772694636055 ], [ -1.5735156962198151, 2.084053829614089, -1.4467071070727364 ], [ 0.47213135304146336, -1.941623871403428, 1.842278857873483 ], [ 1.6177269123764908, 1.2193315226519024, 0.8087775871230581 ], [ -0.2252395265924935, -1.0039968914557564, -0.43383359724659837 ], [ 0.3930560499618228, 0.08332961943247202, -0.6577749793914693 ], [ 0.43488736076181406, -0.936580235886413, 0.9225955678805525 ], [ -1.6364390474863828, 1.4985631789824814, -1.3642700270979662 ], [ -0.4218541474658986, 0.9002082462876833, 0.24623756347880532 ], [ 0.7433111738545247, -0.48815647826912867, 0.6326387932376701 ], [ 0.07998840326078029, -0.5382854286494045, -0.0019190300424707287 ], [ 0.9947052092685054, 0.4273431991104107, -0.3547503876076294 ], [ 0.4860635268908379, -0.03765279656361808, 0.35423714552696395 ] ]
[]
null
null
null
null
null
null
3.376236
1.62343
null
CO_4372030786572773901148971
4372030786572773901148971626736566621366537190325652991988565517799342656954742162123845483766548345222294885365856630262256849751630234388548225745322143
6912863455448579309157722101233911367925502855188429254276685155414721831423621804789676453974642638771310400364765770179044962839120187469212034550343237
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.181126599181, -0.913909143461, -0.081391423247 ], [ 0.657020599181, 0.660988856539, -1.712757423247 ], [ 2.553922599181, -0.670240143461, -1.385098423247 ], [ 1.911545599181, 0.232534856539, -2.229351423247 ], [ -3.282943400819, 1.187413856539, 0.396184576753 ], [ 1.013940599181, -0.324210143461, 0.467167576753 ], [ 0.230980599181, 0.513317856539, -0.358422423247 ], [ -0.709339400819, -0.885625143461, 2.056571576753 ], [ -2.277341400819, 0.884828856539, -1.764148423247 ], [ 1.355191599181, -1.773356143461, 2.521740576753 ], [ 0.454487599181, -0.916396143461, 1.727084576753 ], [ -2.164283400819, 1.018207856539, -0.579123423247 ], [ -0.918425400819, 1.160746856539, 0.112798576753 ], [ 0.768890599181, -1.996190143461, 3.281532576753 ], [ 2.790370599181, -1.566993143461, 0.486215576753 ], [ 0.109343599181, 1.283299856539, -2.328789423247 ], [ 3.402622599181, -1.309520143461, -1.761259423247 ], [ 2.038783599181, 0.482109856539, -3.303535423247 ], [ -3.537709400819, 0.190951856539, 0.772746576753 ], [ -3.261932400819, 1.779344856539, 1.322135576753 ], [ -4.179644400819, 1.493087856539, -0.203492423247 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_221" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1080826162546531797132452
10808261625465317971324526913787790513169778211821740489129914338756638942955960924723441296267782047847158052970996453232880064159128470348535379982406205
2025-04-16T18:30:32
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.616035
[ [ 2.123743630250395, -0.0647242111320083, 0.11162404164834913 ], [ 2.1285481593425493, 0.8849166211559024, -1.948732465657572 ], [ -1.4352593491417527, 0.6331864615161252, 1.0695648893230072 ], [ -2.368517328648139, -1.5896448394582727, 1.8561508577294954 ], [ -1.351127911700909, 2.0579946894865224, 1.9677558648170104 ], [ 1.56830606003289, -3.1568949795434986, -1.279497937329855 ], [ -0.3130228263177862, 0.9938294508164325, 1.7023117872278646 ], [ -0.8643751521659603, 0.4692572144196791, 0.015609589003895318 ], [ 0.726782908130158, 1.6052742161607847, 1.1516903835613828 ], [ -0.002651210143141491, 0.8235911051622742, -1.0422704413936879 ], [ 1.3426808928198724, -0.8221937209355795, 0.5429838012840138 ], [ 0.7664424289889569, -1.3389478255185687, -1.0676308317766012 ], [ -2.2435933099437606, 0.1749018346892287, -0.48984400333243727 ], [ -0.5636054394693729, -0.10738468193578579, 0.7424973574916534 ], [ -0.9720641910823056, 0.9967612935342905, -0.9990834569736403 ], [ 0.7037101863861854, -0.8777616311778393, -0.1974754705270478 ], [ -0.501615461644743, 0.494845900158854, 0.44863965831723285 ], [ 0.7815567537882016, 0.713211259533854, -1.311000450544492 ], [ 0.4898601170177151, -1.715741440264597, -0.599783732418107 ], [ 0.23345050090693292, -0.24217473636689266, 0.12978609253945517 ], [ -0.24924945720043967, 0.06769801964766488, -0.8032955331954656 ] ]
[]
null
null
null
null
null
null
3.750025
1.857547
null
CO_4203993240690670174285089
4203993240690670174285089725559263512597080438241856030035796891452381762711963280157529241215897609654838999476740474871087446488046314482224856008516101
3118590965958900201342556242375267077162979217093243940479535982292706035940977792647329490069319506988624861517188853524569698658474468674988415516290683
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.978220773114, -1.021513811163, -0.197107673935 ], [ 0.789123773114, 1.065876188837, -1.565570673935 ], [ 2.617892773114, -0.588903811163, -1.433623673935 ], [ 2.069135773114, 0.577433188837, -2.056821673935 ], [ -3.149104226886, 1.671367188837, 0.081974326065 ], [ 0.871404773114, -0.333962811163, 0.410941326065 ], [ 0.232526773114, 0.543310188837, -0.439076673935 ], [ -0.644085226886, -0.609728811163, 2.309567326065 ], [ -2.246188226886, -0.116699811163, -1.230092673935 ], [ 1.073583773114, -2.035432811163, 2.032906326065 ], [ 0.294570773114, -0.952326811163, 1.649760326065 ], [ -2.076131226886, 0.836035188837, -0.476509673935 ], [ -0.845686226886, 1.208156188837, 0.071705326065 ], [ 0.689364773114, -2.395060811163, 2.826543326065 ], [ 2.521225773114, -1.825399811163, 0.409419326065 ], [ 0.252672773114, 1.976586188837, -1.945968673935 ], [ 3.480739773114, -1.148108811163, -1.866935673935 ], [ 2.464433773114, 0.972807188837, -2.948977673935 ], [ -3.024794226886, 2.820511188837, 0.188016326065 ], [ -4.113915226886, 1.501565188837, -0.427580673935 ], [ -3.209577226886, 1.355211188837, 1.169021326065 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_204" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1080901978979783811449808
10809019789797838114498083432511004254580379433762140665893067809013974820187828904864401207943587269864828517891707222328945530511881890252884840758748049
2025-04-16T17:32:32
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.904995
[ [ 0.9524501498259023, -0.49961836513919183, -0.5721772653486861 ], [ 1.858570451998842, -3.3179432869104892, 3.063233468216685 ], [ 0.14737791036068282, -0.011597617552367906, -2.154834748368566 ], [ 1.0675867030714867, -0.2121871247783014, -1.6949465942099404 ], [ -2.54861132154763, 1.8772047085189862, -0.9293906242832011 ], [ 0.1856214222486666, 1.7029146924800174, -2.6574147121572023 ], [ 0.39162919813983754, -2.943017034415716, 0.1770898113375977 ], [ -2.5884752708074594, 2.9090274986428124, -1.583336463359931 ], [ 0.5553703444987934, -0.5000255132496827, 0.40612360461452574 ], [ 0.5759494218170176, 0.4824499540269847, -1.823307987762719 ], [ 0.8444498059040453, -3.1131958767885, 5.765264100797309 ], [ 0.7345192180180508, 0.5665428140706853, -0.825757943027222 ], [ -1.3346038114102494, 1.0536209443433144, 0.3633830308026137 ], [ -0.005212389435892378, -0.5729523505624738, 0.12937557853609993 ], [ -0.4383594516345502, 0.9088356915163861, 0.2170792307537082 ], [ -1.7821081852640213, 3.2184693210925297, -1.5841597031949977 ], [ -0.2999852610509226, 0.8527163384165956, 0.4519314958645569 ], [ -0.24177642390496884, -0.5538561894329326, 1.5505768817691723 ], [ 0.6303568582301649, -1.6363414019072393, 0.6576511438258312 ], [ 0.6055902352398924, 0.1073242004385434, 0.039379786900324565 ], [ 0.6896603959592004, -0.3183714026044142, 1.0042379084995012 ] ]
[]
null
null
null
null
null
null
6.606312
2.303421
null
CO_1171470518855469328448066
11714705188554693284480665537898128592719886442552799921378291267181976427240119460243751772741385364196447581763273725215756848960461287895035884877075865
8036510339734189983146404133240925770324623287474000887372588063021525514234599091951182081814307253341080520043932311732925895877252467543134168598491473
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.925919340937, -1.130342584589, -0.304445561599 ], [ 0.681459340937, 1.189623415411, -1.413606561599 ], [ 2.486001340937, -0.472331584589, -1.381012561599 ], [ 1.859832340937, 0.678703415411, -1.946734561599 ], [ -3.065583659063, 2.106325415411, -0.046328561599 ], [ 0.809061340937, -0.607291584589, 0.355891438401 ], [ 0.206228340937, 0.596885415411, -0.217376561599 ], [ 1.300374340937, -2.364823584589, 1.898621438401 ], [ -2.279284659063, 0.452843415411, -1.499475561599 ], [ -0.423310659063, -0.977285584589, 2.417463438401 ], [ 0.546764340937, -1.407909584589, 1.512069438401 ], [ -2.105705659063, 1.060552415411, -0.476647561599 ], [ -0.969776659063, 0.992127415411, 0.332948438401 ], [ -0.086495659063, -1.240109584589, 3.280670438401 ], [ 2.364336340937, -2.119763584589, -0.034488561599 ], [ 0.271800340937, 2.071740415411, -1.675799561599 ], [ 3.271264340937, -1.032093584589, -1.952935561599 ], [ 2.225983340937, 1.113484415411, -2.946011561599 ], [ -3.286154659063, 2.886725415411, -0.886682561599 ], [ -4.075900659063, 1.649683415411, 0.122983438401 ], [ -2.855671659063, 2.796385415411, 0.759726438401 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_441" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1079765472720352109472695
1079765472720352109472695572762776742886038896719721737638996624081812799624973198464895750402644246525384246514170055854177167465962111479725290326477482
2025-04-16T19:05:56
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.73893
[ [ 1.252650823496655, -1.7895859059378207, -2.201348364572379 ], [ -0.3928700274447189, -2.060090078336506, 1.0322267990639054 ], [ -0.8609139150900578, 2.1256368093108473, 1.3338605541305426 ], [ -0.31437621313485864, 0.3922128094262196, -0.40874094400921024 ], [ 3.1606416588751776, 0.7648808874447942, -0.39253397125624734 ], [ 0.7523655788390341, -1.094903454794269, -1.9036293267980953 ], [ -2.0599618175724315, 2.373626662667233, 1.6586008987091514 ], [ -0.21960973396713823, -1.9226660921492582, -0.06130840502771393 ], [ -0.4963229916057777, 1.5869913583909114, 0.7525175719739398 ], [ -1.3769680792759433, 1.2871605311840213, -1.519916152814815 ], [ 2.0931836841955938, 1.9794411267760048, 2.232760184189756 ], [ 0.14469386087115615, -1.7910973595021402, -0.43266398067617323 ], [ 0.33701297611307524, 0.2855246193119028, -1.2129387434760197 ], [ -0.3511470768114805, -0.03933222231233533, -0.42924979682942366 ], [ 0.25957044375611177, 0.5646904884703725, 1.068861522395625 ], [ 1.04414787239222, -0.5097461511928347, 0.07833420475040513 ], [ 0.023607262526505107, -0.9203732900091776, -0.16304123489312458 ], [ 0.09715308814970101, -0.4652764116497296, 0.2480943148941919 ], [ -0.11731935566873844, 0.6837294063357355, -0.9366999873650229 ], [ -0.5588732936201551, 0.3805982675479946, 0.6035764113774806 ], [ -2.416664745023929, -1.8314220007763762, 0.6532384464900722 ] ]
[]
null
null
null
null
null
null
3.644835
1.926602
null
CO_1157722741491753593625660
11577227414917535936256608790596565882467077799169734044583534036026744177600575914359900532060846725350653490195848941596288370679652903074298106338602067
8352524541704508780282778086094611381084901537465916480986297872371593491045709208463934556282894499589200110520356469282984676365128213124814476930314953
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.841564562433, -1.129575964607, -0.393093284212 ], [ 0.919885562433, 1.372209035393, -1.414638284212 ], [ 2.492685562433, -0.526027964607, -1.528698284212 ], [ 2.075991562433, 0.769099035393, -1.964058284212 ], [ -3.146853437567, 1.676058035393, -0.041331284212 ], [ 0.761139562433, -0.561705964607, 0.288656715788 ], [ 0.346524562433, 0.605918035393, -0.360664284212 ], [ -0.682846437567, -0.473473964607, 2.122619715788 ], [ -1.941776437567, -0.209451964607, -1.080103284212 ], [ 0.900239562433, -2.181948964607, 2.159673715788 ], [ 0.107748562433, -1.171916964607, 1.513348715788 ], [ -1.948127437567, 0.799612035393, -0.377427284212 ], [ -0.806002437567, 1.238380035393, 0.224514715788 ], [ 0.740289562433, -2.059671964607, 3.115559715788 ], [ 2.055196562433, -2.220924964607, -0.354473284212 ], [ 0.307871562433, 2.251301035393, -1.738109284212 ], [ 3.454381562433, -0.833847964607, -1.923861284212 ], [ 2.580033562433, 1.315362035393, -2.784897284212 ], [ -2.791513437567, 2.375194035393, 0.744682715788 ], [ -3.473351437567, 2.048253035393, -1.027533284212 ], [ -3.799065437567, 1.104802035393, 0.520627715788 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_14" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1030808437464217062068720
10308084374642170620687203900889036070834981114492692285356192176173855628486983449019114865336190733894999624080603906089450322709518914363926243345798580
2025-04-16T18:31:03
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.245145
[ [ 1.9280630930994032, 0.8732785411522298, -0.6677203311239591 ], [ -5.314157627714693, 2.2794049700084202, 2.695608094030219 ], [ -2.401233891250647, 0.36431343331736615, 0.6603989106432041 ], [ 7.355668524530805, -2.003439224600539, -1.4706644381795189 ], [ 0.21191951533112913, 0.09832252414388838, 0.9458862438274508 ], [ 0.3567916959635437, -0.038848174650104685, 0.5807965369048507 ], [ -1.7470355960791202, -0.0341089987097584, -0.15257889753905457 ], [ -1.3845399672511816, 2.118999701412375, -1.0672952312426525 ], [ -1.4334160674128555, -0.8201448812530936, -0.9711915434860096 ], [ 0.685544666775474, 0.3600421231111452, -1.5278925809245776 ], [ 1.8279904359215176, -1.158150216769771, 0.1573109942102996 ], [ 2.3313897798167806, 1.5334560189550988, 0.5606804447247251 ], [ 1.2224422360069127, 0.07547203277697871, -0.2213072298841699 ], [ -0.6236660173211264, -0.976613564222488, 1.3564493708131455 ], [ -1.4317792632714603, -0.32316455734263416, -0.007498921739131776 ], [ 0.051339476217883394, -0.5437167540498004, 0.25476366229068503 ], [ 0.37062134615581505, -0.39956008109453905, -0.10830794007322714 ], [ -1.217357123518015, -0.2548832475815271, 0.10158954714726925 ], [ -0.4162464455806565, -0.812835131992895, -0.7346927585712026 ], [ 0.15789883197893828, -0.32155646508933683, -0.584466846954278 ], [ -0.5302376020387417, -0.016268047623701435, 0.20013291502315977 ] ]
[]
null
null
null
null
null
null
7.764179
2.048112
null
CO_9483153387668270234294061
9483153387668270234294061355494540710134371616394488711067174736432276070030654714648155659644928475805133365720305911888097819629588962605569913322673451
4843818973429475375275606487977347172681668170681176969596976139731912408176575838548400739388290890178225131119213586607828750676035646202420847781408550
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.209658275912, -0.941788759855, -0.292949131456 ], [ 0.625186275912, 0.904460240145, -1.684474131456 ], [ 2.651805275912, -0.346723759855, -1.499451131456 ], [ 1.743625275912, 0.547172240145, -2.226370131456 ], [ -3.005620724088, 2.035970240145, 0.280255868544 ], [ 0.932239275912, -0.595122759855, 0.277408868544 ], [ 0.222807275912, 0.405233240145, -0.388802131456 ], [ 1.029249275912, -2.283963759855, 2.031064868544 ], [ -2.367020724088, 0.144029240145, -1.218200131456 ], [ -0.433557724088, -0.546133759855, 2.310189868544 ], [ 0.504360275912, -1.239922759855, 1.608215868544 ], [ -2.179895724088, 0.910341240145, -0.333839131456 ], [ -0.917157724088, 0.997735240145, 0.239427868544 ], [ -0.885171724088, -1.227937759855, 2.777540868544 ], [ 3.075058275912, -1.395198759855, 0.265227868544 ], [ 0.031472275912, 1.734818240145, -2.123792131456 ], [ 3.675805275912, -0.416878759855, -1.840398131456 ], [ 2.293506275912, 1.061199240145, -3.055968131456 ], [ -2.570679724088, 2.392565240145, 1.263131868544 ], [ -3.027591724088, 2.961844240145, -0.317176131456 ], [ -4.029024724088, 1.685721240145, 0.389548868544 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_411" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5164071930832933589855729
5164071930832933589855729245698411760827691136792486049622854443679705390052433860601295281604787538579527254546422938114991210736629657221569320920599748
2025-04-16T16:56:18
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.792803
[ [ -0.14725154318113987, -2.812555015043393, 2.926727413782746 ], [ -2.963366994277658, 1.019431081933655, -0.7458027489499182 ], [ -1.3566805396141304, 2.4464586162316038, -0.821447561896558 ], [ -1.532650189521892, -0.27667063346190757, 1.2210878672741465 ], [ 0.7035121663367654, -0.2873226401109445, 2.045272192190602 ], [ 1.4726816976164867, 2.5362845473399993, -2.3369187053696026 ], [ -0.8184849862645632, 1.237766004901479, 1.2938710182700182 ], [ -0.42575387456179997, 2.5139132861947315, -1.4699852732549556 ], [ 0.7682079187163341, -1.313438240368072, -0.8952584909954301 ], [ -0.5916503650067241, -0.4205464748179539, 0.5792559803922125 ], [ 0.7606750354267401, -5.026689418647875, 2.3297087603820428 ], [ 0.04495637950812788, 0.6929655420412931, 1.5615360266539653 ], [ -0.7214677219116498, -0.5464067758664776, -3.5673044622568137 ], [ -0.05455888946357657, 1.1118870761797197, -0.08069090965011332 ], [ 0.18825912159515062, 0.43795149165011804, -0.9454328500964982 ], [ 1.7853151004099794, -0.7226087511577122, 0.6296736242751976 ], [ 1.5880261477772049, -1.07383914095989, -0.25982189609540424 ], [ 0.8077266359012868, -0.37040495567990833, -0.4856475139949615 ], [ 0.1653558557005774, -0.12315395244187581, -1.403257988870836 ], [ 0.2032676689209494, 1.3433858546152073, -0.17674703266460765 ], [ 0.12388137594500419, -0.3664075022234791, 0.6011825511317871 ] ]
