hash string | 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 | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1339117604278373909291658639917214695453522100934819415529960430097070942828451381998484047892238007841789702279263657453941099236488994372074414243348340 | PO_5131067439513217794281540 | 5131067439513217794281540561964248222340530633316047729031083669371235144162286973585284623255435060158421900577448838717263127794518530194954935753521500 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -892.772432 | null | null | null | null | null | null | null | null | null | null | null | CO_3800964660204263769562133 | 3800964660204263769562133821849798308954118754349868487479915767374353627642449725963650902427392890882630401564014585609177792268532507369264161381446583 | 10242591270751119292517109791943260543536555950828070410574228372639745413406855254800842311498795979073368291470159319235583815212433530443810192372402477 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.539620517281,
-1.793402628002,
-1.009999794498
],
[
0.733408850181,
-0.670157060702,
-0.000346915998
],
[
-0.992337546719,
0.176804578598,
0.420622955102
],
[
1.919007151981,
0.708064651098,
-0.572223715398
],
[
0.160530513281,
-1.410205544... | [
false,
false,
false
] | C2H7BrSi | BrC2H7Si | A7B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.09090909090909091,
0.18181818181818182,
0.6363636363636364,
0.09090909090909091
] | [
6,
6,
35,
14,
1,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__200"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11989146992698444817667526031646305988162862118244170629141207159991869289825977204869559285034786435906621147888003983357940481107525814881998601866777689 | PO_7352973046312277819971155 | 7352973046312277819971155420996812453749735258935757640129818894701277215149441864083172871777345483137439030797965681823008633355904425344827967477051332 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -894.989099 | null | null | null | null | null | null | null | null | null | null | null | CO_1054170544878627181505241 | 10541705448786271815052414721228091094813182530671946740160260335197622911129959650457665761050467253630914160022646404181215558397241655383292912798912023 | 345754929995006685857704901217182030434117569237252653851816413724959635145679684616081778524287246200500553738393061084401138741211954520340320050306703 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.836446491477,
1.560033391292,
-0.317894911416
],
[
-1.096747306377,
0.000084097392,
0.410483555284
],
[
1.115445350223,
-0.000066708508,
-0.037350019216
],
[
-1.836626526677,
-1.559851326608,
-0.317741678716
],
[
-2.915071717577,
1.6060314... | [
false,
false,
false
] | C2H7BrSi | BrC2H7Si | A7B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.09090909090909091,
0.18181818181818182,
0.6363636363636364,
0.09090909090909091
] | [
6,
14,
35,
6,
1,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__201"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1820285447674924624148475948205936047329733624448598303060136145394565929589351351111284882869785522275728454727947856316175717248497294738219325666268462 | PO_8495602105055032177879955 | 8495602105055032177879955136033128804039734815005468510676193519242467180037860272423007733521628270340876641162326686895987216793446771382142787646740715 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -892.811508 | null | null | null | null | null | null | null | null | null | null | null | CO_7681298056660588827171966 | 7681298056660588827171966780437248364982424384697219893631789528405289065799680733215283502932399594029212597655630502991904242079597459444001329373968137 | 5190126223136383610073569309937241670485732727457947154755736645136271653898533743364109615167011460018851440428963003239619506111014830526451401419898966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.120343296606,
0.053306622705,
0.087180302762
],
[
1.311413391606,
-0.507221640695,
0.247202925862
],
[
0.326456099506,
0.551777636405,
-0.208007139238
],
[
-1.533624389594,
-0.034457959695,
-0.039569664338
],
[
4.023923636806,
-1.0429136693... | [
false,
false,
false
] | C2H7BrSi | BrC2H7Si | A7B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.09090909090909091,
0.18181818181818182,
0.6363636363636364,
0.09090909090909091
] | [
14,
6,
6,
35,
1,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__202"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9532039989662235999583940102494648119677227217576315315290468423097047459091204867345478326445324392179763154716943903341010617037238330188755040689568024 | PO_7306647295962885475505063 | 730664729596288547550506353089689659015565795483317755326199544763183948362361523399588232277442435073532187305146889627536656994156755775261819875733809 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -894.395945 | null | null | null | null | null | null | null | null | null | null | null | CO_7136382903136898124541383 | 7136382903136898124541383870581524599163266121077676088121679758366974537155668139522991227394369677811463424958280919283658423331655552723229223420357838 | 8682952590218874076001125834008919715229197631182695476679994444916211299244420095402040896309725428100798812971304435745777490060393186201881475944560233 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.094661782589,
0.292485557685,
0.252165196571
],
[
0.545117188311,
-1.044432589115,
-0.512863560429
],
[
2.102859912111,
-0.028720881315,
-0.789980062429
],
[
2.655011263811,
0.648162762485,
0.467598013371
],
[
0.054143893911,
-1.6575695761... | [
false,
false,
false
] | C2H7BrSi | BrC2H7Si | A7B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.09090909090909091,
0.18181818181818182,
0.6363636363636364,
0.09090909090909091
] | [
35,
14,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__203"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3792452296463450172357904422725857420963273691199950669410111612256159783072172139152916344122009101391686401396317922041709579940263592989923770231812410 | PO_7988758017766139460087659 | 798875801776613946008765968647295902041439939859405466255914854579039776407451614255043890897691345440782283502576233537695338757118674817448901424846921 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -893.252305 | null | null | null | null | null | null | null | null | null | null | null | CO_1060842878987735728545380 | 10608428789877357285453803386529716733501474258384080643085383178132251750474416035649883992392071652713445568157406516970122732278419328714116719417296707 | 10865288341757932528598581948479246518502258895359876172130907478744362096138369847362405479111204471775658742255012835977173124943837362250758116263102418 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.120602262312,
-0.130062236273,
-1.605448602675
],
[
1.942325293212,
-0.169799180973,
0.263956761725
],
[
0.243434980212,
-0.856686753773,
0.771353341025
],
[
-1.197769562288,
0.248342453527,
0.058702879025
],
[
1.341651535412,
0.50639320572... | [
false,
false,
false
] | C2H7BrSi | BrC2H7Si | A7B2CD | [
"Br",
"C",
"H",
"Si"
] | [
0.09090909090909091,
0.18181818181818182,
0.6363636363636364,
0.09090909090909091
] | [
6,
14,
6,
35,
1,
1,
1,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__204"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2880560211613509518988980286223623426894755762775216702714214833531063391607370575680309516091095697464708365335932300831070235303461947124022688495540749 | PO_1078518232123415138095704 | 10785182321234151380957044173757703607302084259301082796705399591808046614810352831309673953806080903187626003387323921428012078359633165354711758995321091 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -995.825243 | null | null | null | null | null | null | null | null | null | null | null | CO_7304629795825332955140066 | 7304629795825332955140066305240853781029504361397583149245923727903944169886972482403539034383719492641904974834077737201739228023001112345666625961434334 | 10096008522002904799722063982316960175512740617069498271955847381633750606232649118365762196664522694535068153126841109653994298757643329603658438792651869 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.202502162583,
0.595432923175,
0.00036979765
],
[
-1.538643421771,
-1.103492307428,
0.000739247104
],
[
0.131202771384,
-1.17066553749,
0.000339085506
],
[
1.028089056936,
0.499270223126,
-0.000418878302
],
[
-1.866873196368,
1.129488466829... | [
false,
false,
false
] | C2H3BrS | BrC2H3S | A3B2CD | [
"Br",
"C",
"H",
"S"
] | [
0.14285714285714285,
0.2857142857142857,
0.42857142857142855,
0.14285714285714285
] | [
6,
16,
6,
35,
1,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__205"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6507380826391794398465286604782905917792675170066186347497164594180316589473765167854882852781805381105551758512108722429142341299965938927441905064757124 | PO_3385573926913112990691170 | 338557392691311299069117051620428216057458580308758290737943869507759166503183064801792108070057689780418017183577533345596251256424133601986533396127801 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -994.987459 | null | null | null | null | null | null | null | null | null | null | null | CO_1130667945798473296706534 | 11306679457984732967065345937385079925993466514429027089096960775985857196070301219580450417427441520843280323468335890958743330255792324671131232814987133 | 6630193987531937179224997848606847110650453096375073407196339419003259214132568549402140446504184233191917230399368940034516890106694631819675763337493968 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.166032741546,
-0.027122713769,
-0.127612516368
],
[
-0.459979371655,
-0.489303494139,
0.846535814059
],
[
-1.968869633877,
0.718799186796,
0.029997994929
],
[
-1.443789704312,
-1.04558861379,
-0.110182417072
],
[
-2.778655818557,
0.58644224... | [
false,
false,
false
] | C2H3BrS | BrC2H3S | A3B2CD | [
"Br",
"C",
"H",
"S"
] | [
0.14285714285714285,
0.2857142857142857,
0.42857142857142855,
0.14285714285714285
] | [
35,
6,
16,
6,
1,
1,
1
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__206"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10367646117510018152583256932392796840979426544962058181400986822571763349543939050904862843962206990970140647724894828478146842070508923677977335598933795 | PO_3443671840669511063778418 | 3443671840669511063778418462106747211873746522684342274302591001743536871104183574436873338907735830093164101937713220743857704878088646047747161656170651 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,028.397572 | null | null | null | null | null | null | null | null | null | null | null | CO_8439805179156481700117767 | 8439805179156481700117767218168251356286309380822528012433688694006558881407005773340236840637946936551759391062075365776224672099989258909539175409391385 | 6991781373457931206900330300061754512103036306057193045990046941677953994288521662588155386610466107821110006229964925109185198279528515066630377558997456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.631720472118,
0.363056488659,
0.353933089866
],
[
1.674500977866,
-0.788407682247,
-0.335226627106
],
[
-0.041111560282,
-1.033641513752,
0.417995734072
],
[
-1.162497982846,
0.464242054626,
-0.018191484889
],
[
2.724115823707,
0.4352992352... | [
false,
false,
false
] | C2H5BrS | BrC2H5S | A5B2CD | [
"Br",
"C",
"H",
"S"
] | [
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] | [
6,
16,
6,
35,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__207"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6202433369383247288721624895433632564049916195974708463140187312630087267750781453538077070027154325001839559153890902726279675910230708189580856745067913 | PO_1091627089982506800163698 | 10916270899825068001636984106773441985981230939273075854614488013575317233452488295991116375432978214724076658822800584082650225600398126058592008587496165 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,026.555034 | null | null | null | null | null | null | null | null | null | null | null | CO_7418889438952571254491673 | 741888943895257125449167315654173230983688550587497225950924330090884072568775996381221296157678339230275174577962278905137253974156055871040033429223425 | 1881553248476563045070111985167559571959010572380943276183809421499331727894292083312665505837821544353615164588403686889516600337894117043268975489054034 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.213836486347,