[]
null
null
null
null
null
null
5.592296
2.254715
null
CO_1290031532784567686032203
12900315327845676860322031654976450105337521456782683791039809267306012220529776504704379052658040347737864934498450321026275517790403999871094686229950719
4339864952594340604244677740281935152717824983391603377231169083366499512379465073388319990935833348538396038533087987549631058477200534303794077238663971
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.042145675794, -1.050721240374, -0.44929695083 ], [ 0.796413675794, 1.124797759626, -1.34224895083 ], [ 2.626803675794, -0.415995240374, -1.50693995083 ], [ 1.982774675794, 0.769840759626, -1.98593395083 ], [ -3.104202324206, 2.129033759626, -0.19775995083 ], [ 0.819484675794, -0.725185240374, 0.24394204917 ], [ 0.198454675794, 0.405926759626, -0.26878095083 ], [ 0.944343675794, -2.383732240374, 1.94485304917 ], [ -2.364354324206, 0.126276759626, -1.19880195083 ], [ -0.349403324206, -0.642892240374, 2.32929504917 ], [ 0.508257675794, -1.267611240374, 1.53222204917 ], [ -2.121301324206, 0.986650759626, -0.42419795083 ], [ -0.917499324206, 1.013638759626, 0.45365304917 ], [ -0.471172324206, -1.398579240374, 2.96591604917 ], [ 2.505992675794, -1.911203240374, 0.10062504917 ], [ 0.053464675794, 1.908884759626, -1.77050195083 ], [ 3.524403675794, -0.645595240374, -2.00311795083 ], [ 2.250427675794, 1.478297759626, -2.76320595083 ], [ -3.778156324206, 1.876509759626, 0.68944404917 ], [ -2.478005324206, 2.866452759626, 0.28410504917 ], [ -3.600380324206, 2.470142759626, -1.13296795083 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_34" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5171673848421153233073296
51716738484211532330732968599499636884947497796899738645949211564211900531080576945429914381879929573688448887768942609228798783060355865282002314787454
2025-04-16T16:05:31
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.910218
[ [ -0.24617453551662336, -0.5309473175539339, -0.43708343096927377 ], [ 1.5051270213629735, 3.0794612652604987, -2.339966533877113 ], [ 1.246276526515418, 2.1422602202441157, 0.589417578972062 ], [ 1.4708948882210884, -1.0486487524205124, 0.1681051159980264 ], [ 1.7473427412522227, -0.936574239150042, -0.20276349285982914 ], [ -0.8470911284928718, -0.4963604564083291, 0.9443208564809703 ], [ -3.610579686820848, -1.823132790162563, 2.161268216307114 ], [ 0.9991582092398528, -1.9792908067211135, 0.8504138088725358 ], [ -0.06253162197716529, -0.9692494859574737, -2.468958474781602 ], [ -0.5904956977281726, 1.4148691235405266, 0.8519577815865997 ], [ 0.20445351813913312, 0.9675428459630381, -2.5903795240664897 ], [ 0.654247346456362, 1.2050773357870042, 3.7979470873584056 ], [ -1.000929845755629, -0.29991392210836404, -0.24524837032693136 ], [ -0.6388700772860715, -0.08649887368053882, 0.23339254074608592 ], [ 0.4904479560710153, -0.634551157013714, 0.16274577882350155 ], [ 1.365566397540219, -2.211809590565132, -0.9315685482172601 ], [ -1.7562023911547344, 1.0697891345081298, -0.24607129191812976 ], [ 0.43429137712136434, 0.15281383845247798, 0.24735295900993226 ], [ -1.680184838874992, -0.19412293226262595, -1.129986140886836 ], [ 0.5928063137398177, 0.19888066783892608, -0.0553450918874093 ], [ -0.27755247159005425, 0.9804058929748329, 0.64044917558421 ] ]
[]
null
null
null
null
null
null
4.585976
2.027306
null
CO_3795277237700995516339192
3795277237700995516339192056624342953327977158720489028081083877540856238586005487631746416599294162818328299776646706230343132277113594058534082634692163
862405184266734398571935921978220764792595127255958268041737824962444019624848446970313094002637781380384379016975021192751983472356450720498913477073005
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.814547968826, -1.292332971025, -0.351967323844 ], [ 1.583955968826, 1.512466028975, -0.126211323844 ], [ 2.736259968826, -0.542614971025, -1.061524323844 ], [ 2.528442968826, 0.916299028975, -1.003308323844 ], [ -2.817835031174, 2.026693028975, 0.486306676156 ], [ 0.692297968826, -0.708672971025, 0.224800676156 ], [ 0.608368968826, 0.691816028975, 0.252601676156 ], [ -1.584540031174, -1.142860971025, 0.833220676156 ], [ -1.583035031174, 0.808779028975, -1.238932323844 ], [ -0.064097031174, -2.933210971025, 0.531217676156 ], [ -0.458436031174, -1.603903971025, 0.702536676156 ], [ -1.661822031174, 1.249250028975, -0.160042323844 ], [ -0.535087031174, 1.330868028975, 0.726940676156 ], [ -0.840515031174, -3.495764971025, 0.490804676156 ], [ 1.808131968826, -2.366035971025, -0.395724323844 ], [ 1.282281968826, 2.645683028975, 0.064483676156 ], [ 3.728659968826, -1.041792971025, -1.380062323844 ], [ 3.134594968826, 1.548829028975, -1.655358323844 ], [ -3.649069031174, 1.867340028975, -0.135728323844 ], [ -3.084802031174, 1.768687028975, 1.523737676156 ], [ -2.439192031174, 3.027074028975, 0.303993676156 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_125" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5183403536031407282453949
5183403536031407282453949074456672845899981863680990156997597334468192046869668081410095081148317508946731766813716043255073533841846466483797466089181980
2025-04-16T15:44:31
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.552759
[ [ -3.369384241354639, 3.1840413613841805, -0.42042468052501125 ], [ -1.1004757790388509, 1.5924899263652126, -1.2465022596307491 ], [ -0.5283678845874723, -0.6260879654543957, 0.9209807413749763 ], [ 1.1512020245244636, -1.9323895850375732, 2.099156067415061 ], [ -0.3387073337333082, -0.9803133089791324, 1.646178418190559 ], [ 1.8338299480800977, -0.37308885491181765, -1.7363483574734717 ], [ 0.5678179159756622, -0.6427244272645923, 0.867605390123012 ], [ 0.34249680635855817, -1.1394051994562295, 0.5571935725977959 ], [ -0.37786960440785305, 0.5069059335252529, 0.023445774439142614 ], [ 0.8394607506525488, -1.103975967716967, -0.56253519022217 ], [ -1.9745714974108128, 3.1766585410569745, -0.16383272284785347 ], [ 1.7016699430662146, -0.909368170316958, 0.3168186630499049 ], [ 0.3484670183458858, -0.40327736097098155, -0.9168417259167988 ], [ 0.5670568463910273, -0.1231091490679725, -0.27992680277131426 ], [ 1.3894788757353334, -1.8521956445324688, 0.5655420855158426 ], [ -0.9317626048893156, 0.5653203385940294, 1.0578623762125314 ], [ 1.3350409652992083, -0.7782115813306075, -0.4733000506460865 ], [ -0.0697807469337581, 0.44511198529973023, -0.678706989176595 ], [ 0.06740273731983659, 0.9226304919221918, -0.06106875638644541 ], [ -1.741231465518045, 0.009577397414337495, -0.5593251706952163 ], [ 0.28822732602248835, 0.4614112394264005, -0.9559703825757705 ] ]
[]
null
null
null
null
null
null
4.65485
1.810525
null
CO_1868581964254694035311190
1868581964254694035311190294307777673305937436244168017733781482771402583700163723944217302815647512998050849167939941830555001893493907729048807229786882
12508440319248773427130023270907934544635935064805998109684916103917309265233751610940146403494005644086432143470201526913252427533740746691148076166944517
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.094779646154, -1.031164101775, -0.347081665448 ], [ 0.815293646154, 1.074348898225, -1.595217665448 ], [ 2.525819646154, -0.530905101775, -1.594626665448 ], [ 1.863647646154, 0.514742898225, -2.271209665448 ], [ -3.053597353846, 1.699914898225, 0.393467334552 ], [ 0.918101646154, -0.418926101775, 0.330681334552 ], [ 0.326668646154, 0.698571898225, -0.329600665448 ], [ 0.568172646154, -2.398017101775, 1.658921334552 ], [ -2.029558353846, -0.099243101775, -0.833498665448 ], [ -0.546044353846, -0.444816101775, 2.222316334552 ], [ 0.365289646154, -1.241427101775, 1.487558334552 ], [ -1.954410353846, 0.916659898225, -0.182167665448 ], [ -0.738956353846, 1.424076898225, 0.228204334552 ], [ -1.075763353846, -1.007075101775, 2.822609334552 ], [ 2.348875646154, -1.922622101775, 0.126886334552 ], [ 0.368912646154, 1.800373898225, -2.286926665448 ], [ 3.271811646154, -1.051861101775, -2.134150665448 ], [ 2.205409646154, 0.792474898225, -3.248904665448 ], [ -2.956774353846, 2.756782898225, 0.240298334552 ], [ -3.886517353846, 1.258055898225, -0.092047665448 ], [ -3.144406353846, 1.440526898225, 1.496235334552 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_152" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1031695420840339539220048
10316954208403395392200489878523062901965852615784004170433963684996516683927252329757439562613032577289752162516660050245910096284813384362402753432842397
2025-04-16T18:40:27
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.229989
[ [ -0.8674874666068588, -2.0678524180355153, 1.5411119499344317 ], [ 1.2485154660702362, -0.21240058728714656, -1.811392471857538 ], [ 0.9695212748671614, -0.16103666985673407, -1.1306536582805224 ], [ -0.35314624814586815, 0.5904702644765998, 0.8881865762373485 ], [ -3.065557130891481, -0.4416458550892008, 1.1667957132560929 ], [ 0.9204264613524327, -0.2224844784496329, -0.45185934011487006 ], [ 0.2601645603794821, -0.12324609989929476, -0.7573639937392208 ], [ -0.03191420158054404, 0.542965566572385, -0.2890139301951865 ], [ -1.362770004927986, -1.4269058105602683, -0.8380986695544085 ], [ -0.0749750355229238, -0.01832694798561608, 0.8150610455423967 ], [ -1.998836616756074, -0.14970524062533697, 1.168766206977934 ], [ 3.666775176313932, -0.7397282356515056, -0.5271277009173778 ], [ -3.8100839523933785, 1.774659598628088, 2.265776402776692 ], [ 0.7670828932886893, -0.15330646893589295, -1.1131211457954595 ], [ 0.059522021533382444, 2.4547460824393443, -1.1760711307811254 ], [ -0.6132052022242023, -0.0031692954609642498, 0.5999111404036614 ], [ 1.8807521988857452, -1.0095081447350578, -0.7476593096656301 ], [ -0.3413724316530903, -0.6213818783475672, 0.6796408694037573 ], [ 0.6691896075843566, -0.8244259670399244, -0.37100245556515776 ], [ 0.4153982562061992, -0.058476883645315524, -0.2038085892266365 ], [ 1.662000373963858, 2.87075946943717, 0.2919224914176646 ] ]
[]
null
null
null
null
null
null
4.774924
1.918048
null
CO_4058119025488055161587494
4058119025488055161587494383438448522990207088814712343876719836391660023568263010582779251561158357961981893697822623149514217086311435030311974543586157
2905196026791755289934318338091583919636978757786386136079286362951972855394984586206254635172419050139256327583489795803944424073964536549416488903617351
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.020452813748, -1.117418018034, -0.361859132201 ], [ 0.923984813748, 1.144859981966, -1.584508132201 ], [ 2.614312813748, -0.475814018034, -1.413179132201 ], [ 2.100310813748, 0.616703981966, -2.121812132201 ], [ -2.864989186252, 1.865767981966, 0.695959867799 ], [ 0.819504813748, -0.586520018034, 0.159627867799 ], [ 0.296178813748, 0.544286981966, -0.486305132201 ], [ 0.925861813748, -2.174958018034, 1.973691867799 ], [ -2.455582186252, -0.040641018034, -0.766173132201 ], [ -0.771777186252, -0.660617018034, 1.858179867799 ], [ 0.394470813748, -1.242732018034, 1.407961867799 ], [ -2.163456186252, 0.899494981966, -0.128389132201 ], [ -0.732806186252, 1.286137981966, -0.117506132201 ], [ -1.040115186252, -0.971772018034, 2.762172867799 ], [ 2.320287813748, -2.152534018034, 0.131365867799 ], [ 0.536233813748, 2.018497981966, -2.119624132201 ], [ 3.541944813748, -0.830805018034, -1.735757132201 ], [ 2.627017813748, 1.120132981966, -2.972593132201 ], [ -3.918675186252, 2.157768981966, 0.434201867799 ], [ -2.914804186252, 1.550809981966, 1.755819867799 ], [ -2.298730186252, 2.713640981966, 0.587418867799 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_92" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1084707739124193402054139
10847077391241934020541394953798163479220596486279708674150977380567621816354555017075507744646718584415569934563701439203842609728023315229109363049965101
2025-04-16T18:44:19
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.476952
[ [ -1.1635154228281113, -0.32093839646423133, 1.8685238429223305 ], [ -1.715894340546158, 0.836943495285, 0.2675198657916616 ], [ 0.7729703772312193, -0.48164072236986044, -3.2960211081729147 ], [ -0.5773274432697761, -0.451042781191676, 1.5820026489270782 ], [ -1.8164109657731395, -0.38308051526613385, 0.052100452636649135 ], [ 1.2120872738719703, 0.18746053535780877, 1.2526253592582641 ], [ -1.178659405614046, -0.08448453465660549, 0.41553166688904114 ], [ -1.6407907692837345, -0.08443306460518352, 0.4284743549851691 ], [ 0.2895842529366112, -0.05849665567067074, -1.2259184956021767 ], [ 3.6816933524488156, 1.243278354228497, -2.025319144681966 ], [ -1.3236354643285748, -0.6025293506139046, -1.0348245999902166 ], [ 2.7115031439949964, -0.675284780321901, -0.3819241372917664 ], [ -1.178133477663086, 0.7889257346945556, -0.5870786701387694 ], [ -1.6492326479582182, -0.8034512814848437, 1.6235597317012787 ], [ -0.20416410027575418, 1.0035104714300431, -0.7209889585984266 ], [ 1.9198026834285533, -1.3052149636895758, 0.9774765932789348 ], [ 0.3296104795471369, 0.3752134065768239, 0.172323848131759 ], [ 0.920790821873423, 0.2448747668072539, -1.0935670092096337 ], [ 0.27430684009466105, -0.7149108047400863, 0.5275208855058037 ], [ -0.2909786403367359, -0.4517101243297465, 0.3065187242187165 ], [ 0.6263934526554941, 1.737011211178553, 0.8914641492336384 ] ]
[]
null
null
null
null
null
null
4.382069
1.878929
null
CO_2240866536083960869746626
2240866536083960869746626061678169384008159684384528722229781417376249803916948398328008249680330544982727000838514282199216988326425983580820578834488178
860459782453088199553050095034093910328780206925349334213090910936087025673539646093531357800868630110916929143270574674145906542460452192267830381027756
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.200978621886, -1.061403263483, -0.105632361921 ], [ 0.620835621886, 0.706735736517, -1.790055361921 ], [ 2.656906621886, -0.572492263483, -1.286965361921 ], [ 1.872219621886, 0.235501736517, -2.181046361921 ], [ -3.275126378114, 1.350128736517, 0.382329638079 ], [ 0.935687621886, -0.574981263483, 0.325925638079 ], [ 0.210369621886, 0.319777736517, -0.481985361921 ], [ -0.696051378114, -1.140165263483, 1.960701638079 ], [ -2.281335378114, 1.106225736517, -1.699540361921 ], [ 1.386060621886, -1.218794263483, 2.633058638079 ], [ 0.463103621886, -0.956724263483, 1.723507638079 ], [ -2.168432378114, 1.074799736517, -0.511638361921 ], [ -0.956805378114, 0.759444736517, 0.157062638079 ], [ 1.093835621886, -1.592445263483, 3.430036638079 ], [ 2.708218621886, -1.850726263483, 0.519313638079 ], [ -0.146839378114, 1.340877736517, -2.408024361921 ], [ 3.516295621886, -1.074248263483, -1.751482361921 ], [ 2.136561621886, 0.400508736517, -3.195253361921 ], [ -4.184901378114, 1.400544736517, -0.263905361921 ], [ -3.301043378114, 0.662602736517, 1.220654638079 ], [ -3.252301378114, 2.334203736517, 0.763565638079 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_310" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1033046796593923758906403
10330467965939237589064033530929219888855700612386015786373776805835625734639581369837588349063388778052046411363485326772394667524584927978499614498288053
2025-04-16T21:14:40
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.804255
[ [ 1.6168120572547926, 2.253098823757538, 0.5162904626589809 ], [ 1.2971890913847575, -2.230943742501507, -0.15583719100942978 ], [ 0.8996514345998049, -0.6673855968320872, -0.5413910634117057 ], [ -2.8203359659201497, 1.1280746144215963, 0.11083732195614994 ], [ -3.224875999453108, -1.426197436212076, -0.12739496724871444 ], [ -0.257940951413114, -0.6645339852318085, -1.1281691602446555 ], [ 0.1145019701112922, -0.3701342523862688, 2.0168896422156215 ], [ 1.841670492834774, -1.7472734516502075, -1.1409237477059793 ], [ -0.3758727255805199, 0.13987362827018665, -0.5490142307901216 ], [ -1.1669113732992802, -0.5407235225852717, -0.8879687357553544 ], [ -1.8406268652819338, 1.5393044209762654, 3.4533975000880828 ], [ 2.9555078610072285, -2.56296167865145, -1.5609183545361758 ], [ -0.8810891270453634, 1.659638520738319, 1.1092487370052928 ], [ 0.19684043893251088, 1.0542127264245058, -0.3148315617558673 ], [ -0.34214444532265625, -2.297330637842361, 1.0265635520844474 ], [ -0.07524211953106517, 1.595936378178691, -0.6608700586624235 ], [ -0.6374878444590234, -0.11476014878921799, -0.16578605051619097 ], [ 1.736824192871063, 1.3908724958146648, -1.4760375622052855 ], [ 0.15729319608833886, 0.5867284514551208, 1.3367561254732987 ], [ 0.385950142563775, -0.28362707543353977, -0.7237958849136695 ], [ 0.42028653976064895, 1.5581314680788654, -0.13704477308600554 ] ]
[]
null
null
null
null
null
null
4.211919
2.138689
null
CO_7971762563961635237954373
7971762563961635237954373319538000282388101471014086924640250001141540347703248604077123321601720575709451468909158718587975002774775601618770600728325805
4842094610689214663283701785920986920079089175792833875296449779955453638675507733379184106453156766991035664453179115153258664875329288579180590966154534
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.508404900445, -1.539903716126, -0.86209562406 ], [ 0.681124900445, 1.005585283874, -1.71404162406 ], [ 2.376393900445, -0.740405716126, -1.60925462406 ], [ 1.952136900445, 0.464975283874, -2.08248362406 ], [ -2.284976099555, 2.686955283874, 0.84970437594 ], [ 0.370414900445, -0.955908716126, -0.30338162406 ], [ -0.092445099555, 0.289792283874, -0.82478362406 ], [ -1.404311099555, -1.346519716126, 1.22993137594 ], [ -0.228597099555, 1.745881283874, 1.60566237594 ], [ 0.539211900445, -2.594217716126, 1.41452737594 ], [ -0.315253099555, -1.710448716126, 0.75172437594 ], [ -1.123494099555, 1.838750283874, 0.81146537594 ], [ -1.225742099555, 0.896773283874, -0.34626762406 ], [ 0.005115900445, -3.271567716126, 1.89741237594 ], [ 2.127560900445, -2.255566716126, -0.40535862406 ], [ 0.181552900445, 1.817339283874, -2.16632262406 ], [ 3.423922900445, -1.058197716126, -1.79764062406 ], [ 2.445717900445, 0.965999283874, -2.84263862406 ], [ -2.299225099555, 3.305184283874, 1.71282537594 ], [ -2.585362099555, 3.314157283874, 0.01056837594 ], [ -3.069547099555, 1.836263283874, 0.96763937594 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_0" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5208413414330911313497283
5208413414330911313497283158292229201732971212250160890439783876912025996171669519217446662822448695256376272022679744556742755078262239675608168194468180
2025-04-16T15:45:08
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.838652
[ [ -0.5121470742122279, 0.694703522814691, -0.06653199923826582 ], [ 1.7669618731260706, -1.2779180362020528, -0.798314255006375 ], [ -1.3032061712973586, -0.17288356029424726, 0.6174374427393852 ], [ -0.975881729292886, 0.392322866876488, 0.8255063409956066 ], [ 1.9763912002637993, -1.4700005542542978, -1.3216948840929459 ], [ 2.1880810988559753, -0.3104951720885592, -1.3033951500447292 ], [ -0.7921034781868459, -0.41725824674101, -0.4538285719095018 ], [ 0.3370044277216451, -0.4747995193194199, -0.3187958756591255 ], [ 0.8346747209699397, 1.4798293036992098, 1.4729666874037874 ], [ 0.9570530556675345, -0.8935025125104087, -0.5114478726671666 ], [ -2.0310472470207683, 0.5209027141718388, 1.9192575092509743 ], [ -0.9949544581556086, 0.48257670938901986, -0.5477504700426862 ], [ 0.15039146112932142, 0.3184829668955426, -0.47022278321758226 ], [ 0.1346917350567445, 0.7829083225606215, -0.13433410334098114 ], [ -0.3151218196022332, 0.2667335188143257, -0.19456509069470931 ], [ -0.4672508379163201, 0.5669827278889819, 0.6096697530179072 ], [ 0.36917498304954616, 0.2915889779427908, -0.2317618694155816 ], [ -0.10362224966034336, -0.2928870607766564, 0.32863523439826925 ], [ 0.8227311492944596, 0.20727533773370396, -0.35997232245865607 ], [ -1.9999886591006923, -0.7392462571655136, -0.09124493932090078 ], [ -0.041831980689752433, 0.04468395061629443, 1.030387219508823 ] ]
[]
null
null
null
null
null
null
2.842541
1.362178
null
CO_1166456550850962794843001
11664565508509627948430011290705276371352364530303647830806173726897797132399964563725353326095147893860890706582539713318358539668307031012620724271549840
12855369693925133114870417502845152275422248564744885533293923013305201655867295791900610155919431700710592864997410931465987693448149558610707385315243801
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.173881739451, -1.008933931508, -0.245911646433 ], [ 0.785187739451, 1.039098068492, -1.602329646433 ], [ 2.748913739451, -0.485922931508, -1.432586646433 ], [ 2.028400739451, 0.507352068492, -2.136118646433 ], [ -2.980392260549, 2.107545068492, 0.517595353567 ], [ 0.918740739451, -0.515834931508, 0.276691353567 ], [ 0.279362739451, 0.553450068492, -0.376410646433 ], [ 1.157366739451, -1.909007931508, 2.188971353567 ], [ -2.504252260549, 0.208084068492, -1.115570646433 ], [ -0.913475260549, -1.160127931508, 1.714143353567 ], [ 0.452480739451, -1.273576931508, 1.443561353567 ], [ -2.129012260549, 1.004224068492, -0.267905646433 ], [ -0.845779260549, 1.106495068492, 0.241110353567 ], [ -1.088949260549, -1.949220931508, 2.277895353567 ], [ 2.689903739451, -1.814231931508, 0.306713353567 ], [ 0.263279739451, 1.660644068492, -2.329373646433 ], [ 3.629931739451, -0.994710931508, -1.815153646433 ], [ 2.386812739451, 0.925439068492, -3.096081646433 ], [ -2.821221260549, 3.148111068492, 0.232118353567 ], [ -4.002705260549, 1.953584068492, 0.338481353567 ], [ -2.692573260549, 1.967245068492, 1.543202353567 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_171" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5208370648461918292488684
5208370648461918292488684107600312607666215599805782881298674865252205266607412161680759826135540505882365743661260035057332288644363819852853338530777714
2025-04-16T22:04:30
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.30874
[ [ -0.4772532518100522, 1.1398847734100754, -0.06487422322058439 ], [ 0.4310752228307905, 1.2668324962341733, -2.5121958538117597 ], [ 0.8755719401852153, -2.070653613031714, 0.13239548873539578 ], [ -1.25526408491943, 0.2219903819271636, 1.4722550644294154 ], [ -0.14841478618941356, -0.7116191116434492, -1.2034027117027983 ], [ 2.205332149677525, -1.7093216732057432, -1.3081892043241912 ], [ 0.5432174033429145, -0.6097902710979002, 0.422377651460109 ], [ -2.2998685227928126, 0.7271328213140846, -1.046250428127306 ], [ 1.1432081234739546, 2.0859950385265384, 4.784593043863501 ], [ 0.7151223721227629, 0.24721459178004984, 1.7894710209236135 ], [ 1.9435648913634296, -0.8176216950796104, 1.3679168406973214 ], [ -0.22733207365255226, -1.9403570926063367, -2.5582083492601613 ], [ -2.724969174984914, -0.5942427741324183, 0.1135504475696546 ], [ -1.0362348599646536, -0.03131023887277532, -1.1571350306003556 ], [ -0.5594495605283416, 1.0827033824541081, -0.07607699780138742 ], [ 0.5708901275247945, -0.5985444325132634, -0.07564071534466808 ], [ -0.18233753093193095, 0.13180918550552786, 0.26112064095668525 ], [ 0.021071707647479808, 0.7606492109094003, -0.5869073968099684 ], [ -0.3123539870275002, -0.22537478455957943, -0.12442233823442901 ], [ 0.2619356120006589, 0.29365182528939776, -0.8260788033143291 ], [ 0.5124882824778286, 1.3509719791866808, 1.1957018536079664 ] ]
[]
null
null
null
null
null
null
5.343279
1.915976
null
CO_5551522251133569833267120
555152225113356983326712015562095301991919883066154595663679187218621765853306066718702019343305856284859355754983885346567808850780545213570494239214793
1846826793771577867107146143639259700027070637959310701383931641017237357360908763532327932861893423266637562354310574535887837862969840744551744249985739
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.712460722108, -1.315175134751, -0.451554487305 ], [ 0.731275722108, 1.018340865249, -1.619998487305 ], [ 2.169839722108, -0.848242134751, -1.703111487305 ], [ 1.716979722108, 0.294183865249, -2.335046487305 ], [ -2.958493277892, 1.175263865249, 0.889010512695 ], [ 0.718081722108, -0.510560134751, 0.254799512695 ], [ 0.253268722108, 0.636622865249, -0.395312487305 ], [ 1.589435722108, -1.270192134751, 2.312232512695 ], [ -2.253530277892, 0.580870865249, -1.471054487305 ], [ -0.662650277892, -1.206627134751, 2.105798512695 ], [ 0.577301722108, -0.980931134751, 1.641977512695 ], [ -2.018442277892, 1.037478865249, -0.316603487305 ], [ -0.692245277892, 1.452345865249, 0.143720512695 ], [ -0.397788277892, -1.401971134751, 3.059167512695 ], [ 2.140964722108, -2.273569134751, -0.046650487305 ], [ 0.241725722108, 1.945554865249, -2.001517487305 ], [ 2.909801722108, -1.468818134751, -2.244596487305 ], [ 2.087230722108, 0.472435865249, -3.327447487305 ], [ -3.961077277892, 1.459428865249, 0.559206512695 ], [ -2.990726277892, 0.288689865249, 1.575142512695 ], [ -2.544154277892, 1.981997865249, 1.429138512695 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_200" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5217761126060578292075623
5217761126060578292075623503986234786096607750926216371717546955026418218788522206511185438265121366433695849745639761374402075749560445421090726376809481
2025-04-16T17:30:38
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.041172
[ [ -0.9785681974461395, 1.9075854846548057, -0.9988863492609954 ], [ -3.9554046615770915, -0.5974666758347581, 2.350761869955627 ], [ 2.5047928836569895, -3.808807898017845, 1.2922084719343052 ], [ -0.780145113540799, 1.6642813477648477, -0.5974351492379653 ], [ -4.566197264011476, 1.7804455033676096, 3.1236850339878175 ], [ -0.37447591828330645, 0.5895515562554893, -0.07237877982402781 ], [ 0.5847602524499955, 1.1272720188149215, -0.6808764286968448 ], [ -0.9885204969981657, 0.26540736402307813, 0.18510807184277836 ], [ -0.4947663082011937, -0.09724801881508911, -0.8812120458034742 ], [ 1.035826540831731, -4.276998458323532, 1.4170453517326207 ], [ -0.6965185105400087, 3.3841048069998405, -0.5505305965538362 ], [ 3.0879072450826635, -2.0778158664523416, -0.9216854026038204 ], [ 0.5845796027200837, 0.05634814337078661, -1.0546948837396393 ], [ 0.2861388088354383, 1.1052940048482656, -0.49424260800887043 ], [ 1.2343228379938478, -1.9800840714561678, 0.08072630835974386 ], [ 0.41676678445368415, 0.4717378957386165, 0.40849484200066166 ], [ -0.11663363927788234, 0.1027695600614358, 0.2188505459936852 ], [ 1.2577972562324635, 0.2968648035645983, -1.5225934640437455 ], [ 1.2295567481173417, -1.0045287557625189, 0.23173998525390704 ], [ -0.019232397261065726, 1.1587213410561978, -1.6588398080359426 ], [ 0.7480135466600731, -0.06743408616660387, 0.12475503485074466 ] ]
[]
null
null
null
null
null
null
5.811846
2.277804
null
CO_4334370213051028473359479
4334370213051028473359479827158288159075112180458395343578585186067439035427672854813470516265832214919811696932864613716469224644831334750669378444616069
11800568903054222046304158994185671371879608187949397428163443257155575842656241079692879615186113048280187088183246532787710072445350018291199161179318335
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.905520953769, -1.156228761095, -0.457556778969 ], [ 1.150726953769, 1.344928238905, -1.443847778969 ], [ 2.559925953769, -0.517029761095, -1.531881778969 ], [ 2.292013953769, 0.747210238905, -1.883942778969 ], [ -2.996130046231, 1.501546238905, 0.589957221031 ], [ 0.784985953769, -0.558578761095, 0.115365221031 ], [ 0.345440953769, 0.681309238905, -0.425225778969 ], [ 0.630613953769, -2.287391761095, 1.805265221031 ], [ -2.099221046231, -0.231763761095, -0.691898778969 ], [ -0.825061046231, -0.377678761095, 1.804948221031 ], [ 0.203811953769, -1.277150761095, 1.313683221031 ], [ -1.998932046231, 0.835753238905, -0.150746778969 ], [ -0.761462046231, 1.408000238905, 0.071751221031 ], [ -1.248814046231, -0.983060761095, 2.480135221031 ], [ 2.115874953769, -2.041213761095, 0.059299221031 ], [ 0.675664953769, 2.186032238905, -1.957767778969 ], [ 3.429451953769, -1.022822761095, -1.987081778969 ], [ 2.878276953769, 1.371199238905, -2.495035778969 ], [ -4.028182046231, 1.640685238905, 0.111308221031 ], [ -3.109713046231, 0.866849238905, 1.573291221031 ], [ -2.798069046231, 2.539336238905, 0.890724221031 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_485" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5249454899538246134520021
5249454899538246134520021360661348578070200329273408666073800585555345943770871296807168726772752587795341051935530973314611491905497043940512745738851051
2025-04-16T21:21:56
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.240893
[ [ 0.5054439050397913, -1.9642907934495748, -0.2073794829803279 ], [ 0.5924324845254606, 0.14044042576559562, 0.8324067316015765 ], [ 2.3392329758672536, 0.21130696954520037, -0.3121693507444087 ], [ 1.880358656330761, 0.94029406060958, -2.8887119371265895 ], [ -0.7192319136649413, 3.2795746968000583, 2.603667778514285 ], [ -1.8889197096057604, 1.1316216543239952, 0.8149152156399052 ], [ -0.5221802714827743, 0.15419972766691786, 0.5660154993205053 ], [ 1.4068120463771931, -1.6463753576085043, 1.508438654831009 ], [ 0.6377478124558318, 0.6336487573913326, -0.1274603971737193 ], [ 1.9200142896089634, 1.624960149805007, -0.33125455530180486 ], [ -2.553637537592207, 0.08925650569855145, -1.713684765400228 ], [ 2.4544273633739015, -1.803349881497026, -1.4915152187955882 ], [ -2.136886029050475, 0.34809090500072765, 0.7528616091311594 ], [ -1.1334772335864483, -0.21887695437785198, 0.059170524581239 ], [ -0.3044167197191864, 0.35520003188813704, 0.4144724960028065 ], [ -0.3134963500921252, -1.0327205204563477, -0.6129101844401306 ], [ -0.6842801312560345, -0.05370898661839084, -0.0865105332361079 ], [ -0.13505181873553018, 0.010936603783049765, 1.1947306915183544 ], [ -1.8517190980836054, -1.1858004652150498, -0.5336646462169042 ], [ 0.06020992051304665, -0.19634499209607745, -0.6380312307565408 ], [ 0.44661735929074864, -0.8180625369079868, 0.19661310082592048 ] ]
[]
null
null
null
null
null
null
4.248763
1.906693
null
CO_5917871075015099369195840
5917871075015099369195840672302266687271053746038048926931882756351325591849043399339223676645485741869510642262784102035758273147250817221646325518455900
11858026213130596466168439016165037445294360480008942909661860444409548634698135639301041234046022352953245449368465645188463195842951608466227397982035927
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.944696426935, -1.338171526387, -0.315243971935 ], [ 1.543024426935, 1.507888473613, -0.507480971935 ], [ 2.860534426935, -0.507694526387, -0.902162971935 ], [ 2.696051426935, 0.869222473613, -0.909200971935 ], [ -2.809760573065, 1.541108473613, 0.804627028065 ], [ 0.785484426935, -0.781753526387, 0.148421028065 ], [ 0.594560426935, 0.638962473613, -0.003165971935 ], [ -1.514971573065, -1.060149526387, 0.376659028065 ], [ -1.880451573065, 1.092965473613, -1.270134971935 ], [ -0.285758573065, -2.806491526387, 1.163076028065 ], [ -0.402027573065, -1.539918526387, 0.654069028065 ], [ -1.722387573065, 1.329558473613, -0.102487971935 ], [ -0.458256573065, 1.313454473613, 0.533632028065 ], [ -1.176122573065, -3.110860526387, 1.290417028065 ], [ 2.131991426935, -2.427664526387, -0.353756971935 ], [ 1.479175426935, 2.617350473613, -0.351175971935 ], [ 3.848337426935, -0.885494526387, -1.243800971935 ], [ 3.410187426935, 1.400735473613, -1.597743971935 ], [ -3.666370573065, 1.261620473613, 0.271486028065 ], [ -2.715954573065, 1.180747473613, 1.849982028065 ], [ -2.985937573065, 2.668087473613, 0.872697028065 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_397" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5254915715356942812215124
5254915715356942812215124437118095733869421688452274903013986430066355609550853945329347605885287074999873431540679948423471762046579961224426502551122274
2025-04-17T18:26:41
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.38033
[ [ 1.4828959434881253, 0.8199623587506883, -0.46855202621021036 ], [ 0.11377009427706801, -0.009895408768671387, -0.7471434088379582 ], [ -0.44371799142646345, -1.118524586340922, -0.9127284690456111 ], [ -3.0206937534692044, 0.7011394953885572, 2.0270270063670126 ], [ -1.2127701426661013, 3.226488481652861, 0.28266277123494216 ], [ -4.318472808993274, 3.7292930483362023, 0.10653175523418679 ], [ 1.46807556370378, -0.9000265270774197, 0.8649471139173504 ], [ 2.71705361218695, -1.7845785460874581, -1.7392535522892645 ], [ 0.5511095056108548, -0.17872304814646658, 0.22665377933800201 ], [ -0.21805449892423165, 0.7203366343311486, -0.1818529564946647 ], [ -0.38130170569870586, 1.9940590129566615, -0.07660360263079755 ], [ 0.9607663038723554, 0.3820661212891235, -0.1473885252047824 ], [ -0.5351932020111789, -0.9837654982781611, -1.0727103583222708 ], [ -0.8100654803458236, -1.2318177534892747, 1.4588070397328778 ], [ 1.0393713465007126, -3.2509498195497644, 0.8775433029754323 ], [ 0.3414265223732391, -0.9373343736844783, 0.6235032206465618 ], [ 0.11095509475225082, 0.07624742868065112, 0.8317860298718731 ], [ 1.5809882869646146, 1.635429847672969, -2.0530765441932433 ], [ -0.5801640518780695, -0.6532831573662171, 0.33403660186212175 ], [ 0.5189607436426232, -1.3900612483731378, -1.1269698448856915 ], [ 0.6350606179377064, -0.8460624620510515, 0.8927806670368628 ] ]
[]
null
null
null
null
null
null
5.706854
2.066451
null
CO_1236446698143984682848440
12364466981439846828484407843666138737232881602363866041791262138672323234982703627126439803181703348074927573918850171520848833570692213196257205287828364