0.033691574075,
-0.083541313312
],
[
0.523558247237,
0.30857964275,
0.628826241419
],
[
1.993972712648,
-0.688440864481,
-0.021982025295
],
[
1.503197692752,
1.101364556117,
-0.117297509732
],
[
0.553721735731,
0.312477571821... | [
false,
false,
false
] | C2H5BrS | BrC2H5S | A5B2CD | [
"Br",
"C",
"H",
"S"
] | [
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] | [
35,
6,
16,
6,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__208"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3802206430317401282152803034479016092630075142019287146519362465265162490665111918822353176180060998015104415203298280006089505176544908106638121989475557 | PO_9734208600617425837986803 | 9734208600617425837986803055625237364897555941002409212172553261834528963774221977167455556009264334722277881337638571731150624449194421728264917651861414 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -838.197167 | null | null | null | null | null | null | null | null | null | null | null | CO_1027733818460253128708381 | 10277338184602531287083817550106047118720236936661795774759030740493603996790254525373646757654650391177372875523981430990172191623308498208200230000392992 | 5147160661890852622126267626387735874228152176937249675736073941712513536295274813943718827957984780786999383535255289289081311067554595349507049476152807 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.843672842762,
-0.030695449475,
-0.000004083598
],
[
-0.994996789538,
0.023192951825,
0.000003804202
],
[
-2.217861976738,
-0.696978030175,
0.000005434802
],
[
-2.114075146638,
0.733948426625,
0.000015394602
],
[
-2.637413429038,
1.687270717... | [
false,
false,
false
] | C3HBr | BrC3H | A3BC | [
"Br",
"C",
"H"
] | [
0.2,
0.6,
0.2
] | [
35,
6,
6,
6,
1
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__209"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4850517342995719636701196545151400941785352825081668174381943732396538373839541732103745126034738554203540247521535399979853560257230153061601940742892680 | PO_1007748186568401706517756 | 10077481865684017065177561143015932962603598271012280321951430870333850007878614200958997445781121080073361716539916387566000943734358363160724293837935580 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -873.641658 | null | null | null | null | null | null | null | null | null | null | null | CO_2112046023126099723788010 | 2112046023126099723788010374569077177053476067550109531297602515367001764732797633004940754445725736838458413188419178676351120214111565927021668942654219 | 1666114089659072838781552665710867523863489721301636049608833707705364869674923265039845690734913146409507579530365906138510020482762506976587165193997669 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.008932106997,
-0.410365682316,
0.006917041127
],
[
1.854880482097,
0.204748855384,
0.005476069027
],
[
0.708000099997,
0.827469055884,
0.004057600927
],
[
-0.944540257803,
-0.101753851616,
-0.002779109973
],
[
3.506436289097,
-0.67263180031... | [
false,
false,
false
] | C3H3Br | BrC3H3 | A3B3C | [
"Br",
"C",
"H"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
6,
6,
6,
35,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__210"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3531338309746862625017254757911009375971281925228502585016677101137717358577906358585651425958470164983975147804844807017274949883626032331113756012696373 | PO_3325729773534318655913661 | 3325729773534318655913661805663906831468474856510120035350180673740137802512671179944416749542369886733656062446295085328315437534492113150106853016456421 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -873.630719 | null | null | null | null | null | null | null | null | null | null | null | CO_2427551997155659951782878 | 2427551997155659951782878650794320995849609015614065619629176161083005046132379797454761344257452413223095269194197704394801650455551009344215576206576893 | 9436395465015273874217712164428878258230379442483586010222840086198582205087435853098215401471836410076397571809955926154503323305051298542689578891147310 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.925488360479,
-0.541517748996,
0.038506549993
],
[
-1.918583403179,
0.125294637504,
0.077010703093
],
[
-0.722418320379,
0.948294510304,
0.126066151293
],
[
0.912421128121,
-0.106666093096,
-0.041694148207
],
[
-3.816045721279,
-1.13913921... | [
false,
false,
false
] | C3H3Br | BrC3H3 | A3B3C | [
"Br",
"C",
"H"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
6,
6,
6,
35,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__211"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7269808763561804234739998385802860317301939883475020456309842896217355617577031869641543897893419522453487112995109907151992496298076698275477219609548231 | PO_7708891939925968968397284 | 7708891939925968968397284010897531673810856591727991901630536557249105636406283731819893044716489613773134301393882800311251831508430123978501783926584266 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -873.630719 | null | null | null | null | null | null | null | null | null | null | null | CO_6292765821452512041562633 | 6292765821452512041562633228297775819302361375879339818256054883786354355911147947864387861034749501469593285500990518526087801893817242070932774282126202 | 876470195382395226527678811229027942101878252168484182698196227671688693616347772136286869726392271231737901246719398832068948761752113829741137479125306 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.400378321689,
-0.002096979805,
-0.005141292818
],
[
1.939537789089,
-0.001179193405,
-0.002976462418
],
[
0.730413235689,
-0.000410479305,
-0.001107002818
],
[
-1.068208064411,
0.000650361895,
0.001622055382
],
[
3.790611045889,
-0.40225103... | [
false,
false,
false
] | C3H3Br | BrC3H3 | A3B3C | [
"Br",
"C",
"H"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
6,
6,
6,
35,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__212"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10208715322996644300451808248199214784546694296837355276622808301348947163948207854044460848285310005325365904897724823940497308398598430249925259354266021 | PO_8986646260047581478806542 | 8986646260047581478806542118920240916456098170111195066895785291349468897968972926467315061690446602513233839150190846589127944191054138884777461052011373 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -872.719137 | null | null | null | null | null | null | null | null | null | null | null | CO_6888142903638685912642297 | 6888142903638685912642297991488585881287170295704977786880437738451363161279172636350109060353162790381091483629499456968302585610297443507983884388143982 | 1375867112640064542411293954630882808340293536489299310308075636474400965681149107406335813137920128125303169645202500308260370016264454809139144874359157 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.888556480381,
0.005111535521,
-0.000673602293
],
[
0.956077420519,
-0.064028907279,
0.000640615307
],
[
2.036662311519,
-0.775970656179,
0.000366981507
],
[
2.211810190819,
0.742201241021,
0.002833541807
],
[
2.546818237019,
-1.73208011597... | [
false,
false,
false
] | C3H3Br | BrC3H3 | A3B3C | [
"Br",
"C",
"H"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
35,
6,
6,
6,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__213"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2068477238624481357143015912433778427805120254452991499442354387316219683105864669439358841258385769799296403469347486975323463267191612658924865223692654 | PO_1185391711084589850655014 | 11853917110845898506550140664485305375819053066432774562965599425918938682475277808379337630632030087006582114286617010206596900637144870835589347750143018 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -872.977917 | null | null | null | null | null | null | null | null | null | null | null | CO_6421140982736210348960975 | 6421140982736210348960975021798641352461135569992321656249680085926786874356208286288418302281711329564217759949085216119873171460621590192952504311216140 | 3476881017120208950294644348851859483002881875821519605010341519567342915022558023751868809140719385672795986392546162649567868889879463914123055486726915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.854738591729,
-0.000004752173,
0.041192686035
],
[
1.004711280871,
-0.000001229073,
-0.604927383965
],
[
2.060420837671,
-0.652503694673,
0.192961311935
],
[
2.060413001771,
0.652533773927,
0.192945101635
],
[
0.973119622171,
-0.0000148864... | [
false,
false,
false
] | C3H3Br | BrC3H3 | A3B3C | [
"Br",
"C",
"H"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
35,
6,
6,
6,
1,
1,
1
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__214"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6741555171301632357670659184297027438075249827020880344063204848242075649852211434517797877438063121742735293840039724005138998722991686769292939055648675 | PO_4760596200577829074020327 | 4760596200577829074020327690558690460642593697709699486441987516962927046073189139308620517856759186716925279930613898881577811045392191579029921609692721 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -907.929092 | null | null | null | null | null | null | null | null | null | null | null | CO_6336024354147935570318395 | 6336024354147935570318395927270646145996608998025650147216546423014618768197885255856993356014235953429749332100593599960222871555747273600730044796703748 | 26429890482942756123530627593029224774809239879789864775312303515514871036021201412230981399886845969587687521948785002784788835054552135484615529673169 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.981787074608,
0.714491054773,
0.487907334016
],
[
-0.977065568008,
-0.381701927027,
0.316912245116
],
[
0.748189518292,
0.223588928473,
-0.235528380884
],
[
-1.182108825608,
-1.681253070127,
0.510292299716
],
[
-2.947366029308,
0.295943476... | [
false,
false,
false
] | C3H5Br | BrC3H5 | A5B3C | [
"Br",
"C",
"H"
] | [
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] | [
6,
6,
35,
6,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__215"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2159838664721396716510096307169547965854737080004357078836318656167376025661863109614129337006042222439510827477995457102171770482894352435155096296252163 | PO_8841295120236393287023450 | 884129512023639328702345018094797235307612217014618093635855640900318915539204901869666619885116965847856433480539377625836329611797557290820732760676516 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -907.806532 | null | null | null | null | null | null | null | null | null | null | null | CO_3439415593395815246458489 | 3439415593395815246458489775674697391133685525406420994613831832466592404772293112441001676129138217449946362297069491929919172051077390019721091734990807 | 9891264629157026607165582329697851668242196916117815223973197271052706567223033123204521087417758904214253829987789251851083284415557368348169187569508456 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.891810821904,
-0.41901122229,
-0.270004648818
],
[
1.856603913304,
0.00457804791,
0.453624980982
],
[
0.756764172804,
0.84712703291,
-0.099366503318
],
[
-0.964531659196,
-0.08382764709,
-0.008719490318
],
[
2.980441171604,
-0.18158555409,
... | [
false,
false,
false
] | C3H5Br | BrC3H5 | A5B3C | [
"Br",
"C",
"H"
] | [
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] | [
6,
6,
6,