10881174047628119495162875604056013963710545728126992329343291721707241261968926706689975378046537448905168389821002140001385520313575370841475240086003310
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.919336777457, -1.130886333156, -0.305978492584 ], [ 1.273693777457, 1.424355666844, -1.155461492584 ], [ 2.823651777457, -0.480258333156, -1.172527492584 ], [ 2.479471777457, 0.750818666844, -1.636412492584 ], [ -3.096228222543, 1.696176666844, 0.304810507416 ], [ 0.815950777457, -0.580277333156, 0.223275507416 ], [ 0.403098777457, 0.763589666844, -0.282392492584 ], [ -1.055312222543, -0.813829333156, 1.882463507416 ], [ -2.030796222543, 0.124609666844, -1.061680492584 ], [ 0.362744777457, -2.569566333156, 1.306208507416 ], [ -0.105963222543, -1.302641333156, 1.229247507416 ], [ -1.917988222543, 0.966171666844, -0.209372492584 ], [ -0.690574222543, 1.454502666844, 0.268523507416 ], [ 0.001139777457, -2.849713333156, 2.127178507416 ], [ 2.191551777457, -1.991051333156, 0.166082507416 ], [ 0.981261777457, 2.425394666844, -1.589525492584 ], [ 3.601067777457, -1.029742333156, -1.734823492584 ], [ 3.113324777457, 1.209061666844, -2.299517492584 ], [ -3.901131222543, 0.993095666844, 0.430757507416 ], [ -3.045460222543, 2.414385666844, 1.209816507416 ], [ -3.472246222543, 2.375583666844, -0.550755492584 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_433" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1089614602820675026164472
10896146028206750261644729975036924881527623566034777655408101547690921691828299897192724315191034302773245147266212787070378778937099089279545302253502019
2025-04-16T16:29:25
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.905151
[ [ -1.0231261492297747, -1.6062933292736954, 4.274460552252723 ], [ 1.9713540035462627, 0.051146266928638925, -1.163156246090435 ], [ -1.134334406503226, 1.7673548310434306, -2.6307882181084645 ], [ 0.2954608476248239, 0.12071160689520787, -0.6435569163162815 ], [ 0.3686513121995437, 1.7910551387700704, 1.5238387407979221 ], [ -0.03570320344330414, 0.13462165732194156, 0.9171377733558028 ], [ 1.0724237019812533, -3.0299323773147218, 0.5676587786175613 ], [ 0.09979848691182372, -1.539858676538289, 1.2228717006550132 ], [ 0.8461265957219091, 0.19290778816308704, 1.0930124349412207 ], [ 2.3437908580359683, -1.7587265955750515, -0.19022951110277286 ], [ -2.653734862704987, 4.54011128507658, -2.1482624768673997 ], [ -0.6715241953820457, -0.08976918194951532, -1.550215164784492 ], [ -1.8993702178249, -0.33385559097960427, 1.71938601315571 ], [ 0.5572090657768743, 0.1823060896900914, -0.3315141388159896 ], [ -1.5724933992291856, 0.10700342242307177, -0.35075931578124303 ], [ -0.4649485949613299, 0.8905921743020593, -0.8496227425023241 ], [ 1.8023686107832875, -0.3103580249563079, -0.5537924868019184 ], [ -0.456081074881973, 0.4279396774600059, 0.6429561963764193 ], [ 0.5387214642397875, -0.343965763701431, -0.9310353661762882 ], [ 0.7183213872356036, 0.13542249141041743, -1.2583634753595703 ], [ -0.7029102294339332, -1.3284128894016192, 0.6399738689658563 ] ]
[]
null
null
null
null
null
null
5.680665
2.119638
null
CO_1096043654537901746861238
10960436545379017468612386162009017766380341500290639973029000194841298523349869770835792498746063163033648094935872522069744758481547631403229379816715961
5150631109612256458716070480230381163114394739210258185876098104035292832115861420932800374268118626065953699714531970734613950936042056055275267061998996
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.154217901155, -0.973983531642, -0.296842488634 ], [ 0.978138901155, 1.112989468358, -1.560689488634 ], [ 2.872016901155, -0.385332531642, -1.252364488634 ], [ 2.218553901155, 0.608457468358, -2.004782488634 ], [ -2.937013098845, 1.711966468358, 0.855828511366 ], [ 0.844389901155, -0.561459531642, 0.148645511366 ], [ 0.293485901155, 0.649064468358, -0.463601488634 ], [ 0.914854901155, -2.264583531642, 1.892277511366 ], [ -2.528948098845, 0.148279468358, -0.949893488634 ], [ -1.023142098845, -0.841605531642, 1.718277511366 ], [ 0.308822901155, -1.410415531642, 1.364101511366 ], [ -2.098832098845, 0.893887468358, -0.099255488634 ], [ -0.770350098845, 1.416499468358, -0.148977488634 ], [ -1.453816098845, -1.414838531642, 2.390148511366 ], [ 2.794906901155, -1.688213531642, 0.306903511366 ], [ 0.541341901155, 1.961506468358, -2.027220488634 ], [ 3.763435901155, -0.849146531642, -1.551679488634 ], [ 2.692946901155, 0.901050468358, -2.970009488634 ], [ -4.046729098845, 1.686634468358, 0.770299511366 ], [ -2.821569098845, 1.487981468358, 1.969980511366 ], [ -2.563302098845, 2.789515468358, 0.648553511366 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_206" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1035578251057024172901047
10355782510570241729010471227304614992193624052848574677362903588416902144848247847892929689207225581617387437998022913593899973552415310433466208557765961
2025-04-16T16:31:33
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.329621
[ [ -0.3775979955091953, 0.667779747714375, -0.6090729825807607 ], [ 1.3065899307101947, 0.3176517059579896, -1.2318040554359224 ], [ -0.46480249758601005, -0.5638556792136746, 1.8202045317351545 ], [ 0.16681518633302317, -0.8040609101465148, -0.21701519374308612 ], [ 0.03261081853104288, 0.5962689228667218, 1.248401438356644 ], [ 1.7769041894398896, -1.0308178912534753, -1.0239692213166058 ], [ -0.6231842278903555, -1.658136621941774, 1.918104499224973 ], [ -1.3008884769929117, 1.1002667350994146, 1.339859417317211 ], [ 1.1191096682398403, -0.11427879599954488, 0.18785149254734654 ], [ 1.4404845917661662, 0.6006214719543006, -0.6910622639662435 ], [ 0.6788675073729563, 0.7180780228027608, -1.9013455035503808 ], [ -0.1806155259193347, 1.691373694024356, 1.0309684255436051 ], [ -1.0539139273295584, -1.5298136000298397, -2.6596568739762945 ], [ -0.8260218378133657, -1.3159251136451506, 0.9463891374577292 ], [ 0.5162623882863484, -0.07593325413583078, -0.3306265256893507 ], [ -0.05358956114322179, 0.34267189625012917, 0.22897016613440607 ], [ -1.2398983654378488, 0.14600551925014044, 0.6640254000566053 ], [ 0.5853114967969358, 0.6752926144760115, -0.9993773212071552 ], [ 1.0141359793553861, -0.31794549110587306, 1.0183478397747987 ], [ -0.881480852120989, 1.3077458156197836, -0.6913496121909488 ], [ -1.63509848883206, -0.7529887885443055, -0.04784279459454137 ] ]
[]
null
null
null
null
null
null
3.244201
1.661757
null
CO_4837410773198241936184250
4837410773198241936184250419951927979898061969268645489395706376598002452971326515476156901412194341247646261175599303519463732393646885963243121757695685
6963908152122923734555918265243788378745978613710617523740124405069584284934609159150586784849531190792926493785738908802664675578383306729887826558794903
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.766101516882, -1.376277713312, -0.633184044178 ], [ 0.702438516882, 1.008847286688, -1.691152044178 ], [ 2.491537516882, -0.705392713312, -1.714074044178 ], [ 1.935349516882, 0.509455286688, -2.133838044178 ], [ -2.490136483118, 2.287870286688, 0.913062955822 ], [ 0.548007516882, -0.836241713312, -0.100817044178 ], [ 0.079558516882, 0.370865286688, -0.679128044178 ], [ -1.238752483118, -1.169400713312, 1.428998955822 ], [ -0.208872483118, 2.052500286688, 1.379975955822 ], [ -0.094206483118, -2.971166713312, 0.974837955822 ], [ -0.294005483118, -1.641191713312, 0.870498955822 ], [ -1.136786483118, 1.723521286688, 0.692936955822 ], [ -1.118844483118, 0.852233286688, -0.258067044178 ], [ -0.774260483118, -3.068686713312, 1.632169955822 ], [ 2.036031516882, -2.333741713312, -0.179055044178 ], [ 0.242462516882, 1.847386286688, -2.207696044178 ], [ 3.483569516882, -1.047760713312, -2.144149044178 ], [ 2.445014516882, 1.047569286688, -2.895036044178 ], [ -3.246409483118, 2.347593286688, 0.063327955822 ], [ -2.737012483118, 1.557359286688, 1.761689955822 ], [ -2.111704483118, 3.291379286688, 1.303929955822 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_323" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5301773775761255843247395
5301773775761255843247395793647124357894885551549583474830572866671708000022559648401118543256301897340869254913307661165871992746654073835090380127127507
2025-04-16T20:48:59
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.802345
[ [ -0.20467242871811664, -0.41551278222607596, 0.8675748180009777 ], [ -0.7263519112557212, -2.3385052960938055, 2.0730258350571558 ], [ 0.8643183457612159, -0.20261471587407823, 0.7871241102832339 ], [ 0.3132419874117184, -1.2856595361425383, 0.5924149597859882 ], [ -2.038111222845269, -0.14080607472977405, 0.3667461107865069 ], [ 0.6890786767157124, 2.102096866953628, -1.2788076408581202 ], [ 0.7239393959985867, -1.1545057249684483, -0.7043396441135734 ], [ 2.146824222222686, -1.6990454511748976, -3.557250974202295 ], [ -0.14250187778256937, -1.337697845712802, -1.0856482543119432 ], [ 0.5262689050236014, -0.3310482165638221, -1.306785640986318 ], [ -1.1629302390787946, 4.201577863840403, 3.2978550984445194 ], [ -0.7593734293510175, 1.172698983236093, 1.1294759906485654 ], [ -0.5508706180210579, 0.7936093784904217, 0.1152553961900613 ], [ -0.37135839678050553, -0.8138970010405508, 0.9092954370211525 ], [ -0.08441501663638494, -0.6613540046798018, -0.5647387439656634 ], [ -0.5474509756211146, 1.402363409425144, -0.3731952107536093 ], [ -1.463238703283827, 0.7707414496402922, -0.37396974509150327 ], [ 0.4220747918650836, 0.08063182687405411, -0.4945973366292276 ], [ 0.8423661234238261, 0.710084056181607, -0.4612390090534743 ], [ 0.6645567547517577, 0.38527198530017426, 1.0889590601300028 ], [ 0.8586056163029199, -1.2384291713005602, -1.0271546164853396 ] ]
[]
null
null
null
null
null
null
5.466398
1.871204
null
CO_6538665574014101100063919
6538665574014101100063919655699135652915503981536126578681870249495278590572040436151599733954113836472989259485012369516139427203757706789341052930209577
2510989635087025598171127191065471949204646026809235946182924254876806539848650484021931092095282196339198488781508835899531148306533577649932100727801992
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.588717787393, -1.492859887225, -0.925668088656 ], [ 0.842140787393, 1.139623112775, -1.406072088656 ], [ 2.325036787393, -0.714282887225, -1.840925088656 ], [ 1.928150787393, 0.638994112775, -2.097430088656 ], [ -2.570022212607, 2.399467112775, 0.682841911344 ], [ 0.361334787393, -1.131946887225, -0.262298088656 ], [ 0.104988787393, 0.290159112775, -0.468021088656 ], [ -1.151271212607, -1.521333887225, 1.657528911344 ], [ -0.238625212607, 2.826855112775, 1.108717911344 ], [ 0.063786787393, -3.248848887225, 0.901422911344 ], [ -0.377794212607, -2.010184887225, 0.759700911344 ], [ -1.084997212607, 2.081321112775, 0.654901911344 ], [ -0.965096212607, 0.789902112775, 0.189462911344 ], [ -0.381926212607, -3.465688887225, 1.716559911344 ], [ 2.098042787393, -2.345814887225, -0.473426088656 ], [ 0.727517787393, 2.182019112775, -1.260800088656 ], [ 3.375905787393, -1.123156887225, -2.034432088656 ], [ 2.522195787393, 1.340317112775, -2.664335088656 ], [ -2.974339212607, 2.895529112775, -0.210943088656 ], [ -3.192211212607, 1.467179112775, 0.532938911344 ], [ -2.932292212607, 3.063669112775, 1.557764911344 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_132" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1091401664731378392770827
10914016647313783927708275197995764319986120254711681294181960982194351114317104512153233098413443108866178615651384225020524182961586815234728302954345441
2025-04-16T20:58:52
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.105009
[ [ -0.2956669699692934, -0.08961297245570299, -0.10038468489970002 ], [ -0.7955602532707805, -1.6158046718375492, 1.9898127147772018 ], [ 0.42283624146158977, -2.1127472556102838, 0.2077604099120037 ], [ -1.1281608969006145, 2.449300734215517, 0.8003981409303716 ], [ 0.26526878512736735, -2.2732149431217525, -1.896605060698251 ], [ -0.7664048186564726, 0.040017140498439734, 1.2065892654067059 ], [ 0.7378030364670471, -0.5096073669006173, -1.5118269878498556 ], [ -2.060605201463059, 2.583725135520012, -2.4116898131615576 ], [ 0.6316544636210836, -1.1054324444833656, 1.8315557855101732 ], [ 0.7080227997975382, 0.12335128096735656, 1.0028193239269716 ], [ 1.0606382485948571, -3.4655484531575134, 1.9994290346055916 ], [ -1.880950470940321, -0.7442028878719554, -1.7216735959258327 ], [ 0.27276237981434337, 2.3163636220882373, 0.08106958014889895 ], [ 0.9182332085771071, 1.2075778952982448, -1.8124465762786162 ], [ 0.6652773359343168, -0.1329963507107377, 0.2036432994275387 ], [ -0.5711344575320454, 0.683605403760146, -1.2415256326430497 ], [ 0.40158661143373753, 0.5319485270974329, -0.05693418791504144 ], [ 0.47724990241263276, -0.5448383778187784, -0.31650767474662406 ], [ 1.1238054835153197, 2.3726018616064937, 2.4387086017641484 ], [ -0.3501292978767944, -0.3382542730458722, 0.44129689062457533 ], [ 0.1634738701608892, 0.6237683959108618, -1.133488832915695 ] ]
[]
null
null
null
null
null
null
4.139166
2.020707
null
CO_1221179360481874557000243
12211793604818745570002430241755831500178567795403515678628475872658131583759553400532190618954152928989136507406443608416098959302099489320922180433649019
359206649839467905379575847953294730358431589533639088262296658688918567420413065526537752908654912209038521879265309516228140480037337925982436185954482
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.255181381736, -0.703184189269, -0.050283298936 ], [ 0.593171381736, 0.706023810731, -1.729344298936 ], [ 2.756887381736, -0.176673189269, -1.252555298936 ], [ 1.877202381736, 0.352419810731, -2.186889298936 ], [ -3.088674618264, 1.672131810731, 0.731799701064 ], [ 0.903837381736, -0.606673189269, 0.312105701064 ], [ 0.051747381736, 0.164785810731, -0.495350298936 ], [ 1.276894381736, -1.995779189269, 2.334142701064 ], [ -1.848131618264, 2.171751810731, -1.276344298936 ], [ -0.884846618264, -1.661939189269, 1.705354701064 ], [ 0.470136381736, -1.387097189269, 1.566920701064 ], [ -1.957600618264, 1.427431810731, -0.307436298936 ], [ -1.301714618264, 0.182252810731, -0.150456298936 ], [ -1.018648618264, -2.230768189269, 2.544038701064 ], [ 2.843624381736, -1.305806189269, 0.623667701064 ], [ -0.108813618264, 1.294646810731, -2.253507298936 ], [ 3.738701381736, -0.553696189269, -1.543140298936 ], [ 2.154499381736, 0.870508810731, -3.107093298936 ], [ -2.572867618264, 2.309218810731, 1.349120701064 ], [ -3.831404618264, 2.250019810731, 0.160049701064 ], [ -3.419671618264, 0.801796810731, 1.376051701064 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_119" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1093773770059144939128755
10937737700591449391287557886362984140174955350855719223700549703378772927603232805909744536571032890741356837918705733595810053807631933575960082487592111
2025-04-16T18:33:20
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.750438
[ [ 1.4550720202651306, -3.654529870022502, 1.153767848697941 ], [ -1.15637786226542, 0.08916872475484013, 0.527521050151891 ], [ 1.9039300692721841, 2.173131018116586, -3.1423406764146953 ], [ 1.0767716513578476, -2.8999549941476683, -0.01534027060817682 ], [ -2.1776462516480053, 2.02805349833926, -0.32412341640016507 ], [ -2.4420533242712468, -0.04753813848635508, 0.4882806244732649 ], [ 1.1865746366017689, 1.5423399348380937, 0.8831263334827564 ], [ 0.05268785653914574, 5.273280749334975, -1.255931822046837 ], [ -2.0149385718537873, 1.5126309567921938, 4.0963362252196385 ], [ -0.4871038140391505, 0.2822169533322792, 0.2202910668863636 ], [ 0.8341935216238447, -5.5617119118238625, 1.0640421378454472 ], [ 3.9365840337717226, -2.0220758647380612, -3.687237069173591 ], [ -1.971156960787668, -0.046987640596827224, -1.6721317973400813 ], [ 0.0014997236076046024, 0.052502360797120826, 0.43839089287638977 ], [ -0.9151373284292185, 1.4403064474938425, 0.26724071128069204 ], [ 0.30677484718396036, -0.740260505355659, 0.16088864559767424 ], [ -1.416614349359702, 0.7103427392295935, 0.6384065128032844 ], [ -0.3848311134613662, 1.3478556099497752, -0.0968724976614952 ], [ 0.8641680016055096, 0.7330274088321636, -0.6173599193926692 ], [ -0.38195579914093913, -0.9860697823516439, -0.018719880106364363 ], [ 1.7295590134277856, -1.2257276940311257, 0.8917652995203256 ] ]
[]
null
null
null
null
null
null
5.760313
2.667059
null
CO_7458870664013863285199811
7458870664013863285199811970682320052264692568120156919887249163409591431668356192806918741534891227359473768787884240168678284432907529978797490903186140
7154484419508019013311063585613305279525260186625061153074849983063993729961194767203787224295836063700780813632717551506592520013355527707520452760860894
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.082562689287, -1.025309134502, -0.259547162402 ], [ 0.847127689287, 1.198562865498, -1.518468162402 ], [ 2.515342689287, -0.614481134502, -1.456116162402 ], [ 1.964548689287, 0.597111865498, -2.068640162402 ], [ -3.242949310713, 1.229563865498, 0.508354837598 ], [ 0.980958689287, -0.442769134502, 0.320631837598 ], [ 0.269470689287, 0.554391865498, -0.360202162402 ], [ 0.326378689287, -2.411709134502, 1.674728837598 ], [ -1.941759310713, 0.516157865498, -1.559628162402 ], [ -0.157727310713, -0.332950134502, 2.423241837598 ], [ 0.335154689287, -1.122755134502, 1.484494837598 ], [ -2.083066310713, 0.915313865498, -0.371083162402 ], [ -0.822090310713, 1.080154865498, 0.359461837598 ], [ -0.576285310713, -0.981243134502, 3.010773837598 ], [ 2.566631689287, -1.997795134502, 0.100357837598 ], [ 0.355867689287, 2.107256865498, -1.940052162402 ], [ 3.420169689287, -1.117449134502, -1.956342162402 ], [ 2.427714689287, 0.686803865498, -3.056814162402 ], [ -3.680134310713, 0.373993865498, 1.114501837598 ], [ -2.880928310713, 2.087239865498, 1.149760837598 ], [ -4.133299310713, 1.710884865498, -0.112189162402 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_445" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1094040087149078591927792
10940400871490785919277926637043687806835829009484443948631453142592592627653308004188956823419075011469601230932544869144206132534170726816398499167336391
2025-04-16T17:45:46
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.327919
[ [ 1.7071135905120731, -0.2083528544317458, 0.6849217983357264 ], [ 1.3340597636505678, -1.0368840499947067, 0.6270878278699348 ], [ -1.0751736358683321, 1.730596705292848, 0.3387167258076374 ], [ -1.1482365211823833, 0.23711782301986525, 1.4651885062200132 ], [ 0.3097496143367659, 0.6799779115162402, 0.3566753340675213 ], [ -0.2881268694860354, 0.1944243184701594, -1.8757661621977695 ], [ -0.46196705229196167, 0.4400219438590166, -1.4808160320925718 ], [ -0.5441881373217984, 0.18081463816244345, 0.5864178879737478 ], [ -1.1508086819189345, 1.3199355404345137, 0.4882200922050261 ], [ -2.144260460904696, 1.7841757420342266, 1.0240154856935597 ], [ 1.3922073236638508, -2.899837427261981, -0.7224951963134981 ], [ -0.12298617321815679, -1.9134467042014642, 0.09345229708860683 ], [ 1.185817019241294, 0.9223737291289614, 0.8578403345731984 ], [ 0.9805803781362391, 0.19146790699557875, -0.21380670649389863 ], [ -0.27213304110082254, 0.47065503698322486, -1.1835453993335805 ], [ -0.3721670591649484, -0.3171609681341062, -0.08045083228143578 ], [ -0.45248225290217603, -0.579179561058332, 0.7528523373039727 ], [ 0.1395357354861157, -0.10186702051041964, -0.525037379097889 ], [ 0.29103314205557373, -0.8928947828289341, -1.1139510667479444 ], [ -0.5202856779251046, -0.17614055802438314, -1.6087081520944646 ], [ 1.2127189960487104, -0.02579736986214026, 1.5291882994113788 ] ]
[]
null
null
null
null
null
null
3.296862
1.620612
null
CO_8584611513763254966681897
8584611513763254966681897783022850807714264142323361509033708171020943223776586184766663984511871768336646258582994508997727378875364780491785841029815464
12005137130873786949125621094928953128931488060363159416703788843481935822182751823191329884758371192282429511141740870214844203786095510935311446330487299
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.975834417062, -1.029103839472, -0.18779925085 ], [ 1.071405417062, 1.262549160528, -1.55062725085 ], [ 2.670513417062, -0.663322839472, -1.38634025085 ], [ 2.225312417062, 0.543289160528, -2.01981625085 ], [ -3.223832582938, 1.436539160528, 0.27645574915 ], [ 0.918089417062, -0.261380839472, 0.38738474915 ], [ 0.388096417062, 0.796280160528, -0.38664425085 ], [ -0.712176582938, -0.282603839472, 2.16440074915 ], [ -1.891051582938, -0.503864839472, -0.66797725085 ], [ 0.440909417062, -2.225525839472, 1.55759174915 ], [ 0.115056417062, -0.819863839472, 1.49639974915 ], [ -1.988056582938, 0.642078160528, -0.25099425085 ], [ -0.870845582938, 1.410595160528, -0.16791525085 ], [ -0.345646582938, -2.589219839472, 2.04059974915 ], [ 2.355108417062, -1.830814839472, 0.50843974915 ], [ 0.817311417062, 2.229448160528, -2.00273425085 ], [ 3.584269417062, -1.078889839472, -1.85065025085 ], [ 2.810222417062, 1.006248160528, -2.80656525085 ], [ -3.782625582938, 0.997088160528, 1.14853374915 ], [ -2.790249582938, 2.303148160528, 0.88354874915 ], [ -3.952009582938, 1.671272160528, -0.59936325085 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_117" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5353979569027640526624538
5353979569027640526624538721384818807182127854026806186063528776675355259244363135858868299849424987963414117305827140600586763667787297119787593161257431
2025-04-16T19:56:37
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.518785
[ [ 0.4984506953394582, -1.8227531491047522, -0.9138961775402187 ], [ -1.0542315531221529, -0.7043695461403007, 0.02434272516920221 ], [ 0.5390596182274082, -1.125455370753736, 0.2964082081243907 ], [ -0.219505323508647, 3.5683327261275415, -1.9565643831407327 ], [ 0.6582997932575433, 0.03820726733722276, -1.6577041662739473 ], [ 0.23901479808802517, 0.24100405709925898, 0.6082198410272859 ], [ -1.531231304793963, 2.6787688103005016, 0.13737183807544343 ], [ 0.12362783706045816, 0.5411147870731441, -0.04502325537955958 ], [ 0.31132122370316223, 1.5213369721346273, 0.3349298593598281 ], [ 1.5806705085506254, 0.40395622507207773, -1.4190752361454935 ], [ -1.9591045286350786, -1.2169761287032168, 1.2915525989882206 ], [ -0.2898596822521104, -1.4411486529274615, -0.02384723573239352 ], [ 0.0580627583729672, -1.3484538236098227, 0.7129418705828305 ], [ -0.25334463321475525, -0.5039095739900487, 0.4516302682394213 ], [ -0.30307148391265815, 1.2769547301577049, 0.622862373405843 ], [ 1.7517278421207307, -0.027949200778215128, -0.48583740924158386 ], [ 0.5332418472185501, -0.014384482529573302, -0.252879321499553 ], [ -0.07224735584015658, -1.5746768253445862, 0.9274596651567877 ], [ -0.1732329495294373, 0.12040956498092403, 0.3131959330561825 ], [ -0.16205294107699014, -0.12927087670951123, 1.0001838864090864 ], [ -0.27559516584747706, -0.48073750969164913, 0.03372811746173242 ] ]
[]
null
null
null
null
null
null
4.075454
1.552807
null
CO_4749237167339861634367069
4749237167339861634367069713544788471622984204446907522880718631631644352454764896661154453997276624118904263360734393371173057893231352441564567841695904
7793380130950271790042967199320592969107228571618943254174094948503151865360230952844379003413828859235186873077291390964922908108485938571586389786214839
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.154886016843, -0.948525409244, -0.216369770974 ], [ 0.998615016843, 1.206716590756, -1.522940770974 ], [ 2.882752016843, -0.209189409244, -1.151470770974 ], [ 2.294055016843, 0.810959590756, -1.856741770974 ], [ -2.897017983157, 2.015732590756, 0.603276229026 ], [ 0.846975016843, -0.594406409244, 0.135005229026 ], [ 0.332643016843, 0.506709590756, -0.517316770974 ], [ 0.469447016843, -2.570299409244, 1.363933229026 ], [ -2.399689983157, -0.159709409244, -0.459722770974 ], [ -0.828215983157, -0.799125409244, 1.907086229026 ], [ 0.199376016843, -1.399967409244, 1.174914229026 ], [ -2.046108983157, 0.947936590756, -0.084238770974 ], [ -0.754332983157, 1.387063590756, -0.150381770974 ], [ -1.287615983157, -1.549463409244, 2.285037229026 ], [ 2.539400016843, -1.988590409244, 0.000916229026 ], [ 0.250443016843, 1.952930590756, -1.900342770974 ], [ 3.884964016843, -0.548553409244, -1.366073770974 ], [ 2.782521016843, 1.525057590756, -2.615151770974 ], [ -3.945018983157, 1.810124590756, 0.360430229026 ], [ -2.647662983157, 1.949446590756, 1.648638229026 ], [ -2.576503983157, 3.031312590756, 0.266365229026 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_73" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1095074688347213660927226
1095074688347213660927226142284230060408259253251551273876833186883025526180488354335164326170018706384369131099741229418101953985384487984662088466787981
2025-04-16T16:08:05
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.85532
[ [ 0.6814599667557824, -2.59101925100443, 0.9735136246022942 ], [ -1.0010459736321913, -0.5425107903073756, 0.48948302622748546 ], [ 2.1508625310919838, -1.9266413402196434, -0.18924043162040052 ], [ 0.7560157948164663, 3.4804273695182357, -0.5275204724516562 ], [ -3.018712173935228, -3.677507021632892, -3.4293416446729097 ], [ -0.08035369215151225, -1.9451968742615944, -0.7835622538747474 ], [ -0.9705207715566129, 2.917057517419256, -0.2115654884608775 ], [ -1.8227376741683017, -0.9637568940103219, 1.3039909917523853 ], [ 0.4686181095809179, 2.500850703659514, 3.465112206672142 ], [ -1.5467709212536171, 0.6585045026464325, 2.021426230307337 ], [ 1.3516055105179985, 1.4914146570685733, -0.8356103174427427 ], [ 2.8273890556249937, -2.7817333344375808, -2.340303760471335 ], [ -1.0238440709458736, -1.6336200862285681, -1.6277509982522043 ], [ 1.7620572349809234, 0.9346491774789678, -1.9349275062163485 ], [ -0.24066944634334975, -0.1439379879681845, -0.09852828523297945 ], [ 0.5618161158804711, -0.16321712185898843, -0.2743054813531002 ], [ -0.8160222657095584, 0.41328283613138267, 0.16377311468419317 ], [ -1.6502680076449223, -0.6256263130557005, 0.30172678988644636 ], [ 1.1681215522700659, -0.5085261445857812, 4.115684260427149 ], [ 0.059551424945506255, 5.188101457499329, -0.8574799139967815 ], [ 0.383447701184377, -0.0809950610285337, 0.2754263095380363 ] ]
[]
null
null
null
null
null
null
5.864901
2.704425
null
CO_9190926056355087559135459
9190926056355087559135459782317443758647758831843865104508242224527533626167487555516306371609202659732733015934637042939598504726679770795654069887041807
4983803117171644018611286105663406821100345669781319629085050786952510690810987970850756634352255054038394981478452303788289746749197452025111703001617495
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.98562402873, -1.079182471165, -0.121319020924 ], [ 1.43098802873, 1.399676528835, -1.005674020924 ], [ 2.89758102873, -0.438223471165, -0.919668020924 ], [ 2.62090202873, 0.778829528835, -1.446719020924 ], [ -2.84093197127, 1.771102528835, 0.687838979076 ], [ 0.75884902873, -0.597553471165, 0.294512979076 ], [ 0.51338102873, 0.683760528835, -0.171864020924 ], [ -1.13285097127, -0.867765471165, 1.525328979076 ], [ -2.04808297127, 0.425608528835, -1.247010020924 ], [ -0.17833297127, -2.871527471165, 0.879256979076 ], [ -0.27774597127, -1.502438471165, 0.975512979076 ], [ -1.89472497127, 1.131989528835, -0.228073020924 ], [ -0.57017097127, 1.493708528835, 0.295549979076 ], [ -0.88575297127, -3.212425471165, 1.564535979076 ], [ 2.30425002873, -2.054672471165, 0.267468979076 ], [ 1.06198602873, 2.412864528835, -1.226442020924 ], [ 3.87389502873, -0.947854471165, -1.137658020924 ], [ 3.48171202873, 1.339653528835, -1.964334020924 ], [ -2.61880897127, 1.638810528835, 1.655822979076 ], [ -2.82960397127, 2.717074528835, 0.382728979076 ], [ -3.86778897127, 1.415486528835, 0.440811979076 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_376" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1095582348951694869016258
10955823489516948690162589226796027450674856060335316006524220425384562031460555963258792473900263371968377093613740301948489638243060238661944317524713176
2025-04-16T16:28:43
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.495206
[ [ -0.9096444637162591, 0.8779313169871684, 1.3129712099406357 ], [ -1.56650938507706, 2.7578759237910058, 0.2840482747334834 ], [ 0.4695073277502896, -0.8711529555671714, -0.4935114576658614 ], [ 1.0755509233705827, 1.2522753580472878, -1.2703222088663224 ], [ -0.5294157168342323, -1.0344617648610765, -2.6226909768506563 ], [ 0.6696307687871466, 2.1989910983650645, -3.477589282692079 ], [ -1.6496316548731964, -1.8791300306227698, 0.596708943108942 ], [ -1.8268974368358148, 0.7430206026975213, -0.008309663782825393 ], [ 0.7344693571203653, 0.7581930317486816, 1.4825878917336186 ], [ 1.2006778263277365, -0.369095769151028, -1.6091313110634924 ], [ 1.2745419041592996, -1.619108662416313, 2.9751099663964586 ], [ 0.6733653600413928, -0.15856335259744136, -0.1795965029403621 ], [ -0.11614570557673565, -0.11693948932733947, -0.06894087563118267 ], [ 0.26124592796727525, -0.5469121881609685, 0.23082448300721498 ], [ 0.0012881991849652526, -0.9526395469717425, 0.8711035822357396 ], [ 1.15703787155978, -1.6565448437856873, -0.09400844022277205 ], [ -0.6641796459758756, 0.04573015464446292, 0.14240157186339567 ], [ -0.21664186458223986, -0.2844418494057873, 0.21990885629052748 ], [ -0.21277640654063798, 0.27431898603459504, 0.16820605403700026 ], [ 0.35029738928064885, -0.030674402855507835, 1.3735289651088172 ], [ -0.17577057553738698, 0.6113283835612482, 0.16670092125972047 ] ]
[]
null
null
null
null
null
null
4.168644
1.698752
null
CO_1272387737259133215373085
1272387737259133215373085132033210135298346875792308964266122985435646768268198838474840242819547322237759401837037451324662678461448461661662286717449939
4188981808204778061829402371526936485642254056563001231035730199211991824285420943907167401780093286350184475408224582764934897584050067648965741961323356
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.120957431796, -1.061543001056, -0.302666921781 ], [ 0.923109431796, 1.049182998944, -1.629555921781 ], [ 2.780982431796, -0.424544001056, -1.346821921781 ], [ 2.115927431796, 0.539956998944, -2.086328921781 ], [ -2.927725568204, 1.382371998944, 0.914595078219 ], [ 0.900790431796, -0.533068001056, 0.284139078219 ], [ 0.421259431796, 0.636552998944, -0.405036921781 ], [ 0.714261431796, -2.194255001056, 1.813555078219 ], [ -2.368699568204, 0.270005998944, -1.235607921781 ], [ -0.910434568204, -0.542716001056, 1.963938078219 ], [ 0.175770431796, -1.181284001056, 1.360303078219 ], [ -2.033478568204, 0.875846998944, -0.235628921781 ], [ -0.719093568204, 1.281469998944, 0.080792078219 ], [ -1.235344568204, -1.103482001056, 2.675495078219 ], [ 2.663553431796, -1.880256001056, 0.112890078219 ], [ 0.360545431796, 1.988552998944, -2.004156921781 ], [ 3.794534431796, -0.764936001056, -1.655097921781 ], [ 2.599427431796, 0.999722998944, -2.969674921781 ], [ -2.354297568204, 2.021481998944, 1.583153078219 ], [ -3.761358568204, 1.841190998944, 0.295043078219 ], [ -3.262063568204, 0.430297998944, 1.381422078219 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_388" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1095837697506597576322090
10958376975065975763220903704436846745617253281702502464021213607000831459842168836277136432006503704919973034742491614032386669506088886695709621766439609
2025-04-16T17:48:31
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.912031
[ [ 1.7683583663418063, -1.0059996169674326, 0.8352555479178071 ], [ 0.4566195336665388, -0.19693326337119635, 0.5751060042508427 ], [ 0.8375356532670589, -1.3164307343166497, -0.22887559518275918 ], [ -0.9872742475780325, 1.6779056508471752, -2.3204212396716546 ], [ 1.631639815435953, -1.3205394787331923, -1.2095550260469214 ], [ 1.2671179767223886, -2.6543640533192088, 1.407317770286525 ], [ -2.5703459740619445, 0.9767787406090166, -0.6244671754089278 ], [ -3.0254858389326182, 1.1103044054102786, 3.856709102569569 ], [ -0.5576129308828608, -0.9856238833078044, -0.18039012934192988 ], [ -0.5989288436321735, -1.1617797350756758, 0.5517575693772137 ], [ 2.2672503923092133, -0.7339723909044713, -3.668648864593776 ], [ -1.328225327977765, 2.279750110459065, -0.3472905877180967 ], [ 1.0254634942332757, -0.1827285995813958, 0.31615914322318445 ], [ -0.12438097197663232, 0.7902662994126108, -0.03767314695727544 ], [ -0.1518483715049732, -0.10919611805322485, -0.2833974129081207 ], [ -0.5267804457096608, 1.3144652836273045, -0.9035870703766087 ], [ 0.3776832012108539, 0.5255942018340737, -0.00890491756408053 ], [ 1.0189725718914189, -0.09894562439339152, 0.11558062252839787 ], [ -0.16407169461067178, 1.2928053617450241, 3.1075464757047184 ], [ -0.2844196175550641, -0.06753275507992759, -1.6158350340409382 ], [ -0.3312667405532938, -0.13382380094375096, 0.6636139640041735 ] ]
[]
null
null
null
null
null
null
5.025987
2.002268
null
CO_3964367133705909108916342
3964367133705909108916342389386473522715403131899181812273657499423146417785556383498043758677867772087584336076299873243967132432739409598680211020974142
2496728645294725922795435833396841761472511778416862550784901417754087160475230771900195040385228445408360243876398283116548812022393189980913793448187320