35,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__216"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12370558186753447592583598857995197376530980365179833722769359786167131845150902864552496337481063402970530143814042713739981240930486175926002712514467429 | PO_8425849385186140476735746 | 842584938518614047673574656794420863293111021416815469190112857116935824718734770352251895514886406657267995371247135986848622795889103666544586843338438 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -907.858941 | null | null | null | null | null | null | null | null | null | null | null | CO_4208831909427250214593399 | 4208831909427250214593399661379061130189214252116968532788478037097281081810427898236982310067577364004809326686263663318639870594637338134967966016619463 | 7938627968411725632649034834804292201018260263152915461989418381807798297113034156029649586351769378084064053642365516930968513278314679365476538099584415 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.366743970598,
0.886612234977,
0.000100927493
],
[
-1.909164700098,
-0.536298078723,
0.000128717593
],
[
-0.660932792498,
-0.998302404823,
0.000076059493
],
[
0.886193581502,
0.093461608277,
-0.000054284407
],
[
-1.522641654198,
1.588231476... | [
false,
false,
false
] | C3H5Br | BrC3H5 | A5B3C | [
"Br",
"C",
"H"
] | [
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] | [
6,
6,
6,
35,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__217"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2667142328757391231807063379026874107920175656263952345682016500261977597341653274701687875464744372536875823527798327964725575602460751795280790084057200 | PO_1111923767493887624278530 | 11119237674938876242785304401567871488450148244542110197969345178126638804943956837160722684216426186682153534767696289939957401641795931122004803283469305 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -907.519969 | null | null | null | null | null | null | null | null | null | null | null | CO_1126601254360722158812975 | 11266012543607221588129750749619007039688507455228497581310806286645491006786043703543405818530208683310035538774506747291770562790113312178185238366073048 | 9119233116330663783783962841455184295590735277285863505336907030369505201269667462901425918079659292604260113868771452162645966602181963932758112316333212 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8729475286,
0.000052908928,
-0.026186168382
],
[
0.9494416493,
-0.000057894872,
0.570543870118
],
[
1.983487099,
0.755353173328,
-0.205500559482
],
[
1.9833953301,
-0.755593311972,
-0.205500557482
],
[
0.9969850652,
-0.000060852172,
1.... | [
false,
false,
false
] | C3H5Br | BrC3H5 | A5B3C | [
"Br",
"C",
"H"
] | [
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] | [
35,
6,
6,
6,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__218"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8099056106925730132938715281683835793482403467404458468556629838930364042362757801408291228251713762014286903080666644427961966811006656999690636727873607 | PO_4962021554608026339074425 | 4962021554608026339074425439367868006243364120788810038975223456356719125835381080409371273420738583963344293733615402099598136556009421150898540899458732 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -941.614611 | null | null | null | null | null | null | null | null | null | null | null | CO_2965280936133892867530280 | 2965280936133892867530280210860936399046941447690029209631299493277216030936625079132220699076983234515652326110225684003335944232657456457300343055693036 | 331573908069089959933479234806094656205064532950423971195401443659442004305037953499741763155540038138106901915043938237706001703041298166046673532351167 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.714246334408,
-1.270118753222,
0.151837424614
],
[
-1.084913540408,
-0.000060777622,
-0.393471077086
],
[
0.844950368592,
0.000049208278,
0.010525751214
],
[
-1.714394531908,
1.269916894478,
0.151853454514
],
[
-1.635326638608,
-1.30862506... | [
false,
false,
false
] | C3H7Br | BrC3H7 | A7B3C | [
"Br",
"C",
"H"
] | [
0.09090909090909091,
0.2727272727272727,
0.6363636363636364
] | [
6,
6,
35,
6,
1,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__219"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6467427135662859387298905424926933356492436416749394276424725065827785945703226689268228402590383529518666047569043245628923963944411154322569972488870394 | PO_3830034155544500644707876 | 3830034155544500644707876024978368441214518896479321858589229718624698005035577684490030918116394105950612777990939278570513214682398073507173893094451840 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -941.535698 | null | null | null | null | null | null | null | null | null | null | null | CO_5444222565490998503475760 | 5444222565490998503475760968953822311833365384798495103674142067931446131664942829113049884792695621973174549335029486814588403664617355113736409563214103 | 2172504965199482879951220858864551289446711257183392460378421703515089342178604797247909684178155891633149404573418655748416262236576501383484301104434018 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.069785579085,
-1.184812801328,
0.898954876096
],
[
1.904273686085,
0.285501109272,
0.533027336796
],
[
0.506237755885,
0.836628797772,
0.759520933096
],
[
-0.830994652915,
0.019418486572,
-0.409204504804
],
[
1.420219526485,
-1.823465188928... | [
false,
false,
false
] | C3H7Br | BrC3H7 | A7B3C | [
"Br",
"C",
"H"
] | [
0.09090909090909091,
0.2727272727272727,
0.6363636363636364
] | [
6,
6,
6,
35,
1,
1,
1,
1,
1,
1,
1
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__220"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12136792080851468252044529637024578630735188604873909258888371872311732762326133880963932291846208652783202904171766487788662765699822930014229733281742705 | PO_9015590521997007922615195 | 901559052199700792261519504218680927932481864642526599294899767138464698233152059019389069255143180492241281183024230952486174556632050214376938527811839 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,349.284631 | null | null | null | null | null | null | null | null | null | null | null | CO_8141302721704798523712729 | 8141302721704798523712729630619141822258630942483772648855661244277058337957467863596108644176078696317505282250137147317825480462411485652867900611333709 | 4422759310164813234388490129300248823439354661129662874367989241959318155401933828335174829780675073255658237011782758205078907652712335050236821578966183 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.376425802784,
1.461035987091,
-0.073283950584
],
[
0.550930161784,
0.000005820391,
0.490242825616
],
[
-1.310955902316,
-0.000022016009,
-0.029806856884
],
[
1.376475511684,
-1.460988201909,
-0.073307913984
],
[
0.576983111184,
-0.000003344... | [
false,
false,
false
] | CHBrCl2 | BrCCl2H | A2BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.2,
0.2,
0.4,
0.2
] | [
17,
6,
35,
17,
1
] | 5 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__221"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10342398816228790246244311170929041559403032929934306173689667274783256683582103071547751128166592463269805609249475706334081755991882089306532015921240755 | PO_1322189605678436192369210 | 13221896056784361923692102763507825596491704575741650581910346412868848550925671689739684911381129603843722710200590903326320833819526480837712957203200179 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,602.831808 | null | null | null | null | null | null | null | null | null | null | null | CO_2718920570560171656119433 | 2718920570560171656119433736939590542587506658490980204109101618431735416947941689045486240633306810188888065952581974833393613136208435651990046330318021 | 12179320617882432291319817003413230835427187009098327515732835965717622219373211325271275021921955368779433769420063204940039946944806088277985979385213084 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.836596976888,
-1.650093686021,
-0.177262287476
],
[
0.626516655488,
-0.470051819821,
0.428985260324
],
[
-1.140826813212,
0.176609751879,
-0.018330480576
],
[
1.885838687788,
0.676294072579,
-0.053253586376
],
[
0.669098101288,
-0.592571979... | [
false,
false,
false
] | CHBrClF | BrCClFH | ABCDE | [
"Br",
"C",
"Cl",
"F",
"H"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
9,
6,
35,
17,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__222"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3674586914304242214772249892045622267091998192474261514882819005074974877093152931041510663242382455761739490875314701916741955667392198319768207572911351 | PO_6611277044908291371890183 | 6611277044908291371890183592526974455695510046864170093942424514981693212057306769347306474835024321599126852728471325017357202212267091108302978332762331 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -958.209067 | null | null | null | null | null | null | null | null | null | null | null | CO_2091872003725209919784753 | 2091872003725209919784753720140071885917481079439962822645799700345017674683297364229336186783307527833469581223607064839163216196731008519530845921901349 | 5630103789590544272463549038709753171524687765136100651508342819508956501611508862934197788928616960281620802949350493998101030003728619869931315476405624 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.060347261483,
0.209657320769,
-0.000005655192
],
[
0.653448482783,
-0.867661293231,
-0.000007047692
],
[
-1.029853589817,
0.076900236569,
0.000003848708
],
[
0.687112223683,
-1.482593441631,
0.904267290208
],
[
0.687106099383,
-1.4825832313... | [
false,
false,
false
] | CH2BrCl | BrCClH2 | A2BCD | [
"Br",
"C",
"Cl",
"H"
] | [
0.2,
0.2,
0.2,
0.4
] | [
17,
6,
35,
1,
1
] | 5 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__223"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8330888830953031809474610399315713728921962271035519416759211806693264418449935346632173907590520408348939210576023526412194641097144158537680357340167779 | PO_6453953013229731790378407 | 6453953013229731790378407182097513086353222826036325036456749001051898679050949407507478206795045098681949885976256362587913899220151537587454675812287272 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,211.213595 | null | null | null | null | null | null | null | null | null | null | null | CO_9060219139403043482509611 | 9060219139403043482509611271635593015472751815394580220384100972194082591599225653609252373877144841485903520682144920326719171470612685906319701351454761 | 10231720622827788409760473443177193156206639365953147385020326721972184717075942555227800355376029273497776012465381405907875326594625863223268346170545861 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.017708278587,
-1.756180355305,
-0.000004778407
],
[
0.679792442787,
-0.556134223405,
-0.000015799007
],
[
-1.114237367613,
0.113161173495,
0.000003991593
],
[
1.867866338587,
0.707297863495,
-0.000001700607
],
[
0.206448798187,
-2.379730852... | [
false,
false,
false
] | CHBrClN | BrCClHN | ABCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
7,
6,
35,
17,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__224"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9339617440673505738511264053701766214823154240441495421828132202492119905409929308121592524399457560505562670798860783979904656118131080781788561632500475 | PO_4795112468141682162911972 | 4795112468141682162911972488564036868347541465797708401738809612111945961136398020925798755959583738507421148475441322125434478899447309656134553763881585 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,210.388165 | null | null | null | null | null | null | null | null | null | null | null | CO_1112851579949630953698968 | 1112851579949630953698968090721349181629177199592119827074309733652594895727363555734831932471254007304674330347198019573571112806426323689507544099682528 | 11162786491919160189396518908363481791602166961205995247171746591873226900835132263812986819393857158850558933418736740478528126967939964173479224534596255 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.148932789884,
-0.195862960117,
-0.000014988613
],
[
0.014464046316,
1.268128765483,
0.000025912687
],
[
1.256025443616,
1.037466480183,
0.000028888087
],
[
2.100619047316,
-0.476694330717,
0.000011864187
],
[
1.925712587816,
1.904432080183... | [
false,
false,
false
] | CHBrClN | BrCClHN | ABCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
7,
6,
17,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__225"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7610944039268176994895446862478021544164401559816705142078055517851699539688158299883929922100262378940356933101848280058713066726892717508140382276695417 | PO_4483982160907462785879887 | 4483982160907462785879887847088273054738942309455759026386211635990263463103612263234673339608977101301901570686010238444258756305995106376764502998735086 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,210.149821 | null | null | null | null | null | null | null | null | null | null | null | CO_8038343782664515838375697 | 803834378266451583837569741715134113286923661730485604795501279581969868196637478186522282676423936082350832294126475193808862683726144863306330467206521 | 12023724230974400671817555803163522563680824924054839184244730085445759036132057522276048407867607678567728210041118965737475100752635056134961121972526831 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.060291251189,
0.522735973089,
0.000004774085
],
[
-1.402417072689,
-1.067692760811,
0.000004798485
],
[
-0.142655316889,
-1.176919758411,
0.000004098685
],
[
1.180118995311,
0.164803795489,
-0.000003599515
],
[
0.260963771411,
-2.194330255... | [
false,
false,
false
] | CHBrClN | BrCClHN | ABCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
17,
7,
6,
35,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__226"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6953191661730869161616764792837609964525578893697338056073337555869362467820427807259637798363002134841413880855826713560779625556005455575820485053027807 | PO_1193963282216397334340428 | 11939632822163973343404286459412121720448495854643339236200196789857842546460671446959799804508254063398930096597356923531416807853381042098574689674792022 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,244.700117 | null | null | null | null | null | null | null | null | null | null | null | CO_7110557293919077438980372 | 711055729391907743898037215827754365708311063152202552036981765947247465702917442184038514050237069357812391707123327621680046711709192225305186362626312 | 1870097016140997871888399592720352544115446547458624217364255082498532775534217035235925701559812978557499828440083646685191997446028445419922030556001045 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.069397699574,
1.738582149415,
0.150576185515
],
[
0.700836229574,
0.517247859515,
-0.429733070685
],
[
-1.147408504626,
-0.112255362585,
0.036305562615
],
[
1.857942549674,
-0.757785146785,
0.020147545415
],
[
1.044825908374,
1.695870839015... | [
false,
false,
false
] | CH3BrClN | BrCClH3N | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
7,
6,
35,
17,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__227"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12807393405239384724076345865529679842681254489753461321714437180807831273694770043979367769384028950389863405259548969821066513279197707043259560653549298 | PO_7306929923043750824893552 | 7306929923043750824893552104269339898160764007489066351235252494460678744181878270178249094972177707597454805415139018905544842809823766939020320602065295 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,242.485791 | null | null | null | null | null | null | null | null | null | null | null | CO_1324686470647739271884820 | 13246864706477392718848208601682138336884243671577786943517233951024247329496630910528943118692013686755571807540479452044991830330558242665710978813458506 | 7299220392952861484336695419731750327515784456657613678290597592037216528979855079534791714264246154243517971923375081353921485947623815167674538868280780 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.863767681701,
1.7867282785,
0.132522253704
],
[
0.616692728701,
0.4906996486,
-0.512166119396
],
[
-1.096716311699,
-0.1572914463,
0.043729026604
],
[
1.851442999301,
-0.6378389505,
0.038297429904
],
[
0.087288840701,
2.4744138227,
-0.2... | [
false,
false,
false
] | CH3BrClN | BrCClH3N | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
6,
7,
35,
17,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__228"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1720567571674961564329535943987003615423652668908949188386521909116034116740206708415175910806198402672277361768658725919691327119289598346896618371193719 | PO_1202768039195659361158994 | 12027680391956593611589947515053090365036951913811948476083745858219701773484625906163937840945850352502817302238940424082076508200640026031995232690725720 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,243.749977 | null | null | null | null | null | null | null | null | null | null | null | CO_4469162889014980343990175 | 4469162889014980343990175580209541263818404735803331759964193109404858699604962749384638163019360531667301835489585380841713187408226036630757268870180800 | 7994299782161681436151324342207870156734561766238714753504329200231138882852298890068598110117239145741414272570321115055471955619411488639105005248541392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.236074416789,
-0.189790791975,
0.011400512295
],
[
-0.041829516311,
1.156847228225,
-0.323818693505
],
[
-1.257033092811,
0.982445678525,
0.393552911995
],
[
-2.250175961711,
-0.483742024075,
-0.040127739505
],
[
-0.208445324511,
1.11428171... | [
false,
false,
false
] | CH3BrClN | BrCClH3N | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
35,
7,
6,
17,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__229"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3064769245019700344800871444452467999198649165633313871214488281708057251871242625024736525738305255871925850111611586297728126933036117301506266605724585 | PO_1036623849823655738392716 | 10366238498236557383927162984372458235503937122022458325447761232973382277110772268781078214778239681822910416695664227133657531315232824726401349064384213 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,243.585893 | null | null | null | null | null | null | null | null | null | null | null | CO_5633619178292454973105169 | 5633619178292454973105169542788057062179247615653838726895023982853068276687050957148715441544759757212930792564949398096499242848265506047219865785798454 | 12525879800166702915509213994222770589993814493513588921196186636465759467321326740949998035291868711557000872888898375640225801684394858117190367517980875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.217565684871,
0.51271010621,
-0.045108508264
],
[
1.386807103271,
-0.96755110709,
0.340369327136
],
[
0.172412101771,
-1.12927573639,
-0.377474909564
],
[
-1.271792332129,
0.16841540841,
0.019863206336
],
[
1.217381310971,
-0.92130250799,
... | [
false,
false,
false
] | CH3BrClN | BrCClH3N | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
17,
7,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__230"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7044098559425095642294494618881621998212201207804766277812698333582724957946526987572735870009449860230991557569137473810827659719436959534582271235437123 | PO_4753830867337008437779360 | 4753830867337008437779360300208882689006259845960972047935522136945459145139488885266482921708912606225000189725930884832504434526787072450338107892673952 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,243.585893 | null | null | null | null | null | null | null | null | null | null | null | CO_8498662437484755141579635 | 8498662437484755141579635407414777247202960408581726581953144803654006085560416773782294476935824817386406477315539316340193464871577586527292026550605946 | 8851466615927823445873678707169623951563320285595528373135356064118904292533094544916028668836718745128251741043289553468585463620705197748615653880577383 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.886658103479,
-1.744573079707,
0.141522580207
],
[
-0.649084013779,
-0.539139420407,
-0.421339747093
],
[
1.133701286021,
0.159369915293,
0.028055029607
],
[
-1.886076662079,
0.689468751693,
0.028189665407
],
[
-0.859126994579,
-1.65162967... | [
false,
false,
false
] | CH2BrClO | BrCClH2O | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
8,
6,
35,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__231"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4414229980708619556556337649642125740301907727009628167886543274572569286633024686948420463310022942529635256012856015989223242362367052093135381104411394 | PO_4657462866286715147700368 | 4657462866286715147700368032428677780377143429828786738256073141750492325927460765599047677491707877027990889921509038902672220184928971146790923855730069 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,392.887258 | null | null | null | null | null | null | null | null | null | null | null | CO_8002749863416286563623401 | 8002749863416286563623401340990176280219890665972933089767322893144218547923288398106407463453929687314007506615525969398938193289032632584143380859058719 | 4623730365010871230303605490170521889747579912832429957888868652364259590790697650721808424372632166613007472215134442228716182697236893238052420670641089 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.223326716225,
-0.181320094196,
-0.093094526604
],
[
0.053264619075,
1.035209817304,
0.466734893296
],
[
1.230481908875,
0.970560302804,
-0.256175745204
],
[
2.231202619875,
-0.478542585096,
0.121266504496
],
[
1.802911766775,
1.84886737860... | [
false,
false,
false
] | CH2BrClO | BrCClH2O | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
35,
8,
6,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__232"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5698654651253303172158228457856243331130845748791358617967824967834834336222025588299125662605556195495984722767701053713000534670507939397381330570941481 | PO_5851406207047547430808141 | 585140620704754743080814170362726371603098657660166300264551984457285702733773458783322046538745959392972931227550794821864055429766542000721324478722716 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,392.488067 | null | null | null | null | null | null | null | null | null | null | null | CO_1036323420344529203883028 | 10363234203445292038830282942505783530554839002956185398400668837723909580812217630677608314141073043638679704925280998293025469213325883006870786898658384 | 2356921352073294146778016325875736956401728938677100301297861026634254352179827134425740289303744313478466901275952733866677002439723410325593167339843159 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.19675945902,
0.48047814287,
-0.126264583961
],
[
-1.31579486612,
-0.87115496313,
0.444318259839
],
[
-0.17225347712,
-1.10643123963,
-0.302295918561
],
[
1.26839687718,
0.17250031977,
0.028960555039
],
[
-0.35266827962,
-1.09648481133,
... | [
false,
false,
false
] | CH2BrClO | BrCClH2O | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
17,
8,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__233"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9913631962791691225308291805349660173387622594732854466412033398488772487615585171759489865916724026522319899607034285534791259124416849682826649200125228 | PO_2777429632079011712086190 | 277742963207901171208619069363223106513668549553719730462139601869139102865351753861306352890093943788713933410765746954076104935115923214644847668006453 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,118.930996 | null | null | null | null | null | null | null | null | null | null | null | CO_4316832895228753910512895 | 4316832895228753910512895404276192058260337690143524005305545179938472382680955724556598552433177153785338093788888500637293575370588497638751970139518254 | 7025806224093174170077444073214613076203226487634177180267385961288432573500138627444288376148047918605294979289500983597261286640844326601120862298164741 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.333773293462,
1.621112501835,
0.000039644588
],
[
-0.610319301409,
0.099125899583,
0.000011166919
],
[
1.275042482494,
-0.030056367832,
-0.000026338898
],
[
-1.409589308001,
-1.434396657505,
0.000019739991
],
[
-2.675766109681,
1.120968771... | [
false,
false,
false
] | CHBrClP | BrCClHP | ABCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
15,
6,
35,