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.606967317295, -1.278721103627, -0.495294298151 ], [ 0.738519317295, 0.948073896373, -1.697382298151 ], [ 2.345069317295, -0.807909103627, -1.551681298151 ], [ 1.895606317295, 0.327960896373, -2.149472298151 ], [ -2.585922682705, 2.318477896373, 1.030303701849 ], [ 0.417270317295, -0.725828103627, -0.058970298151 ], [ 0.034502317295, 0.415055896373, -0.649171298151 ], [ -0.917343682705, -1.376253103627, 1.833278701849 ], [ -0.165364682705, 2.224021896373, 1.120381701849 ], [ 0.146170317295, -2.900579103627, 0.566846701849 ], [ -0.238927682705, -1.642412103627, 0.935285701849 ], [ -1.189933682705, 1.752734896373, 0.666915701849 ], [ -1.262845682705, 0.890522896373, -0.370579298151 ], [ -0.177843682705, -3.587972103627, 1.185795701849 ], [ 2.018314317295, -2.125746103627, 0.054053701849 ], [ 0.339276317295, 1.804813896373, -2.158804298151 ], [ 3.110693317295, -1.482060103627, -1.950418298151 ], [ 2.157160317295, 0.697134896373, -3.146577298151 ], [ -2.238538682705, 3.028530896373, 1.699838701849 ], [ -2.999497682705, 3.001604896373, 0.310938701849 ], [ -3.299887682705, 1.542656896373, 1.277292701849 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_54" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5374995604200132456631166
5374995604200132456631166239061961928063514360022002439906066627863179049869800074700986264314960203151898930674430715708484970610145330960786897846137316
2025-04-16T20:56:38
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.846041
[ [ 1.2238456426123874, -1.282910465465648, 1.8398342733657123 ], [ -0.2796007430275881, -0.24403646488433853, -0.7224488149267922 ], [ 0.09259271799522946, 0.0830335915208011, -0.3743719847024676 ], [ 0.33504272468417506, -0.19835007203697044, 1.1343404674741937 ], [ 0.9598674080159276, -1.4069701932891874, 2.556379507006026 ], [ -3.5268692717521923, 1.2909861610523934, -1.8629673204398232 ], [ 0.8953816146875693, -0.27896097713775414, 2.051298612070444 ], [ -0.6010916996716266, 0.37436958777569157, -0.9777211104915374 ], [ 1.5281480580495324, 2.724876047615916, 1.3204024271820172 ], [ 0.1985572866265153, 1.5323818904521234, -3.665425203334421 ], [ 2.0246742609905977, -1.5004066596330605, 2.859555579640978 ], [ -0.04198854938339797, -0.37030118165781023, 0.08093320722340065 ], [ -1.7126201191055628, -2.3645511614483343, -2.036660219226167 ], [ -1.2017335738697401, -0.26373988359677286, 1.9297729767867449 ], [ 0.4755853829956654, 0.6154943678889718, -0.5089694329814711 ], [ -1.4406605335112572, 1.4874356970093427, -0.24824068107847483 ], [ 0.3663809174768513, -1.0551303023181455, -0.6430203882181408 ], [ 0.39881233844146013, 0.10551969569658236, -0.2609981665992449 ], [ -0.22018482599886527, 0.4037129823766282, -0.719308120664926 ], [ 0.036615271451574886, 0.19869424675900418, -0.8769058237344226 ], [ 0.4892456926010627, 0.14885309347476994, -0.8754797845571755 ] ]
[]
null
null
null
null
null
null
4.192386
1.936116
null
CO_1101856587229804296008664
11018565872298042960086641561812991430851521167435237133288741482092979412575853584310339670289594045806480309025897227688348170157819406582717850654500190
6075469879506003264389824493871056064381855271904914932306475089482921631477441724310968684840588943523730354807233642682539110388667713294924433764737585
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.868717607141, -1.161907896464, -0.39305230332 ], [ 1.076174607141, 1.226230103536, -1.43153730332 ], [ 2.655461607141, -0.563416896464, -1.38081030332 ], [ 2.180813607141, 0.583271103536, -1.99332830332 ], [ -3.327751392859, 1.711895103536, -0.05950330332 ], [ 0.878709607141, -0.473481896464, 0.27545569668 ], [ 0.299730607141, 0.697945103536, -0.41118930332 ], [ -0.710854392859, -0.632179896464, 2.14817869668 ], [ -2.258340392859, -0.293809896464, -0.92386230332 ], [ 1.022130607141, -2.072087896464, 2.07598869668 ], [ 0.205572607141, -1.037928896464, 1.48061169668 ], [ -2.108199392859, 0.796785103536, -0.38199730332 ], [ -0.802406392859, 1.429819103536, 0.10357969668 ], [ 0.658017607141, -2.237241896464, 2.91515869668 ], [ 2.108960607141, -2.133366896464, 0.09562069668 ], [ 0.989840607141, 2.176218103536, -1.88802730332 ], [ 3.691210607141, -0.824387896464, -1.52218330332 ], [ 2.721877607141, 1.103845103536, -2.77207230332 ], [ -3.662887392859, 2.289761103536, -0.90083530332 ], [ -4.098399392859, 1.001453103536, 0.32916869668 ], [ -3.175823392859, 2.326218103536, 0.86505369668 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_477" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1039883041150970527238843
10398830411509705272388432132878793841083558871790584292742194301639495802988594291249305012775558623737115737623138324349394199488742178905514621290802487
2025-04-17T18:26:41
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.384669
[ [ 1.7194586094005662, -0.4841135285787222, 1.793888084156399 ], [ -1.2321863363815175, 2.0497599426674262, -1.6445885385521908 ], [ 0.23594161135495587, 1.059516271792551, -1.8950711473275246 ], [ 1.3705281435302152, -1.2426525207198378, 0.8412139972145056 ], [ -0.5780359655117215, -2.155825038750132, -0.47911707622530475 ], [ -3.1348974138504158, -0.6563618836908839, 1.2299199075027398 ], [ -0.167383505520327, -0.22736563494435655, 0.23990735496617166 ], [ 1.6041952682131482, 1.0459332322954387, 0.3145545034509798 ], [ 1.0710543930008045, -0.5093084197578004, 0.7095479783936667 ], [ -2.862893431101781, -1.510146015383429, -0.49515228119721016 ], [ 1.510617870754008, 0.2680648692079907, 1.8667052649455604 ], [ 0.19665742465003194, 0.5139796831317073, 0.9237316472599881 ], [ -0.5894048472640019, -0.09771754950995087, -1.8374144391673317 ], [ 0.6617032080457315, 0.47092078840612217, -0.8332966816342582 ], [ -0.4366880853748747, -0.11938948850322331, -0.6465767614073675 ], [ 1.5394083499321927, -0.8291025090074248, 0.11584301031956541 ], [ -1.8051984899697164, 0.6645846917651219, -0.12801466280770638 ], [ -0.020482738373597355, 0.04294665910583112, -0.5882497718644901 ], [ 0.47857080358471504, 0.4011242994227905, 0.8366414834839206 ], [ -0.3200917170138652, 0.06657651520091609, 0.030831269494934907 ], [ 0.7591268481009958, 1.2485756357470483, -0.3553031404911831 ] ]
[]
null
null
null
null
null
null
3.430903
1.754991
null
CO_7196427724655449419406355
7196427724655449419406355295213888991659793645541983131179203179582334327077650128369539348773531255945040209854218237772237930253823580063003670489311363
1406115532680839566147980612020035290479113882114588911613553263393953997925672109292243530766503971040442881147236847984430838701946307146759008730469109
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.26720361542, -0.926044693519, -0.072131324666 ], [ 0.51933761542, 0.468634306481, -1.694354324666 ], [ 2.72878661542, -0.632064693519, -1.329652324666 ], [ 1.79989661542, 0.128739306481, -2.157765324666 ], [ -3.20350738458, 1.775738306481, 0.395618675334 ], [ 1.05816761542, -0.468587693519, 0.391409675334 ], [ 0.14736361542, 0.252185306481, -0.385358324666 ], [ -0.57762238458, -1.729053693519, 1.701636675334 ], [ -2.40005638458, 1.055870306481, -1.737812324666 ], [ 1.37145961542, -0.788091693519, 2.708315675334 ], [ 0.44899561542, -1.079386693519, 1.625328675334 ], [ -2.18706138458, 1.133237306481, -0.553107324666 ], [ -1.02514938458, 0.747200306481, 0.225815675334 ], [ 0.93281961542, -1.215118693519, 3.497254675334 ], [ 2.93070761542, -1.388906693519, 0.695709675334 ], [ -0.25953338458, 1.059159306481, -2.280695324666 ], [ 3.80743961542, -0.944887693519, -1.587217324666 ], [ 2.12037161542, 0.450796306481, -3.137758324666 ], [ -2.81374438458, 1.870393306481, 1.390318675334 ], [ -3.51534638458, 2.725501306481, -0.047498324666 ], [ -4.05769938458, 1.007328306481, 0.485180675334 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_401" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5437152844011667908782152
5437152844011667908782152912984032853277152956372337771811539241994766621959448536787804699969783600222926132375855284356008981842946554756076706477012028
2025-04-16T20:51:24
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.105215
[ [ -2.44092912757265, -2.1583385684083023, 4.04959460137918 ], [ 0.2573445209568299, -0.2031268499336339, -0.12976667765843128 ], [ 1.0649872417579644, -1.5088653486041512, -0.36998388114924596 ], [ -1.1128396053032041, 2.638260855564687, -1.0263873194336934 ], [ -1.9834993118849198, 0.7903600573084281, 0.829964169918371 ], [ 1.6063635235557716, -1.0402239450406392, -2.495519942349997 ], [ -1.2896070075290966, 0.21827881014252065, 1.8461236769281986 ], [ 0.0379327113552623, -1.4332543755733536, 0.40301314948256367 ], [ -0.3249636576426047, -3.3903719776324888, -2.906925579498236 ], [ -0.4644394214486339, -2.856077027487317, -0.2869234318076474 ], [ -0.16461931294031382, 5.769229794305553, -0.7958877946239629 ], [ 2.112355591737366, 3.009742444794067, 4.466311367123578 ], [ -0.22886683034642943, -0.5654028699781927, -1.8402281998894554 ], [ 0.4104746270255928, 0.5181558320447165, -0.12647498594931528 ], [ 0.7434662359128994, 1.3139348360787642, -1.1324828998683165 ], [ 1.0491250667512146, -1.3935641390153604, 0.6404541829022469 ], [ -0.11299453578276689, 0.4498531735815428, -0.14341968646239445 ], [ 0.0164599321386611, -0.22512962731348796, -0.018900208868882214 ], [ 0.2224211796229859, -0.4669175048635679, 0.09783570216376353 ], [ 0.09492861936473754, -0.30058499290849855, -0.29724328819412377 ], [ 0.5068995604769226, 0.8340414230928311, -0.7631529542469732 ] ]
[]
null
null
null
null
null
null
5.826195
2.282273
null
CO_7786840053604203206897202
7786840053604203206897202833410011354358074975503913459733262931655048071746807587973605771170741458752966649789248378672624098579792366985679471714966018
11863931220980727730606715501338646663982402968602916875623720920315244626939088411960408176200655259630386185395863474263865033353816277464088934727861785
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.087942568697, -0.996045096505, -0.387600256023 ], [ 0.848894568697, 1.269084903495, -1.456056256023 ], [ 2.720836568697, -0.315505096505, -1.391459256023 ], [ 2.091155568697, 0.769164903495, -1.943515256023 ], [ -3.062350431303, 1.810664903495, 0.087734743977 ], [ 0.899280568697, -0.514812096505, 0.312120743977 ], [ 0.298720568697, 0.594561903495, -0.347979256023 ], [ 0.040950568697, -2.521257096505, 1.520421743977 ], [ -2.323630431303, -0.158721096505, -1.030840256023 ], [ 0.162497568697, -0.393910096505, 2.505868743977 ], [ 0.356878568697, -1.385455096505, 1.501888743977 ], [ -2.117225431303, 0.820139903495, -0.458237256023 ], [ -0.872682431303, 1.148136903495, 0.223812743977 ], [ -0.366713431303, -0.883798096505, 3.179877743977 ], [ 2.337000568697, -2.011815096505, 0.083043743977 ], [ 0.280942568697, 2.166047903495, -1.899656256023 ], [ 3.638068568697, -0.770850096505, -1.794691256023 ], [ 2.563513568697, 1.338473903495, -2.756851256023 ], [ -4.106288431303, 1.447289903495, 0.090837743977 ], [ -2.787203431303, 2.133127903495, 1.111185743977 ], [ -3.165731431303, 2.714174903495, -0.488974256023 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_336" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1042359443313185295132581
10423594433131852951325818723668840580338754064574856101907305454172505656497843300776048758470932131099445030135595356403376839837690872505907553095501498
2025-04-16T17:49:49
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.967175
[ [ 2.6454022353622877, 1.147200318583577, 0.24940059724855027 ], [ -0.9673370204851909, -0.006520603196042854, 0.6675338621507262 ], [ -0.28392310427016704, -1.8763279481099786, -0.6355306582441782 ], [ 0.9210508738377068, -0.4072650624337946, 2.523451150401162 ], [ -1.539276650202012, -0.1543946777651396, 1.7128092645545656 ], [ -2.115360655317327, -1.1650457335629443, 2.1567925461995356 ], [ 1.0257486909587201, 0.0974833516623033, -2.494142650499457 ], [ 0.3397831709278976, 2.7090203177030094, -0.9941388438406689 ], [ 0.6072695804127709, -2.7864497782168476, -1.0381167947847318 ], [ 1.939767269628978, -1.0319531617908582, 0.26535924650369314 ], [ -1.021720797857681, -1.4069777842254438, 0.6019448265796126 ], [ 0.9584996096790239, 2.998868615734725, -0.00801411783619685 ], [ -1.2284419456513924, -0.8913092962717255, 1.8955251733324796 ], [ -0.3684254234309736, 0.5501420965174403, -1.8168363992121395 ], [ -1.3943226843858711, 0.6990563752951033, -1.2348742904608638 ], [ -0.11687427168484403, 0.4020029804462161, -0.37639567988072503 ], [ -0.30424643257128575, 0.1436149109707905, 0.813215090523777 ], [ 0.3401589242510393, 0.20503471826434194, -1.5562778765431122 ], [ 0.6865566498995865, 1.4912820580540835, -0.8956033127397285 ], [ 0.5167619438244895, -0.011981134782633691, -0.3489740813153295 ], [ -0.6410699629771855, -0.705480562876095, 0.5128729480685751 ] ]
[]
null
null
null
null
null
null
3.237875
2.05482
null
CO_2822753864811755410219641
2822753864811755410219641238787988859131559183702160059663511450239839402033950497687698878175242211133340834065623287465350131566404903432683088151814478
2067148971822508806014733243919603061031743821967043765987320091140575492282589264369906056114975514172508383410463772298844207440854544969644711396173149
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.006307667513, -1.138525194958, -0.522558995119 ], [ 0.811739667513, 1.162428805042, -1.558934995119 ], [ 2.530560667513, -0.455501194958, -1.681247995119 ], [ 1.840966667513, 0.620162805042, -2.295352995119 ], [ -3.085190332487, 1.681454805042, 0.364444004881 ], [ 0.996531667513, -0.482438194958, 0.211816004881 ], [ 0.330784667513, 0.626954805042, -0.334278995119 ], [ 0.695560667513, -2.339625194958, 1.876166004881 ], [ -2.305784332487, -0.126022194958, -0.829438995119 ], [ -0.430955332487, -0.398717194958, 2.308764004881 ], [ 0.477264667513, -1.168979194958, 1.532696004881 ], [ -2.030711332487, 0.744833805042, -0.091113995119 ], [ -0.757504332487, 1.334888805042, 0.077022004881 ], [ -0.369510332487, -0.835171194958, 3.221093004881 ], [ 2.679923667513, -1.879635194958, 0.054778004881 ], [ 0.277016667513, 2.049507805042, -1.871759995119 ], [ 3.374300667513, -0.885294194958, -2.276460995119 ], [ 2.336399667513, 1.257002805042, -2.986209995119 ], [ -3.993227332487, 0.985951805042, 0.513756004881 ], [ -2.956701332487, 2.145480805042, 1.364781004881 ], [ -3.108772332487, 2.499531805042, -0.409646995119 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_71" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1042600247119018134562600
10426002471190181345626003475241412862106279326771560002443667427570688700593497263063080540299221803799155025110659520019629068604457503324225174424059443
2025-04-16T20:56:38
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.878602
[ [ 0.9938073706621476, 0.4847039074680215, -1.3885818960226581 ], [ -0.6078442898118738, 2.29338165699419, -2.0016620195619357 ], [ -1.7544515125883242, -0.3557491158971282, -0.29458383223020207 ], [ 1.825795147577524, -1.1287490961816071, 1.4713095768051583 ], [ -1.0501477094781202, 4.227123150168406, 0.7109703479255544 ], [ 1.2452214153070347, 1.3086717111269428, -1.3160215502263992 ], [ -2.2002744182900944, -1.1004212575871342, 2.8531046407144998 ], [ -3.690830618572184, 0.5324309997787054, -1.3299139745257402 ], [ 1.966656809744957, 1.3307552044671036, 0.15463862385506147 ], [ 3.17865386186136, 0.4967979219635587, 0.9906473742638462 ], [ 0.8712716409570663, -0.6634825825179047, 0.2844491899298682 ], [ 0.598133374982452, -4.572269127761232, -2.5815467345541414 ], [ 0.5824726879738872, -0.21038087994677357, -0.5390741062121182 ], [ -0.7278561082119621, -0.5179695768442002, 0.6648004592682357 ], [ -1.0224752447526504, 0.20247782711903445, -0.4549259274883352 ], [ 1.1647769309453415, -1.8383068458906775, 0.4491445250287223 ], [ 0.08842523571672069, 0.25308821271482157, 0.795000528209943 ], [ -0.2546617819044613, 0.5335629731800028, -0.8188293912034155 ], [ -1.010582718255298, -1.0819751410647356, -0.03086396161559073 ], [ 0.33079774799022293, 0.24832521159743648, 0.7166165358406401 ], [ -0.5268878218023583, -0.44201515247569584, 1.6653215915419448 ] ]
[]
null
null
null
null
null
null
5.284675
2.242164
null
CO_3900233434214320504517730
3900233434214320504517730956737545781568252133017865608028672742298587869114674638920738798458565458977418562053914700865158159926791778524970497921044409
10663217403357130684774556674011343121914704283001393962724300714905151313195576383850430326296917681044912339294455269186102568120847373121934625476333298
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.200547408507, -0.948234428654, -0.125063734504 ], [ 0.718978408507, 0.935463571346, -1.698287734504 ], [ 2.671343408507, -0.507954428654, -1.424032734504 ], [ 1.855100408507, 0.341780571346, -2.247061734504 ], [ -2.862580591493, 1.893710571346, 0.643750265496 ], [ 0.914347408507, -0.536961428654, 0.303286265496 ], [ 0.305247408507, 0.507400571346, -0.483590734504 ], [ 1.282475408507, -1.568829428654, 2.377024265496 ], [ -2.602061591493, 0.320727571346, -1.000686734504 ], [ -0.965119591493, -1.459327428654, 1.429799265496 ], [ 0.431062408507, -1.187989428654, 1.544973265496 ], [ -2.079032591493, 1.150380571346, -0.255947734504 ], [ -0.757859591493, 1.224088571346, 0.132076265496 ], [ -1.058982591493, -2.078924428654, 2.154974265496 ], [ 2.901118408507, -1.555526428654, 0.506474265496 ], [ 0.133857408507, 1.843318571346, -2.142505734504 ], [ 3.508768408507, -0.987071428654, -1.967106734504 ], [ 2.296598408507, 0.537764571346, -3.207431734504 ], [ -2.391940591493, 2.933247571346, 0.783040265496 ], [ -3.904321591493, 1.883028571346, 0.258884265496 ], [ -2.670413591493, 1.348211571346, 1.537148265496 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_225" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5514009734598548503924389