17,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__234"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2875674881384259701338990171246294243694727974707761293234476896151359896269215975372233513842849651018168183822831600894048261923038079346998738973688696 | PO_8600921440931584130112230 | 860092144093158413011223058930562917192674500846736444346139263569365358286750733791624240550227175890607192281303755960434086222514019949564900920334919 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,120.017955 | null | null | null | null | null | null | null | null | null | null | null | CO_9642748942289157827684830 | 9642748942289157827684830680102023620221030611204308937056507050275643983020189636707683566039070624832662036707135147129611433116829513079893012724729747 | 13153463407083428496774573979087317144835537925118563636124085352395363325093965633123025005255433940712874041949240675008917184871392105742006773365981970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.253067275346,
0.377112053445,
-0.000014485918
],
[
-0.026204988903,
-1.438332149072,
0.000019654639
],
[
-1.589400936739,
-0.845569814104,
0.000013596699
],
[
-2.190739031331,
0.759407900143,
0.000010262244
],
[
-2.37925970577,
-1.606711335... | [
false,
false,
false
] | CHBrClP | BrCClHP | ABCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
15,
6,
17,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__235"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9894992844168004898424902298895502165652552352903833683874297151196554975852464667562246300178598658162699442943674964382419026968961913189311274733520486 | PO_1273251058691079830651987 | 12732510586910798306519878534531015965905930545436096664108794982781312785725092253786265759445635938744271451295578068515822914389407249751112000892978847 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,120.008431 | null | null | null | null | null | null | null | null | null | null | null | CO_5214688608659117842722125 | 5214688608659117842722125422800742402726378803090527729660298359912046364633224956455804290969654045015443353825232238476987288011191670386269307642028656 | 7425768292624419767259638845353588398739565176858677189992242316383959578478504477375373365257896995559222478195661835634400298630378050932884139720527884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.916490536602,
1.028161033383,
0.000020281423
],
[
1.564167675152,
-1.008259242756,
-0.000008481484
],
[
-0.097919053872,
-1.148890834335,
-0.000027255044
],
[
-1.442101330443,
0.142639111794,
-9.22834e-7
],
[
-0.47861903154,
-2.177145227844... | [
false,
false,
false
] | CHBrClP | BrCClHP | ABCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
17,
15,
6,
35,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__236"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12630193962617133801100476975657913833285758228717718764395152395131678222876898514937916540707743893500226866885114586960264641317165742920197494929612180 | PO_1491476695768355312736474 | 1491476695768355312736474478278301074652274879696636010856828510950920826549719424299493871150458589573578443031694614972215912668312722859649698794562819 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,152.539507 | null | null | null | null | null | null | null | null | null | null | null | CO_2351739332447772890055213 | 2351739332447772890055213387646610305671407188137897524160457219684953970690006751475420877015768886345720313084265581551932835103345037291716457618023829 | 7714983122212275570881676915707024990088577186956422767763775661749261212061131996710951418148096779660796426733168356686540133905289449509241233634639723 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.294241391379,
1.655157221835,
0.065925171835
],
[
-0.579820350124,
0.015175251766,
-0.494350856595
],
[
1.2960236881,
-0.049013185473,
0.017967209824
],
[
-1.447106329457,
-1.435155584011,
0.08012622435
],
[
-1.352875592048,
1.314020294724... | [
false,
false,
false
] | CH3BrClP | BrCClH3P | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
15,
6,
35,
17,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__237"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10515228617304939489166202666356431748772362960845348986121329087218167530904750439539109906616276286912691743228085251302339672122849775636631541406917269 | PO_1040387633639552339789363 | 10403876336395523397893638730593891883410444750233649243909423579065984548266255766882977672091604262224874381252787610073327450984876273407646109908909489 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,154.672063 | null | null | null | null | null | null | null | null | null | null | null | CO_3293140545121945406388485 | 329314054512194540638848557922908278036748026991223851688446496839076313225482205215372645891658201273832809546110718114489080962204538126002271603054931 | 9426230796495161053053791241438378276960663488335326098957833037964454007279675097037178247213398871182706224564088903245490540686408733793260318847390833 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.886672184828,
-1.914145615435,
-0.55489825913
],
[
0.661815858288,
-0.551223906969,
0.661493195746
],
[
-1.313869849283,
0.227911162938,
-0.068299150169
],
[
1.993749225802,
0.820756807601,
-0.17422212387
],
[
1.895361585836,
-2.32949092267... | [
false,
false,
false
] | CH3BrClP | BrCClH3P | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
6,
15,
35,
17,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__238"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4361853410171819822711638266735222138079374337403396292078738760494925798139691211658003457465280700617094509039936017264143426749063636521898214019110336 | PO_1320434435163407323519275 | 13204344351634073235192752179247918161647024395181958679744372136706793958832494927219206737895203666072808913935838871500038069201280760470758203514842821 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,153.536042 | null | null | null | null | null | null | null | null | null | null | null | CO_8088963987173363026921284 | 8088963987173363026921284753972488595498782903344660730216847181903813468486029805445416132384929535726286352391472538299016708764066798741889080545600060 | 13011655400766186055760309683891954191836945005477813925378423716110512907241717521270979086431619632973154768647579981459018297555275452753519918250877334 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.710160356708,
0.156287238459,
0.012908225916
],
[
-0.292520262422,
-0.865143444975,
-0.074712511099
],
[
-1.356476153267,
0.666395064129,
-0.164179800612
],
[
-3.053572324321,
0.141839454314,
0.07089805177
],
[
-0.436633564307,
-1.034358589... | [
false,
false,
false
] | CH3BrClP | BrCClH3P | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
35,
15,
6,
17,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__239"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4946661345383354828507351635600650749958565036657308182809930647619630564215717098102474251059756510139667522486276329611318449891854244412694912210602216 | PO_6614260538022161021254735 | 6614260538022161021254735654230193784666227005953610100767494126059828762879547549835413419305240808290858641843736445279435143772504854910372032323194857 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,153.577567 | null | null | null | null | null | null | null | null | null | null | null | CO_1990680663384612847525226 | 1990680663384612847525226086215375732796540547665195621491354158299376260326602857822795375198427184107888258767510044258920515530946513318668604263844591 | 5776440899914393712555383761641603657248043206869310799657471282486587923694972001385102757556046246794260612847030134629551266290557130851039503838739031 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.966332878678,
0.309246193296,
0.069143984106
],
[
1.16463496848,
-0.748933597954,
-0.094580174386
],
[
0.014973750321,
0.71210929199,
-0.182814730188
],
[
-1.789772596903,
0.027254207508,
0.024850753177
],
[
0.983961352274,
-0.966214755093,... | [
false,
false,
false
] | CH3BrClP | BrCClH3P | A3BCDE | [
"Br",
"C",
"Cl",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
17,
15,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__240"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11219152596326111062052755660856210682065964488764884403455554475694835564768252951030739294563780707306967824654353649870890040368279242701488464551625388 | PO_1022682397415001845920676 | 10226823974150018459206767904469013021069239380471357551002661415175966117007762739592306822605621906145964270627741924695742462347253709455908225449740478 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,201.746917 | null | null | null | null | null | null | null | null | null | null | null | CO_8690100045664263651342503 | 8690100045664263651342503295263627364649619339564200106790874280033383281352683643749496043781015986387905053938501777901893747931270133686488292492509388 | 5017223210168544349148824982955690124458761694909532815873393823229967755783575051736021086797914338554925654117779712353123984829440462839606988924417148 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.414456255367,
-1.525213791611,
-0.000074294552
],
[
0.615324945173,
-0.135404602636,
0.000154980887
],
[
-1.27469869442,
0.00689879902,
-0.000419178341
],
[
1.372367201439,
1.425401566257,
0.000960753221
]
] | [
false,
false,
false
] | CBrClS | BrCClS | ABCD | [
"Br",
"C",
"Cl",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
16,
6,
35,
17
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__241"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
702863714196151966510729257771260885332034005605214626812451419366004848843230958256859979184735195245703399068713114944555188356868287678213383497147518 | PO_4744756146340778430363543 | 4744756146340778430363543160225200329951803451344390116142516878341975557949059845491272716935733281761653965098260886652259318141657986552622684162045800 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,235.089138 | null | null | null | null | null | null | null | null | null | null | null | CO_1195857547992074129038893 | 11958575479920741290388937268590001193709889651037220286093835214537894457778838240788136910958787728650462296147938844524151008944288484247299625002694017 | 4557388940274843658466615416433940950659133282932218006430118626820750612567473114218235518940772865336736281385768482556939137350770424901635538399071352 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.425606026496,
1.541912478779,
0.069569387573
],
[
-0.580599594496,
0.048251890079,
-0.470260005127
],
[
1.303316842804,
-0.004265027321,
0.020823342773
],
[
-1.385309681796,
-1.456678802021,
0.055747069173
],
[
-1.246281180196,
1.328681174... | [
false,
false,
false
] | CH2BrClS | BrCClH2S | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
16,
6,
35,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__242"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8132156947806675982387842631558756832945721522231614202027988294739839256998489146995199631529900525197118512208502487254455708129920008620771827326036405 | PO_1223894015501098560024464 | 12238940155010985600244649469541963923852478787695534733149176468623603138756175991126767968778740328243167766047217842299881118660622279780815706485217089 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,235.276624 | null | null | null | null | null | null | null | null | null | null | null | CO_1327591670769789989647423 | 13275916707697899896474231829208806802558332529942733701846687002485867763281067884529276519189095878618930156008528432249969844860242658141962494261865172 | 3766375636741218102081339774086450644353985902196167348332034952092372416916384869638740703698716155845304876099463688354303942542411222869736050008763413 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.361528820709,
-0.310425304626,
-0.13132378651
],
[
-0.144614112091,
1.283051586674,
-0.25786769701
],
[
-1.424732524091,
0.634089263374,
0.82059476379
],
[
-2.361662499291,
-0.742223449526,
0.17128141349
],
[
-2.114903731991,
1.478502394974... | [
false,
false,
false
] | CH2BrClS | BrCClH2S | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
35,
16,
6,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__243"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7936128346727919177397773015731468717513918707422604014049708961408560541888858186655776536177450375881839282971648906232653333322418840548997494837253713 | PO_5880694918976711638908799 | 5880694918976711638908799116654468542084246334707828556588440233560779374223690230953082286855934469056199084813766074612096248197629458031703860565767144 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,235.108294 | null | null | null | null | null | null | null | null | null | null | null | CO_1244951826905105607817168 | 12449518269051056078171686526270479594349872367979458526828255351711035921317606088432019434959756122143735258277904030157668869269032990040044530384673719 | 10223922363655146183380867036898412278041011658544128542980785400597548480214098947609053245615088032370657696659282730317620830007886669214334641001051409 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.167132026309,
-0.895720241907,
0.084009851574
],
[
1.424856871309,
0.976661766693,
-0.283478378826
],
[
-0.088694989491,
0.925375318093,
0.668658414874
],
[
-1.519660823391,
-0.172020747807,
-0.054387989526
],
[
-0.443780127591,
1.965772184... | [
false,
false,
false
] | CH2BrClS | BrCClH2S | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
17,
16,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__244"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11710950982199659660411903038796052006963642707940582936544047145501795067680520436563791210291367322507400720814997747854886730356186681040470912517111847 | PO_1301670425425526165168418 | 13016704254255261651684183085610255558334903977765487727723818320016766467229759623590373081720927902031925594740472212888169527158946179791897238213271895 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,028.568922 | null | null | null | null | null | null | null | null | null | null | null | CO_7382707092503110522652592 | 7382707092503110522652592537388439494886213476914578152200739724450681168125699707529971255625135405299338916217881982328888546547694324553312059158654672 | 4040271970859843999963310383426669060077934507282146207516341415353938137286003822972588999896155333036237494577779485777025660705467263203820164810458080 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.617744296103,
-0.091160529986,
0.000769179595
],
[
0.385232922797,
-1.165644522386,
0.015152918095
],
[
1.469649023297,
0.180703344114,
-0.001963182805
],
[
2.838419377197,
1.076299210114,
-0.013185341305
]
] | [
false,
false,
false
] | CBrClSi | BrCClSi | ABCD | [
"Br",
"C",
"Cl",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
14,
6,
17
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__245"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
106507395392695832772430194822948272404470932655913233583793430907549621852146671041881171748180021754478506977789485132602791527727673636815499615558647 | PO_5183114324017153178957332 | 5183114324017153178957332814372854355385276929556935679885401589109138363186752522893648542118398918684148921416610774328841040937351279770844478990278354 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,028.582419 | null | null | null | null | null | null | null | null | null | null | null | CO_3664407796578144670720449 | 3664407796578144670720449176484189296032562385332863989789230466343894917352266316311914570725032359154495384393302240706837198257411342147908609319914229 | 5940211548445063780485941323932268006147060210520466234318857320121163648729558152370862947039408042751127843082531361647040174905416481429257258278607293 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.027806745965,
0.244651359714,
0.000311634333
],
[
1.360648693165,
-1.031650644686,
-0.000817828667
],
[
-0.056962892435,
-0.045952682386,
-0.000040439667
],
[
-1.815321333735,
0.264307000914,
0.000157987533
]
] | [
false,
false,
false
] | CBrClSi | BrCClSi | ABCD | [
"Br",
"C",
"Cl",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
17,
14,
6,
35
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__246"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1070040958539443214956740544245839940450217898454453450066315943769245871039127906132194241844276177758376640502812053305509761778321743401479491640760407 | PO_1024825818489266538646839 | 10248258184892665386468399326140549232394755853804087144806646972489028982174945618829279158082667342306629361306983421698811862241282844324808362033520040 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,062.189596 | null | null | null | null | null | null | null | null | null | null | null | CO_9986748487259125803341124 | 9986748487259125803341124891629662294051128838342230989198384888028022795356060456385608273691305633604505669325398932136381500107922836241411992484004064 | 11372024426395007216165623961348269011938375318291227945543841261449729663014558115015068421947110912762552937386235726653917737598308270919725173835691830 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.475428381705,
1.57939546988,
0.000020418879
],
[
0.607138389205,
0.08622772598,
0.000058547379
],
[
-1.283576029195,
0.01735788678,
-0.000144084921
],
[
1.401488965105,
-1.46035954822,
0.000288344579
],
[
2.956660252505,
1.57699821228,
... | [
false,
false,
false
] | CH2BrClSi | BrCClH2Si | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
14,
6,
35,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__247"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6038464156863934040538215201543063108174205504364186656266111243026571314355007206037590949207331190699071310974596005536184862715305298543688711992286620 | PO_7495369779818591062214669 | 7495369779818591062214669965496473868569096213084031415366141585755648820423961530228401004614665596127632616188480090205149085358188156412010517704330830 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,065.487589 | null | null | null | null | null | null | null | null | null | null | null | CO_7879834624993530224074973 | 7879834624993530224074973262900772125408360165959488182982479054261808931026091095768923775764954189663737352135966441299899069322808189882554329559218777 | 2978376625958761546794527013818085684915601394983322263411363058695255896068767756943259641653772777107042797851053992463201947645497660784438510760035820 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.116424404277,
-2.222867513589,
3.81981e-7
],
[
0.695269331877,
-0.585396345989,
0.000002783181
],
[
-1.356676447423,
0.193935177811,
-0.000008383819
],
[
2.050083482477,
0.952657041211,
0.000016588081
],
[
0.345267147777,
-2.994673429489,
... | [
false,
false,
false
] | CH2BrClSi | BrCClH2Si | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
6,
14,
35,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__248"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5375017499487889802163056509853320994874560133125713094272994519824536701430811351715951444022299895587505578467710772329333005240235827638811649464961401 | PO_1607716166100131360601229 | 1607716166100131360601229921416799963420183662112340669083105767451036308029741559014215571232549815127983957904344696004803614176434671351090277657596118 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,063.76734 | null | null | null | null | null | null | null | null | null | null | null | CO_9021271968474871032664717 | 9021271968474871032664717528980810870742665108290833413119200336522255667056484370422465737103235281290592488343505279219276222989043182246213418998543159 | 9966694359554640576004229407891042650209936362531906682234088432119088997870692139304916075573295763316574947191725620660099489316045014520546742356063987 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.440692718703,
0.331293898993,
0.004821280712
],
[
0.100090860197,
-1.234688259707,
-0.016195145488
],
[
1.778633769297,
-0.902500100907,
-0.012430886488
],
[
2.501515441797,
0.674823074293,
0.007999589912
],
[
-0.438163786803,
-2.611945046... | [
false,
false,
false
] | CH2BrClSi | BrCClH2Si | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
35,
14,
6,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__249"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
126259534503178237741565024039823000551929866837456438417536174605649430427819575196676375873647345959616314541577262723406563015148126749055370209214444 | PO_2462894569554294784648058 | 2462894569554294784648058263982119999583069949461515534719637121670458129123048827137611505116546838415409903411846306222191868626191061846960927891726810 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,063.914009 | null | null | null | null | null | null | null | null | null | null | null | CO_6625352941632809599211290 | 6625352941632809599211290411861099295105776938797617852129451228879437398763574133062702244140600430874122954531633059013424314319796036860730619909904139 | 9958879605377639955281557736640270772965177788706761024007018895593838888792608675430239093518240035106050752214843316687367240629534068968152095057668678 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.479367687863,
0.327330781393,
-0.013930805926
],
[
1.190960139563,
-1.265401679307,
0.035861666274
],
[
-0.507032839337,
-1.098422355607,
0.033700468074
],
[
-1.453256354737,
0.528699969493,
-0.013388336026
],
[
1.891930915763,
-2.566236020... | [
false,
false,
false
] | CH2BrClSi | BrCClH2Si | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
17,
14,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__250"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4526511291716721529506684403785028416169652439016571769389293931787258595797466057139332126075881789589989798655089895001815543515514970402971037847639243 | PO_9023581170656499703901555 | 9023581170656499703901555973406582606697126121775043735206200127074498475500462023285380009311313550349187398488645237406989187597972227019262070426151849 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,096.751676 | null | null | null | null | null | null | null | null | null | null | null | CO_4187704560161363115967370 | 4187704560161363115967370532790650664403914439470945976918021747648540984976020424962862877961718288634381564912555001496492573316308403611709216856372914 | 2941035255967907505035420948111839962327696120161493096778096016332636890367517508153670266926828473473101816614354664638853854715757586382491347365551835 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.417562229825,
-1.601552211077,
0.098399357799
],
[
-0.566423578325,
-0.006801695977,
-0.530531768501
],
[
1.298438504775,
0.010460530723,
0.025844068799
],
[
-1.445507380325,
1.429740584823,
0.070588677099
],
[
-2.831772890425,
-1.58803651... | [
false,
false,
false
] | CH4BrClSi | BrCClH4Si | A4BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
14,
6,
35,
17,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__251"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2498195832765022997419222659549048990917597937974619284948303350365504058446446025915496953679185152488171186534971991417162371081613656071833106900555883 | PO_1325971604215711478600357 | 1325971604215711478600357753230113580756530165256454496037442617062836595784424984839664734959594213598205925588189140775277973966022578153279825578778837 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,100.364341 | null | null | null | null | null | null | null | null | null | null | null | CO_5460787512651261033055040 | 5460787512651261033055040101728473334243708380523697151443522935187511878485955176829009047077624491573455331405068326412211845486654436396538369022323878 | 9716698099879878708514118524266380212078663398178124252559307130596564347464173411174795064563609223615319822876953826511071113957395797573579006807428316 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.933966596221,
-2.171463641603,
-0.359661049496
],
[
0.655719394321,
-0.537101179003,
0.485809304004
],
[
-1.354948917279,
0.262569124097,
-0.060318196196
],
[
2.106245479521,
0.815909586297,
-0.140010495196
],
[
1.930760778821,
-2.561070796... | [
false,
false,
false