551400973459854850392438985867090149312422378623655875589861792188602912845348350078597275152312993659703113349559423805465480110221704389097653114694335
2025-04-16T16:08:27
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.397294
[ [ -0.23488999306972222, 0.37055287505672524, 1.4586115497043393 ], [ -0.3798361555643678, -0.3864685901133191, -1.6575475009200664 ], [ -1.5580962940361853, -0.340783360477423, 1.011761470270028 ], [ 0.9703100571579153, -0.06150579049074012, 0.8608889357458248 ], [ 1.2622012577968602, -1.1189035437884824, 1.0126557941648116 ], [ -1.016543381538671, 0.8209372388928791, 0.7024592848910473 ], [ 0.710183277409689, -0.3850602082043549, -0.19579849345253247 ], [ 1.2217469206035405, -0.775295768998576, 0.06276248902972681 ], [ -0.3961804400442827, 0.9248422698009008, -0.1975168574940661 ], [ 0.7150488796254417, -0.02400565181301259, -1.2442968744818192 ], [ -1.2998112807997857, 1.284633281786891, -0.9071455229681971 ], [ 1.5467319868148721, -1.7849194448451065, 0.10143975993118956 ], [ -2.1421141446571768, 1.3420616223911503, 1.309475170714603 ], [ 0.1669585297399652, -0.07068023647200081, 0.3705085149015171 ], [ -0.375448615733916, 1.1451033364073215, -2.0777701923656093 ], [ 0.6009298609147138, -1.2659146325695751, 0.3456810281924699 ], [ 0.8958442936065357, -0.6475946838163976, -0.3417779391092056 ], [ -0.2854182802739183, 0.289426496519587, 0.3898338140424461 ], [ -0.3910224757082337, 0.01641378502839108, -0.0491851588576889 ], [ 0.02083513928634872, 0.5669553064481875, -0.5532295446669697 ], [ -0.03142914163248273, 0.10020569930834115, -0.4018097274774372 ] ]
[]
null
null
null
null
null
null
2.846842
1.403659
null
CO_1323782018948488459911235
13237820189484884599112352234385230382110204122350798933881986239149534989926684546076987256405157075660635030534942449841604591234281944862404171081548471
1700136059665766801138248131930856590064343598298347562980192447841760743714562242449456118336709191474281127593539207066414858754031448470757451027055537
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.141475595122, -1.207986131273, -0.46460506129 ], [ 0.901434595122, 1.200168868727, -1.47453206129 ], [ 2.610891595122, -0.555052131273, -1.65951206129 ], [ 1.902136595122, 0.541149868727, -2.22975406129 ], [ -2.966932404878, 2.010630868727, 0.57006793871 ], [ 0.941316595122, -0.706795131273, 0.12388293871 ], [ 0.317664595122, 0.483242868727, -0.42056606129 ], [ 1.044838595122, -1.760859131273, 2.37039593871 ], [ -2.417614404878, 0.111318868727, -0.89077906129 ], [ -0.941510404878, -1.021776131273, 1.69280093871 ], [ 0.408147595122, -1.261472131273, 1.49018493871 ], [ -2.085761404878, 1.056264868727, -0.22382106129 ], [ -0.704318404878, 1.172518868727, 0.15977193871 ], [ -1.175301404878, -1.517860131273, 2.48540693871 ], [ 2.637367595122, -1.982962131273, 0.26142193871 ], [ 0.420939595122, 2.177907868727, -1.80197906129 ], [ 3.471385595122, -0.881891131273, -2.19762406129 ], [ 2.305608595122, 0.906351868727, -3.19109206129 ], [ -2.896953404878, 1.513225868727, 1.56446893871 ], [ -2.497792404878, 2.966861868727, 0.79295593871 ], [ -4.013729404878, 2.028909868727, 0.26644693871 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_102" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1047706928582678305813822
10477069285826783058138226985696446188158972013511757080928803811756123939120124089375972789912126454291315200344887182833314493637290485648339870410960692
2025-04-16T16:52:33
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.038383
[ [ 0.6255625170532711, -2.0730868764231403, 0.9523942745144688 ], [ -3.2166921063930554, 2.5872692141047113, 0.8140992413029489 ], [ 1.12372069636629, -6.1390106030203295, 3.146849270298569 ], [ 1.1831805847510912, 3.525826036390118, -3.6660295195380823 ], [ 3.638220557220562, -0.3908852664996605, -1.482002270007156 ], [ -0.9737954709025901, 0.7312379711626249, 0.11467753030291823 ], [ 0.18137770583747026, 0.31097519671235424, -1.1972321225132645 ], [ -0.8215179289953861, -0.17748358518851604, 0.9405166490045873 ], [ 1.1902174700713823, 0.31261842467307605, 0.1212883269913235 ], [ -1.2787081230203914, 0.4646555928588879, 1.6562584808169258 ], [ 1.7392347804736175, 0.07138587704717202, -1.8650430575115937 ], [ -1.0446038479942525, 0.2800238685432477, 2.0392994725359816 ], [ 0.0077237749432397685, -0.9884676638885899, -0.2607937621962128 ], [ 0.6608598904799988, -0.34752828424430804, -1.4525601846530853 ], [ -0.3409373677009349, 1.416962874716636, -0.37550092335311785 ], [ 0.9475420730229676, -1.0458116916006759, 0.5774138360267894 ], [ -0.16137371592606128, 1.0982332135181645, -0.5884532011349717 ], [ -1.2914788993471666, 0.2732809173950956, 0.7410483467380706 ], [ -0.04080520243675484, 0.3231697645073094, 0.2232367845853726 ], [ -1.8863422752088894, -0.23917035033344977, -0.27222265406660806 ], [ -0.24138511203764992, 0.0058053695693585485, -0.16724451834949644 ] ]
[]
null
null
null
null
null
null
6.989482
2.179612
null
CO_7869612273904433513397691
7869612273904433513397691520096276487126557840235656753976723237434425549003077539137132952607442499228930912136495230382977576094677048399272901234450881
7295758345925378735694219131841358026409269136225437278246818871385263810054255042627762191720204058656058534256645279161468005204439559523487824531301610
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.840541773662, -1.215182024429, -0.508418946812 ], [ 1.084635773662, 1.120939975571, -1.525481946812 ], [ 2.588438773662, -0.625285024429, -1.556864946812 ], [ 2.289062773662, 0.591388975571, -1.931941946812 ], [ -3.168194226338, 1.440347975571, 0.831066053188 ], [ 0.780514773662, -0.607593024429, 0.165809053188 ], [ 0.309319773662, 0.595697975571, -0.443330946812 ], [ 0.875814773662, -2.227787024429, 1.889373053188 ], [ -2.560529226338, 0.208905975571, -1.221488946812 ], [ -0.344331226338, -0.308030024429, 2.217988053188 ], [ 0.372744773662, -1.190207024429, 1.535148053188 ], [ -2.157927226338, 0.903545975571, -0.326465946812 ], [ -0.841372226338, 1.337140975571, -0.043152946812 ], [ -0.550108226338, -0.542385024429, 3.168080053188 ], [ 2.156429773662, -2.244883024429, -0.127921946812 ], [ 0.617779773662, 2.052619975571, -1.995359946812 ], [ 3.434452773662, -1.303865024429, -1.809830946812 ], [ 3.001849773662, 1.017875975571, -2.706974946812 ], [ -2.905182226338, 2.479857975571, 1.035479053188 ], [ -4.107261226338, 1.353975975571, 0.364837053188 ], [ -2.994974226338, 0.825770975571, 1.731084053188 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_262" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5548182377501571762657012
5548182377501571762657012231538355598876970175110091539820142407012846963689664262601848716383633349523027685094514018717447140159016057894201953208973840
2025-04-16T20:43:06
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.210879
[ [ -2.6666651261343706, 0.4987461892303854, 0.1420620277877344 ], [ 0.393567436125145, -2.6786069163018404, 1.5957373408074367 ], [ 0.36179420507415205, 1.1534703378406792, -1.5032064282615514 ], [ -0.0674773057723339, 1.6193452594518276, -3.462760680828063 ], [ 1.5556922466460288, -1.9869368273299783, 0.8296381721481938 ], [ 0.6231444159042953, 0.04579069354177227, 1.620081222456311 ], [ 0.6680313186564429, -0.5176179397579196, 0.7687796066741874 ], [ 1.8536667562523312, -0.08082335763623236, -0.41853808427737527 ], [ 1.6188028783486357, 1.1272248007854353, 1.3687782090068086 ], [ -0.6378385753236485, 0.09874443696174108, -0.08738818321716678 ], [ -1.4254017407885156, -0.7563247761740329, -0.9735160455271554 ], [ -0.2847629485428558, -0.08618241433680682, 0.048316562306144825 ], [ -1.1488664380072307, -0.3288818971491294, 0.11253816069296019 ], [ -0.09976156450622632, 1.0935427388611707, -0.536890672542734 ], [ 0.5257459057077705, -0.9762717713706931, 1.2379749735065821 ], [ -0.46510973602775446, 1.6246569337337176, -1.319073587179084 ], [ 0.6676702623631302, -0.4927599104747483, -0.04599145563760698 ], [ -0.05957465083938873, -0.5388687200475084, 2.268865594921202 ], [ -2.3140890787356017, 0.4211819865789203, -1.1523742132537105 ], [ 0.9704221797248052, 0.7686423218229627, -0.9010364072122634 ], [ -0.06899044027892659, -0.008071168024089675, 0.40800388742355986 ] ]
[]
null
null
null
null
null
null
3.82329
1.821121
null
CO_4307106680064073388969380
4307106680064073388969380529328924574894045313350038428303030320542426326088278242736585336238699855671437540448052747598212940986292305051436806361052993
5671104481278181069865390050089244661133254267048381616034575400158424289951675056546791903093767420424071443895561088921043047314987094293922627320336496
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.139450120714, -1.128398633226, -0.360062086714 ], [ 0.886353120714, 1.151858366774, -1.573205086714 ], [ 2.580514120714, -0.635549633226, -1.547268086714 ], [ 2.012033120714, 0.515161366774, -2.100136086714 ], [ -2.951273879286, 2.029011366774, 0.588426913286 ], [ 0.899315120714, -0.602603633226, 0.160537913286 ], [ 0.266594120714, 0.507552366774, -0.484802086714 ], [ 1.179795120714, -1.961690633226, 2.209804913286 ], [ -2.670033879286, 0.246799366774, -1.104301086714 ], [ -0.737565879286, -1.000115633226, 1.995069913286 ], [ 0.530527120714, -1.181806633226, 1.557362913286 ], [ -2.174615879286, 1.005375366774, -0.287089086714 ], [ -0.811308879286, 1.175789366774, 0.066353913286 ], [ -0.785184879286, -1.722290633226, 2.679470913286 ], [ 2.534814120714, -2.061784633226, -0.057789086714 ], [ 0.426301120714, 2.063805366774, -1.799688086714 ], [ 3.370540120714, -1.080507633226, -2.125215086714 ], [ 2.324103120714, 0.869655366774, -3.181105086714 ], [ -3.943299879286, 1.924641366774, 0.287457913286 ], [ -3.040713879286, 1.628210366774, 1.655071913286 ], [ -2.530102879286, 3.034286366774, 0.458180913286 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_452" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1105342702945435278329068
11053427029454352783290688185501188525203816454036854081517967573287392987823314471667017082051110405262760902872284015431985029483557240789683944214211304
2025-04-16T21:37:22
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.312901
[ [ -0.012512874525660706, -3.1010763776022836, 2.3783257033930334 ], [ -0.5272056880892377, 1.6403759515624474, 0.40978226245677835 ], [ 2.8622908807329126, 0.298423341139299, -3.0095740806757916 ], [ 0.20943101835759817, -3.088242074236201, 1.5916770034284642 ], [ -1.1261849688291674, 0.34467909829653215, 0.23127908321808216 ], [ -0.2902489771530946, 2.672327525319925, -0.1124031476395249 ], [ -1.2308205311670224, 0.2739279764809937, -0.984879547092463 ], [ -0.1779667720043787, -0.10305037357222536, 0.3270014408553195 ], [ -2.6077528295631893, 0.4006036711343944, -0.9273488137668875 ], [ -0.4575272229308201, 0.16499256219334524, -0.292444508252464 ], [ -0.502584610313773, -1.1634403523179877, 0.8679068432372814 ], [ 5.1989671458256375, -2.8268592302784925, 0.1795734064920157 ], [ -1.2189494525499525, 2.1642816744237914, 1.232086052713203 ], [ 0.5042557059145295, 0.26322860611842197, -0.41515156087554084 ], [ 0.6792182578676873, -0.18119162494395663, -0.872966386400043 ], [ 0.06891392407930826, -0.8077724206770628, -0.2279542181426785 ], [ -1.6984480984126047, 1.752037172297848, 0.878597585043676 ], [ 0.2915393584130033, 0.8040960831614655, -0.7413420636431267 ], [ 0.5272969213598824, 0.9483854117090569, -1.0001550466683895 ], [ 0.10258364509875771, 0.24549759578124372, 0.5568066740583799 ], [ -0.5942948321616711, -0.7012242152711453, -0.06881668179066766 ] ]
[]
null
null
null
null
null
null
5.920527
2.009585
null
CO_1040539341108197483312276
10405393411081974833122763330897473273974626059457846135991898178325928022823872052737878051041388188862059062391765674680318419153224597194026512469261898
10735853809593967804011232034328038212015055170096512657035633876716809190510832394835135338935382146786678472133147822599816734534127648003503668056354364
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.451455563772, -1.556773643853, -0.984879604417 ], [ 0.998853563772, 1.055514356147, -1.583968604417 ], [ 2.182780563772, -0.976368643853, -1.957008604417 ], [ 1.989356563772, 0.427241356147, -2.307782604417 ], [ -2.643548436228, 1.983212356147, 1.090790395583 ], [ 0.453681563772, -0.956031643853, -0.255533604417 ], [ 0.215113563772, 0.371889356147, -0.619015604417 ], [ -1.386650436228, -1.104969643853, 1.225703395583 ], [ -0.204270436228, 2.050219356147, 1.385988395583 ], [ 0.360961563772, -2.464526643853, 1.601968395583 ], [ -0.286722436228, -1.484354643853, 0.894693395583 ], [ -1.234077436228, 1.779995356147, 0.756680395583 ], [ -1.042636436228, 0.893070356147, -0.370025604417 ], [ -0.307907436228, -2.756540643853, 2.263702395583 ], [ 1.603982563772, -2.564984643853, -0.567960604417 ], [ 0.773955563772, 2.146484356147, -1.686118604417 ], [ 3.008702563772, -1.662652643853, -2.467994604417 ], [ 2.679642563772, 0.856430356147, -2.998161604417 ], [ -3.141419436228, 1.025275356147, 1.456414395583 ], [ -2.691587436228, 2.708621356147, 1.898500395583 ], [ -3.089005436228, 2.513861356147, 0.229950395583 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_330" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1048655244602750006076014
10486552446027500060760144623686897531886496186293023625667311746033981382233868274643943444443192076982774203236133946589810400801835513024858476243822176
2025-04-16T17:16:57
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.530262
[ [ 0.9345742488502511, -3.7222798165580873, 1.9733347564066928 ], [ -3.092879096819057, 3.1584686532556763, 0.0001862818193111314 ], [ 0.5230091091316886, 0.710086691598639, -1.627441028452646 ], [ -0.20517386817991726, 0.3661045394420507, -1.799275049709862 ], [ -1.242840400284787, -0.4903211889926064, -0.7746368891025714 ], [ -2.74575954455623, 0.7660845254837286, 2.5934449471493233 ], [ -0.3132738365175426, 1.2364727927972223, 1.5965584154227537 ], [ -2.1755839498844, 1.0891859615441521, -2.992236576511157 ], [ 1.3537358492061895, 1.77446505325919, 0.759182421818122 ], [ 1.5990574687612014, -0.09273809810138502, -1.8503980349375753 ], [ 2.251901556814161, 0.2672408247960776, 1.5545189176756227 ], [ -0.5337072949569293, -0.8104726775315576, 0.4647339863531385 ], [ -0.08046054645374784, -1.3079891463422826, -1.4460528882959707 ], [ 0.18047301668853585, -0.2946066335077227, 0.5783717935389195 ], [ -1.690732976588922, 1.0441488822628435, 0.7921473584325135 ], [ 0.7258286213939763, -2.812273645517976, 1.0784487955451305 ], [ 1.913875198341882, -1.1087629893359339, -0.8081722840704726 ], [ 0.810362101887923, 0.6850067162150404, -0.46297787086855396 ], [ 0.015789621978906456, 0.7308438501879524, -0.11223038684299419 ], [ 0.6174157062144883, -0.7886655126370893, 0.13020784913877403 ], [ 1.1543890153833771, -0.3999987819581398, 0.35228548538872934 ] ]
[]
null
null
null
null
null
null
4.420614
2.226638
null
CO_5576424336423291603695206
557642433642329160369520690705818846587333314655030523275097921541596008475691687259830109370299610912704637623053115902300861881274658013883615870750311
12820230502308012465336310552640666425972660204822204619821965260239811919243182205980160062024418207128136581709091522723096239816236830134169791876231559
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.153488492673, -1.091944637487, -0.477605704873 ], [ 0.944464492673, 1.155886362513, -1.527279704873 ], [ 2.547970492673, -0.544108637487, -1.636869704873 ], [ 1.983583492673, 0.568558362513, -2.168198704873 ], [ -2.946775507327, 2.016001362513, 0.557196295127 ], [ 0.945185492673, -0.713205637487, 0.095162295127 ], [ 0.324718492673, 0.455376362513, -0.479476704873 ], [ 1.105713492673, -1.810877637487, 2.373390295127 ], [ -2.473589507327, 0.113304362513, -0.917066704873 ], [ -0.979106507327, -1.031653637487, 1.797380295127 ], [ 0.351169492673, -1.309270637487, 1.504427295127 ], [ -2.042865507327, 1.036809362513, -0.238784704873 ], [ -0.718132507327, 1.218463362513, 0.195016295127 ], [ -1.135776507327, -1.398666637487, 2.669567295127 ], [ 2.839060492673, -1.991282637487, -0.257766704873 ], [ 0.521681492673, 2.224873362513, -1.916774704873 ], [ 3.231434492673, -1.024512637487, -2.258959704873 ], [ 2.151936492673, 0.816217362513, -3.202464704873 ], [ -3.032457507327, 1.470420362513, 1.529436295127 ], [ -2.673319507327, 3.093550362513, 0.657284295127 ], [ -3.991235507327, 2.043748362513, 0.095846295127 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_450" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5570840414252436545766225