] | CH4BrClSi | BrCClH4Si | A4BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
6,
14,
35,
17,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__252"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5909344166826601869443536134838188455236073720770545153690902277165067498506787589145446098622150957116312872196764509666653791824129221405697364327746590 | PO_7864288447538497553297661 | 7864288447538497553297661523613859149191769621585217804027633783482622415802636480777930861926004939414710719270104729898918032764987950370138547028847205 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,098.473558 | null | null | null | null | null | null | null | null | null | null | null | CO_9205168506905002849608284 | 920516850690500284960828426357943414518221397565391287422734287022652015211365134680730977315294566284146116075247238272529250454103945434789816431149706 | 7900661722041967418920218447520770911237220075603883037969737384512369312441218628726630502257376088375543141317269091499302534982258106955490842943058100 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.783927343876,
-0.113776853589,
-0.000544199389
],
[
-0.297106061324,
0.718951567311,
0.000280860711
],
[
-1.496726417124,
-0.741709814689,
0.000229654011
],
[
-3.167477525824,
-0.073337816089,
0.000891228811
],
[
-0.477219160724,
1.53411099... | [
false,
false,
false
] | CH4BrClSi | BrCClH4Si | A4BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
35,
14,
6,
17,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__253"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5250124889285767526243121382402059753825974675494866204243276836504276540542459193225882545003339713241430564491564803408902928440862614027281524849631105 | PO_1038775181346579182356184 | 10387751813465791823561845588094600869253855912124765450701207571280527344419774299840892925019012753656938036171206669209278129708132035950773554708954371 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,098.616309 | null | null | null | null | null | null | null | null | null | null | null | CO_4220806297899768892191239 | 4220806297899768892191239755079776242772671080666666374987253546508235172919494212865848215969695745746275778720679271104387257180818937127684634793056979 | 2601832953187551638955478775971702448314917479106946719234440252804613611141879124014680803541202969668195278273418400628641553635506591411110112707467174 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.110381834896,
0.262230863595,
0.011065334503
],
[
1.210210031996,
-0.606688243405,
0.003451628703
],
[
-0.055756367404,
0.790918176695,
0.000760297103
],
[
-1.826713560004,
-0.021259840205,
-0.006338756297
],
[
1.080846779596,
-1.4267457292... | [
false,
false,
false
] | CH4BrClSi | BrCClH4Si | A4BCDE | [
"Br",
"C",
"Cl",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
17,
14,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__254"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
10190025838220717903027163548291479741520496735769375017907405509940656685209918200294820075832933978295102072796957260398582714220592973252616530691336882 | PO_9210107646432147844804020 | 9210107646432147844804020598691637416827622547189578690501203907262457534980005541976561664957880725242848198628040228662149070789447297291401586750752955 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,232.112838 | null | null | null | null | null | null | null | null | null | null | null | CO_7314583756014349815706948 | 7314583756014349815706948143482113844965772377755747939930884979640409659984882759533696629423952062071386354487796698197433139411467827597843071704744548 | 7357821030805737594093356809748216506546298467022971034217300699161585312734245379703519475746334843546907517094121437829932551405484080107254441445354578 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.413928468281,
-1.439302050859,
-0.028843659944
],
[
0.55541487687,
0.037991548737,
0.620405098017
],
[
-1.303178531191,
-0.002682655015,
-0.008677641797
],
[
1.410008034813,
1.429755183637,
-0.145009371254
],
[
0.6076405506,
-2.361948367612... | [
false,
false,
false
] | CH2BrClS | BrCClH2S | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
16,
6,
35,
17,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__255"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4057766593661464011044072193347164298345471502870364057349185351596969355542197722377549650695803254180006812362066704259065905116187121796451656226842133 | PO_9731211244856384901623871 | 9731211244856384901623871186014111595689559849396168838484294128314592538289085059861655884873529280894870814311479371462023876133585326204249347654275263 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,233.487911 | null | null | null | null | null | null | null | null | null | null | null | CO_5912966725392301338184991 | 5912966725392301338184991733677402923819773148600800763068318608132452599823756762168117760791079132700094683809952485459159445807961026849542243666834733 | 4661791458352326032754121426389304215990229163232337114582396823194765391693518392633584806601159588753725705305023730622858933628827526978717649300552514 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.943087895381,
0.318673367295,
0.191602065318
],
[
1.027196202017,
-0.938437535322,
-0.306945515255
],
[
-0.361206052117,
-0.777614980226,
0.54560108156
],
[
-1.679829558553,
0.395163405737,
-0.069711578661
],
[
1.575532776477,
-1.9122144112... | [
false,
false,
false
] | CH2BrClS | BrCClH2S | A2BCDE | [
"Br",
"C",
"Cl",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
17,
16,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__256"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9010725724578381280113475279040360421830872716651629143367176547317560529551692560753247236478093692971870176589104471754921398669661523021975469332277738 | PO_1157897065936180474704966 | 11578970659361804747049665537840821982372254392811751261852233584078784130752444616210453350750699651314767216025837068284555608646268512963137251770079392 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,264.811481 | null | null | null | null | null | null | null | null | null | null | null | CO_3642781091884219427513453 | 3642781091884219427513453052089006330130558630726368553977410349147902512419978880122484303473918702174071098536456088506785519754367367734023614581636662 | 10463451705776150745953646889492935742378907940881021864101892770589575650680900710937251116810682124754756339571449990665125217752041253390863918688912568 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.171827153761,
-0.459363780132,
-0.027083895627
],
[
-0.276941039022,
0.398279585069,
0.644115206921
],
[
1.113043348139,
-0.764789449761,
-0.053727776372
],
[
-0.235946395743,
2.038014844718,
-0.061883117762
],
[
-3.196530329908,
-0.921680... | [
false,
false,
false
] | CH4BrClS | BrCClH4S | A4BCDE | [
"Br",
"C",
"Cl",
"H",
"S"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
16,
6,
35,
17,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__257"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4519643076662772523442372717949490256155843302219900391499621960212286001315376899909131026693677412379286757140607515783623217258956920983991601594914783 | PO_1182220619414584336085550 | 11822206194145843360855508659916997256943637054609164328372947683958040510083729255934967018286339598689624105533248792885116469192531197921824688283683280 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,856.612242 | null | null | null | null | null | null | null | null | null | null | null | CO_9348223552737357825054405 | 9348223552737357825054405684143229263444691888838927557627618595614386054989872014906000137034520796420220526828969876669861628840737066832088057543395060 | 9209522424371035392331165540183221829613505370716676218785175398135579473681023929120091619350352667649662484394060654320475517748505256921351569808408797 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.555488880006,
-1.086280276513,
-0.138663856902
],
[
0.983476770906,
-0.000012192013,
0.392618232098
],
[
-0.912561155494,
0.000007806187,
-0.011892027902
],
[
1.555507224606,
1.086256799487,
-0.138643073202
],
[
1.103494982106,
-0.000023537... | [
false,
false,
false
] | CHBrF2 | BrCF2H | A2BCD | [
"Br",
"C",
"F",
"H"
] | [
0.2,
0.2,
0.4,
0.2
] | [
9,
6,
35,
9,
1
] | 5 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__258"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12233001041641295747825318322106860332705957433759585837943315107964790164877498411503003259748497262358860095366482527626275620338099674481919850914815901 | PO_2014235518944225519918421 | 2014235518944225519918421896787659671373141246521911736914658300417859440950337101712353850007691924796567523706397506932323740663267060970038732867235363 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,211.587861 | null | null | null | null | null | null | null | null | null | null | null | CO_1948076995680844677701295 | 1948076995680844677701295978204506299803461925707271508525277557656227996510225909436168543441325420794572951696203567697116061863256080785934874293471229 | 8380428025032973066105560126504626088157173352140622557123720411835398235978981095896662888200798908429399380658515454569781912146024706337936752156993908 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.016686342636,
-0.392167379591,
0.000046513626
],
[
-1.130681406836,
0.634272622109,
0.000124905626
],
[
0.689368407964,
-0.033531790091,
-0.000035288874
],
[
-1.251157387136,
1.233233899009,
-0.911009890374
],
[
-1.251074247936,
1.23302320... | [
false,
false,
false
] | CH2BrF | BrCFH2 | A2BCD | [
"Br",
"C",
"F",
"H"
] | [
0.2,
0.2,
0.2,
0.4
] | [
9,
6,
35,
1,
1
] | 5 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__259"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5739343614417864771532138148835462385098116374392099180318227626678696033086774797958971530877410660874155092064811339160306653983369315063942647137056661 | PO_1303427642446895737591792 | 13034276424468957375917922853204960830275525966722084626812528641308268361728692997329579792480520980708014833236702176449258377856396268944957908816618844 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,464.856666 | null | null | null | null | null | null | null | null | null | null | null | CO_8577480651610925284717575 | 8577480651610925284717575232115767404420623922430958341333290590756160856860239107081285932444344737574877029558571066581705247927784200464550355914830671 | 6666971931946163758790734354118919573557376980889695803617234992500730640740586664860422582673870374301372864261609319193804457045426536467543038582788321 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.780686252132,
-1.102588082589,
0.00001945791
],
[
-1.043227234532,
-0.101889417689,
-0.00000206599
],
[
0.860773807768,
-0.033810807489,
-0.00000552229
],
[
-1.538271588832,
1.121954311911,
0.00000868031
],
[
-1.242602553532,
-1.9693419346... | [
false,
false,
false
] | CHBrFN | BrCFHN | ABCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
7,
6,
35,
9,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__260"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9594917787625776859715664545566871563927765706761264847153986776400768986076648495008158070129538339356086150058791333330432828639409909947761184403239178 | PO_1857233127720207736794649 | 1857233127720207736794649617433421849094262526788688533821824739811747438157564591339357128939118830152686922086233699863979794765312218332828494420681281 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,463.942962 | null | null | null | null | null | null | null | null | null | null | null | CO_6660104060134320891415220 | 6660104060134320891415220366287093103759020562981235461041410941187737468455222087776549722837303592315020255191163700455895453126442928730767832974161445 | 530929544356237338112038017766407891421095211068852847027836839731517138495949164904243119723738460380522034746687557038235608855550405632163234806477965 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.872230919379,
-0.128114589791,
0.000021603109
],
[
0.549895662921,
1.093826411409,
-0.000045428191
],
[