5570840414252436545766225696238851018680472051775738852387940275616474360889400806841704427418322357544298097347499804533018678193984815067888618449818421
2025-04-16T19:56:50
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.269377
[ [ -3.6451653746316306, -1.0927474304896003, 0.2855098284996107 ], [ -0.32565241263822264, 1.6236395257152818, -0.682751901876249 ], [ 0.10767977284457246, 1.4744860415150889, 1.0762512664415083 ], [ 0.06248571253488118, -0.6489340268952279, -1.809642553007393 ], [ -0.5153233135358408, 0.27999850774827895, 1.9852338466520498 ], [ 2.6802364556645792, -0.6148007416499238, 2.033121236243486 ], [ -1.1301077586631145, 0.3695813969329063, -0.6032142748637417 ], [ -1.640331084519155, -0.9980465045772583, 1.1625384562948264 ], [ 0.44983685085123293, 0.029947551811151593, -0.10833635334756292 ], [ 0.06058353225473165, -1.183655883198824, 0.8926626224513404 ], [ 1.891841936558768, 1.8172835771924547, -2.825532837562284 ], [ 0.3211033502393111, -0.8819136894450967, -1.1692550229540808 ], [ 1.2985541173051096, -0.6243876159796792, 0.1489736529218197 ], [ -0.42616648703228505, 0.14833929229620302, 0.061640196552919475 ], [ -0.2874222149890349, 1.1715199150329536, -0.44031453403785664 ], [ 0.33879709289700705, -0.32866315383707284, 0.5139680753235207 ], [ 1.2809720958764863, -0.08091528582240949, -0.31511248924447727 ], [ -0.2941964695058503, -0.7008208332607033, 0.5949121318730028 ], [ 0.31317001008003786, -0.12199535595878197, -0.08595713034978791 ], [ 0.27443754434273104, 1.2383237136640057, -0.4051495979086468 ], [ -0.8153333560884303, -0.8762390009993795, -0.3095446182046044 ] ]
[]
null
null
null
null
null
null
3.855544
1.657954
null
CO_1100793050396309006339213
11007930503963090063392136659176153415885617857815747332523026488394717456738232589292904493708339758814045218555989586527752381766704698495292558235793294
40609136228308256880491831408231887013283276920800947166660643672938459797910854504583661915442984538904821969196569800140806401112006153992884902893842
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.960413330978, -1.361868884325, -0.447155275559 ], [ 1.324560330978, 1.328189115675, -0.413356275559 ], [ 2.755543330978, -0.485718884325, -1.141993275559 ], [ 2.537943330978, 0.925356115675, -0.944577275559 ], [ -2.892469669022, 2.136906115675, 0.419411724441 ], [ 0.560188330978, -0.938175884325, -0.064838275559 ], [ 0.330796330978, 0.438443115675, 0.001203724441 ], [ -1.433765669022, -1.602606884325, 1.038235724441 ], [ -1.738008669022, 1.494318115675, -1.574016275559 ], [ 0.612162330978, -2.553141884325, 1.568121724441 ], [ -0.265452669022, -1.783922884325, 0.928209724441 ], [ -1.793832669022, 1.561030115675, -0.374024275559 ], [ -0.877184669022, 1.022728115675, 0.489542724441 ], [ 0.193489330978, -3.182035884325, 2.174491724441 ], [ 2.211121330978, -2.456753884325, -0.312416275559 ], [ 1.026049330978, 2.391143115675, -0.518906275559 ], [ 3.552263330978, -0.886348884325, -1.724519275559 ], [ 3.172541330978, 1.693905115675, -1.459793275559 ], [ -3.723231669022, 2.543615115675, -0.181276275559 ], [ -3.261259669022, 1.272568115675, 1.071947724441 ], [ -2.417876669022, 2.958043115675, 1.052702724441 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_123" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1108448277427257570268528
11084482774272575702685289819289277618839809167038907711353645732010819342704061842708916205638187867824485765064132252469654331420400949805725506748729331
2025-04-16T21:13:40
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,591.944675
[ [ -0.07241793034796712, 0.3307806015153953, 0.14843337768566836 ], [ -1.3895082236487761, 3.426841584547113, 0.060344901449161895 ], [ 0.468204670950708, -2.067413634848849, 1.827722599854709 ], [ 0.17315137416158327, 0.1697190444525246, -1.8808068079534195 ], [ -0.5188095856602033, -1.697670777320989, 2.7230730896429645 ], [ -1.513047615117311, 0.4335750491941028, -0.8692540949309854 ], [ 0.5150109425443002, -1.2609416640247697, 0.2603336238326125 ], [ 0.36958349812364877, -0.007893056794042137, -0.24514253057161756 ], [ -0.6869619044255894, 0.59925321981283, 2.342086565944495 ], [ -0.524531710121987, 2.461090881300951, 1.1458888944810723 ], [ -0.24778277884963476, -2.5892160390736363, -0.7351735140304917 ], [ 1.9993083511086711, -0.20665573955435793, -2.634708118875814 ], [ -1.061087390869168, 0.22311727380663668, 0.4335302592323265 ], [ 1.6174220081172197, 0.7931521648050625, -0.27771980291877985 ], [ 0.7908850545257389, -1.2246037955352427, -0.3081144502844518 ], [ 1.554667605606508, -1.2818150519812948, 0.3444426087127137 ], [ -0.3454801411217648, 0.7360283445427883, -0.005130601785572322 ], [ -0.5192169236995718, -0.2996992843119245, 0.16904999863518644 ], [ 0.819648642275598, -0.8780199842655405, 0.6081224864565781 ], [ -2.164406905062087, 1.362323741956585, -2.7772342506141743 ], [ 0.7353689615614282, 0.9780471222905226, -0.32974423370525074 ] ]
[]
null
null
null
null
null
null
3.775396
1.966043
null
CO_9472259700288206864400735
947225970028820686440073558673763600590340417537063786002932661711551559621357426299017832657832255476243626694994284389064115182009120644970058382750038
13110290408655178463349365842275337117791240333288333663313605114824624602022152895496431496300757633941597484131319393252579075651861801347745222079057522
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.04946883348, -1.174211257818, -0.139380333452 ], [ 1.28710783348, 1.315471742182, -0.811327333452 ], [ 2.93999483348, -0.343215257818, -0.891277333452 ], [ 2.62855683348, 0.998276742182, -1.022730333452 ], [ -2.80518616652, 2.044182742182, 0.378866666548 ], [ 0.83186983348, -0.741331257818, 0.387161666548 ], [ 0.43869683348, 0.559797742182, -0.030917333452 ], [ -1.09075816652, -1.177828257818, 1.824626666548 ], [ -1.76571616652, 0.930873742182, -1.574724333452 ], [ -0.39252216652, -2.956170257818, 0.498293666548 ], [ -0.28046216652, -1.578649257818, 1.029796666548 ], [ -1.79841616652, 1.294945742182, -0.397844333452 ], [ -0.70404816652, 1.137012742182, 0.427483666548 ], [ -1.28833916652, -3.286740257818, 0.825987666548 ], [ 2.28415283348, -2.160276257818, 0.188317666548 ], [ 0.76211083348, 2.310154742182, -1.099646333452 ], [ 3.90293783348, -0.836397257818, -1.150005333452 ], [ 3.34211483348, 1.704579742182, -1.499021333452 ], [ -2.40057816652, 2.761079742182, 1.108506666548 ], [ -3.39000116652, 2.739701742182, -0.092135333452 ], [ -3.48124816652, 1.276689742182, 0.891392666548 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_196" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1109888690098675740122385
11098886900986757401223859158439096471817380446779338406322112853326191444140588332693464406486404979702724262443644230226083390954701637360463095468691083
2025-04-16T16:29:01
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.374438
[ [ -0.6231101430472673, -1.0126269113612612, -0.43592900439059634 ], [ 3.2742752528880996, 0.12467336667677001, -1.684174294713112 ], [ 0.8981205244790861, 0.5595698578468854, -0.6313685888352567 ], [ -1.9509956471948744, 1.1834311140135778, 0.6400648042907194 ], [ 2.1667419969215183, -0.5843899589647961, -1.4776568725939827 ], [ -1.0579406580413522, -0.5058939457762286, 0.5138134903483444 ], [ -0.09368381280779987, -0.24119940185484082, 1.1166893612234245 ], [ 2.3418217933540606, 0.4878878799175302, -2.301039531044345 ], [ -0.04710147272894421, 0.922033206169408, 0.5999591945106334 ], [ 0.6518987362463334, -1.8577269738465965, -0.9166210035111416 ], [ -4.086565411063962, -0.15545033008577216, 4.181769905840622 ], [ -0.752664690062687, -2.9019926151808453, -0.6820020577755385 ], [ -0.8913442799744795, -0.2925309567650907, 0.5667828692398905 ], [ 1.2495584396121229, 1.6902666760720229, -1.027015870836653 ], [ 0.07621452818294383, 0.07351416176995104, 0.7502824240074637 ], [ -0.4745132027537189, 1.1868850050669175, -0.3590279466067638 ], [ 0.11014922497976, -0.3264139747223418, 0.08477665422711501 ], [ 0.21697661824728542, -0.3430092462261977, -0.21900329062200696 ], [ -1.2355451717946422, 0.15919325405743254, -1.019199266881246 ], [ 0.38418927140660447, 0.12111784672854126, 0.20144365459045802 ], [ -0.15648189695081585, 1.7126619461052286, 2.0974553696860445 ] ]
[]
null
null
null
null
null
null
5.84905
1.91862
null
CO_2161033310566514178349377
2161033310566514178349377380938910705070456695501947678614805672937952994100520860554522636348084883582873418303832049207605274375171524515052057487737429
6922025050725144854591736637627999186995318579008529436679897757615062135734149556961560422978051973882145175133436087622240534978268608606152674871405036
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.751299102445, -1.489601374883, -0.672637749999 ], [ 0.845847102445, 1.021410625117, -1.399322749999 ], [ 2.573101102445, -0.699250374883, -1.463167749999 ], [ 2.156987102445, 0.570487625117, -1.817599749999 ], [ -2.270606897555, 1.843176625117, 1.663426250001 ], [ 0.541272102445, -0.991535374883, -0.186819749999 ], [ 0.062493102445, 0.286289625117, -0.582927749999 ], [ -1.056310897555, -1.340098374883, 1.668581250001 ], [ -0.471308897555, 2.941107625117, 0.271523250001 ], [ -0.462781897555, -3.102953374883, 0.559589250001 ], [ -0.329550897555, -1.779397374883, 0.729064250001 ], [ -1.199007897555, 2.047126625117, 0.557839250001 ], [ -1.125537897555, 0.798047625117, -0.144523749999 ], [ -1.097081897555, -3.522626374883, 1.229573250001 ], [ 1.965747102445, -2.563872374883, -0.639730749999 ], [ 0.531805102445, 1.977567625117, -1.723115749999 ], [ 3.535668102445, -1.045341374883, -1.839576749999 ], [ 2.751586102445, 1.306441625117, -2.366332749999 ], [ -3.286634897555, 1.785960625117, 1.358890250001 ], [ -2.059814897555, 0.890705625117, 2.166242250001 ], [ -2.086090897555, 2.713381625117, 2.205989250001 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_312" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_5631550521616824704417098
5631550521616824704417098828129749276089940252800955799582419500741823895860085289803534153505889398137954223632569369407343292919614780238143242405089400
2025-04-16T15:43:58
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.881283
[ [ 1.7547498811572932, 1.6142533821863114, -1.701722437633749 ], [ -0.7010353650443545, 0.01748401063730042, -0.25997009363373724 ], [ -1.8473308151359913, -1.204720115069843, 1.9946911576943052 ], [ -0.2651450411859611, 0.3834186977739354, 0.2165622005790237 ], [ 1.2242286651849374, 0.5809563509358993, -0.8823229745121758 ], [ 2.444364557500271, -1.522600149734689, -0.6089271030378185 ], [ -2.041367614457719, 3.4219759269354517, -1.7053892391381078 ], [ -0.5759217010430072, 0.3829051988576562, -0.06705266730069503 ], [ -0.7529753908005555, 0.6304221164175338, 0.3816914268090757 ], [ -0.06889021272597382, -0.3923846129730793, -0.39803622609080686 ], [ -0.8529622527059277, -0.6006499095350405, 1.4682420957485944 ], [ 2.252166002219266, -0.6342990130990527, -0.10833457209652851 ], [ 0.4211353353041354, -0.9085209327450333, 0.31559356993641025 ], [ 0.30093399771245155, 0.08712942313909419, 0.35548271740057974 ], [ 0.019894683080899957, -0.5701234391601577, 0.42272704295630353 ], [ 0.7936043656739031, -1.0048469606942128, 0.6003756209231789 ], [ -0.49391105353501324, 0.0811397299806442, 0.09377134688508822 ], [ 0.6712604008018467, 0.38607799083890953, -0.8651523705336512 ], [ -0.7724421508636747, 0.4057029300855023, -0.6520925437909183 ], [ -1.5196259664487108, -0.7324494301490453, 1.1411700295713985 ], [ 0.009269675209024508, -0.42087119483350083, 0.25869301921280036 ] ]
[]
null
null
null
null
null
null
4.334219
1.497761
null
CO_1272269791564796786107517
12722697915647967861075178947243937001318519420349844377512203608558924637984080476783224729140624118355879811635753008593994813814301183750653276375850527
7344448494298826528966888723821228903069539340852835473447484545430652434866838159147628698601000742030942266683520966373514597370621460760030006018259841
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 1.975560311167, -1.038414395758, -0.221849995361 ], [ 0.806782311167, 1.027792604242, -1.640222995361 ], [ 2.668908311167, -0.534545395758, -1.414185995361 ], [ 1.972187311167, 0.433340604242, -2.141886995361 ], [ -3.274701688833, 1.477052604242, 0.157013004639 ], [ 0.803057311167, -0.425689395758, 0.309050004639 ], [ 0.247841311167, 0.564328604242, -0.434007995361 ], [ -0.488583688833, -0.292859395758, 2.289728004639 ], [ -2.109116688833, -0.319682395758, -1.018449995361 ], [ 1.012205311167, -1.921403395758, 2.114266004639 ], [ 0.369852311167, -0.826313395758, 1.629002004639 ], [ -2.112245688833, 0.717710604242, -0.390177995361 ], [ -0.909824688833, 1.331419604242, -0.066878995361 ], [ 0.372946311167, -2.269921395758, 2.754552004639 ], [ 2.509345311167, -1.769708395758, 0.358578004639 ], [ 0.239591311167, 1.837700604242, -2.197889995361 ], [ 3.634554311167, -0.963037395758, -1.739905995361 ], [ 2.296585311167, 0.758511604242, -3.105926995361 ], [ -3.746478688833, 1.899490604242, -0.714339995361 ], [ -3.862982688833, 0.680404604242, 0.521114004639 ], [ -3.005811688833, 2.298362604242, 0.834994004639 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_147" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}
PO_1113854452068783018985202
11138544520687830189852024281497742272468957711442675404436241472696255580177965582450685071669707765504894334280084250046576004113730422943414847304163922
2025-04-16T21:13:01
DS_4e7a9g2kav0a_0
1
Psi4
CCSD
-17,592.166977
[ [ 0.1391328995211101, -2.0194705871102894, -0.5965748412618227 ], [ 2.8367580009317543, -2.6218040303763446, 2.237252352413806 ], [ -0.1572564527173853, -0.31701792565336057, -1.2349242267956553 ], [ -2.4802713573267807, 0.4813291172602924, 1.1681269599494903 ], [ 2.98448494148191, -2.2034611318097186, -0.43010229824663676 ], [ 0.32045159426832837, -0.1338293692610751, 3.778076071283238 ], [ -0.688004733773635, 0.5848300445721151, -2.903552947161862 ], [ 2.3077462586078905, -2.2413377443171423, 1.853842940958344 ], [ 0.5498915454152298, -0.9270385694029957, -1.0415493951526662 ], [ 0.052344911935320156, 0.3568066555329702, 1.9020784400262682 ], [ -1.1529600172008645, 2.559725670783253, -4.306020306663246 ], [ -1.5547216523902336, 2.3841554401252063, 2.2393200926380215 ], [ -0.1953704781424525, -0.300932123963572, -0.04800113852691838 ], [ -0.9932991340495629, -0.034974910974573135, -1.4570318248362684 ], [ 0.02327221636281654, 0.9853245881162334, 0.20015514939186307 ], [ -1.0683956950564664, 1.7855340642265962, -0.9996920149216846 ], [ -0.3985768154084361, 0.47488368997048097, 0.7326525203122344 ], [ 0.547604670664491, 0.4122016061597901, -0.7118590905019786 ], [ -0.5263743360413173, -0.2393809883700419, 0.18074123466855793 ], [ -0.554819992704406, 0.2600292739436018, -0.08680392295583439 ], [ 0.008363625725505537, 0.7544272305999166, -0.47613375436036065 ] ]
[]
null
null
null
null
null
null
5.140362
2.220294
null
CO_7230934328114133546076527
7230934328114133546076527925226364564564747013691375105012981149177683161625733940249400573773372933370300608755284219772741537321207076670917401603938614
1194079411987680087770538122994813168062427458085673284886359758426232278006560100394839871903844950397606500252021451996786102518706232788823308205458660
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.008233086381, -1.168102727974, -0.378972890605 ], [ 0.784197086381, 1.003150272026, -1.633693890605 ], [ 2.683395086381, -0.589510727974, -1.448884890605 ], [ 2.058673086381, 0.482883272026, -2.108586890605 ], [ -3.153119913619, 1.919057272026, 0.590325109395 ], [ 0.747758086381, -0.732603727974, 0.068421109395 ], [ 0.249893086381, 0.483292272026, -0.392198890605 ], [ 1.275205086381, -1.944614727974, 2.109665109395 ], [ -2.496698913619, 0.449126272026, -1.298936890605 ], [ -0.628168913619, -0.820316727974, 2.167809109395 ], [ 0.463747086381, -1.296313727974, 1.572829109395 ], [ -2.121106913619, 1.044832272026, -0.346922890605 ], [ -0.837810913619, 1.155264272026, 0.176157109395 ], [ -0.356236913619, -0.914326727974, 3.138244109395 ], [ 2.344681086381, -2.174357727974, -0.025072890605 ], [ 0.405393086381, 1.881199272026, -2.040025890605 ], [ 3.556759086381, -1.087181727974, -1.940611890605 ], [ 2.436136086381, 0.883668272026, -3.026163890605 ], [ -4.029353913619, 1.288107272026, 0.682867109395 ], [ -2.601820913619, 2.024033272026, 1.547034109395 ], [ -3.416684913619, 2.864109272026, 0.148736109395 ] ]
[ false, false, false ]
C9H8O4
C9H8O4
A9B8C4
[ "C", "H", "O" ]
[ 0.42857142857142855, 0.38095238095238093, 0.19047619047619047 ]
[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]
21
3
0
[ 0, 0, 0 ]
[ "aspirin_ccsd-test_387" ]
null
data/MD/9219/MD_5605487545401078223069219.json
null
null
null
{"basis": "cc-pVDZ", "hash": "560548754540107822306921989865802393302902581250252015496917295595848851082319609699629924000473979556928196341954744070227390271521897163898343226706613", "id": "MD_5605487545401078223069219"}