1.701235906921,
0.582720384109,
-0.000047412891
],
[
2.006407493221,
-0.707604039391,
-0.000021026391
],
[
2.581217043521,
1.2346989135... | [
false,
false,
false
] | CHBrFN | BrCFHN | ABCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
7,
6,
9,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__261"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7004177100223599434846282138063232497568734782188861433957198861375077834633462377084116365846080578563904377205130243417024771238762886230695396265367141 | PO_3788398415365752049030625 | 3788398415365752049030625940589220129882049457457306080716217003656714380979139391159596784140794041944426316905135586389600551922503119640733537354645269 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,462.736817 | null | null | null | null | null | null | null | null | null | null | null | CO_1130435447344889983538117 | 11304354473448899835381178597733131979565240639128726845575691958948107722750137588473083937580408162016666953327588209517552309129301798873137708683079298 | 1742377970281553512336017879340231875514848515792999372071793567903149871067783177821798387824905874298588467767933732918521831780418671845459785792548541 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.952275720119,
-0.750468681097,
-0.000039772835
],
[
1.833471594919,
0.618690773103,
0.000025454565
],
[
0.620851728519,
0.989459452703,
0.000040882065
],
[
-0.895426297581,
-0.105967943797,
-0.000002334835
],
[
0.447472971519,
2.06725805290... | [
false,
false,
false
] | CHBrFN | BrCFHN | ABCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
9,
7,
6,
35,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__262"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9369866569078192557280339678455944727165730908292952024615908897891249870087577120149652388756050614945412179070514072335445636307090240422350414082571797 | PO_3505961018157018859861214 | 3505961018157018859861214862903314034099005237509776236186849031868853854674712860674064930411602654361006733860316072867604368338273782557237812198526339 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,498.31799 | null | null | null | null | null | null | null | null | null | null | null | CO_1149720116674512936319127 | 1149720116674512936319127525039364809191921485780817638295289441074066412774371393677016768343357955270508044802389865649002923860068953801790318376117422 | 9860555692230550244776461850249065365057721081490777688598757177456474841806606756045394006546246802184045698878308091457664145584004216445523981145793836 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.776326872103,
1.110611315996,
0.115092838585
],
[
1.062871223803,
0.032310255396,
-0.410673425615
],
[
-0.904272117897,
0.029230256096,
0.031958842785
],
[
1.551207334703,
-1.129727916504,
0.078623011285
],
[
1.660879545503,
1.179901102696,... | [
false,
false,
false
] | CH3BrFN | BrCFH3N | A3BCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
7,
6,
35,
9,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__263"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7155093253679346185550051031522402306767400103121823912447919266872380356381538077481907374339369667350623938003219237633382364243518015249366718941471235 | PO_7822859979360767272233364 | 7822859979360767272233364063301900035711448090858452140656189140020890548826562362617737466173390565309826825274792213165931095328207226948937886097725420 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,495.107591 | null | null | null | null | null | null | null | null | null | null | null | CO_1339703366511887325427042 | 13397033665118873254270420375444629247776096417676974742459028000657753407937660596861319686839282522548364473784845141720659528116181474264425243115997034 | 9193692825660239270995482608771980383792918409497395199893857578097856347598176338178001937161961241656784627732235741087986398627665516078136907661807094 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.630337681821,
-1.19662098022,
0.10725400032
],
[
-0.970898067221,
-0.05214547912,
-0.51972327468
],
[
0.865498064179,
-0.00676348882,
0.04215335392
],
[
-1.562804080621,
1.05774635248,
0.10314654322
],
[
-1.181328440321,
-2.10383768862,
... | [
false,
false,
false
] | CH3BrFN | BrCFH3N | A3BCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
6,
7,
35,
9,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__264"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
772810964171086298140096578042720172508515681657702325080160159215736193724835525722053132987482825233730719606107467527536965940323006572874775181119360 | PO_2734202125542862116047624 | 273420212554286211604762405260435386467166703994017147860909270870946117295287973775172182992203594455937249985179937605401709916869560223072068220917851 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,497.210242 | null | null | null | null | null | null | null | null | null | null | null | CO_6377649853953379872344535 | 637764985395337987234453503091447799179241821290113181396474972077349836570446600476726072161974872165334238463006918148316283519074579073831326390780147 | 5451122374549125528681856970847794372682810242576520360871701362593882599198353404538416140848482430666111634910469110931555765794253873061140141002105358 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.945082407571,
0.128787612706,
0.011133797619
],
[
-0.548281394029,
-1.016484677594,
0.205765277719
],
[
-1.717846436129,
-0.510033167994,
-0.430897975981
],
[
-2.186301855829,
0.679017028306,
0.104833818119
],
[
-0.698591639229,
-1.06550755... | [
false,
false,
false
] | CH3BrFN | BrCFH3N | A3BCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
35,
7,
6,
9,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__265"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6263789452770684251498417158376805081349885852799942660486223499446281939004022656666698263623891190519275205944464925479307200983298702060033697084929403 | PO_5761689119481317526324945 | 576168911948131752632494580682990966306954454117977801457282531940002777865980633414996175049678497113465304959581614346248745699661128580911355757797067 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,496.069895 | null | null | null | null | null | null | null | null | null | null | null | CO_9369366223119110576598900 | 9369366223119110576598900385549654238499964542844179264051786984329351261587653434731180466052634598988461408383512521819952961388574540379610365724253633 | 7991150546390093559505834250903815704942986399828893758881551045103281309817659195766976977693150280307026905551900061319332175522182389868832907253620526 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.165678115783,
-0.719109249577,
0.117057686181
],
[
1.815286277683,
0.552360047823,
-0.359269413419
],
[
0.642108522883,
0.966408506423,
0.320429333981
],
[
-0.977231143617,
-0.113902473677,
-0.013702778519
],
[
1.613073035083,
0.37209447822... | [
false,
false,
false
] | CH3BrFN | BrCFH3N | A3BCDE | [
"Br",
"C",
"F",
"H",
"N"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
9,
7,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__266"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12799403796717346117749302686388245584203687919380729595970196542691746469902140558349685725061926273899726289346889575901626008801614043081065075863516042 | PO_6212214447846873089304087 | 621221444784687308930408769271088479694177121533044368073008439101806751652687186986042585364566016331853308651864043712526730824614999806539083337108057 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,615.298841 | null | null | null | null | null | null | null | null | null | null | null | CO_5324851459052583431671909 | 5324851459052583431671909512275879806937463628513709921695532975988606265963294196157663500019038637244507879255396495275497772888939094830273149133290458 | 1373258190283305490744852696714065382425951334658296920187477620565558179559060559081439176880351624655479258326155955636515570185504780783339376918892365 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.100254243433,
1.674378999899,
0
],
[
0.118625275033,
1.029915775699,
0
],
[
0.025590701933,
-0.865175678101,
0
],
[
-1.107543168667,
1.533691413199,
0
]
] | [
false,
false,
false
] | CBrFO | BrCFO | ABCD | [
"Br",
"C",
"F",
"O"
] | [
0.25,
0.25,
0.25,
0.25
] | [
8,
6,
35,
9
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__267"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7991068304347276496654192127079145167498932237055838631006112348976536257843892927446234882202819762694598812406709597670098597820862875177256660920405912 | PO_7254130126672059690867024 | 7254130126672059690867024732367817400901516974098929416597697708744211092314175926236618567365895208696831298771892314859073689285446442600479609120593530 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,648.161651 | null | null | null | null | null | null | null | null | null | null | null | CO_6712993323217471314873015 | 6712993323217471314873015276854947144798736521512437649530513593905107509488421150935660735010101134372597695131866624577588287073303123374274574594320715 | 4357071029807219652058747761915173788040055968851662865315610731331473761014984545417521452235383186879635803096526041125780521823100251768827360326994213 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.66285553438,
1.112964587707,
-0.057313374393
],
[
1.02366759208,
0.026498758507,
0.418976215007
],
[
-0.89762788122,
0.026490615207,
-0.038327650193
],
[
1.54178864368,
-1.125042866393,
-0.083297499193
],
[
1.55851092308,
1.136092418907,
... | [
false,
false,
false
] | CH2BrFO | BrCFH2O | A2BCDE | [
"Br",
"C",
"F",
"H",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
8,
6,
35,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__268"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
231599912978763232299285175637936773031541006951638660656675069519288380442849746111504190734290886325024991435229357265145222732679382733396984156091206 | PO_3524632680438566977995609 | 3524632680438566977995609795795722109675388076108855772850570355637167692577180851758990590650061191688228075239661633527676683377135788633358478911645383 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,646.419224 | null | null | null | null | null | null | null | null | null | null | null | CO_5156655713596211315901206 | 5156655713596211315901206250851258009555180590458788834208047046446067591779171216714415368326546226326018078872039426566340372245525884789659486234151571 | 6655975796676335599956791624316025921799051073421682006481583555299870985594184269214857509246133838261345671893068328524487084253649088400870852633951242 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.937300261298,
-0.131690358299,
-0.032496554823
],
[
0.539134105302,
0.920079265201,
0.345436328277
],
[
1.674335453902,
0.526125464601,
-0.341356878223
],
[
2.175703173902,
-0.651930340699,
0.142307317677
],
[
2.394116626002,
1.33430256330... | [
false,
false,
false
] | CH2BrFO | BrCFH2O | A2BCDE | [
"Br",
"C",
"F",
"H",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
35,
8,
6,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__269"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5738517039818383382500373585140940434791163392176019158153063440072516149234074005865614662776711840701156250726204839525309786051591237233615566070641640 | PO_9659697373954067201990226 | 9659697373954067201990226939757943582672249305845323817787873548883860146446164036019830317642519582839559130768400306119822131486723079007326538152711086 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,644.278205 | null | null | null | null | null | null | null | null | null | null | null | CO_1232098206071962661572748 | 12320982060719626615727483449235155736676106627463144438304592886981774861809923937179612745969099285118385140290264359198490522217526854653992047152653373 | 10069183582577350871780143737832187861962489017998804488923769180291173462554867824666781413659475070003791605456040564009567181727607985677365819155765588 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.151605826491,
-0.7381772026,
-0.200887369308
],
[
1.740726666891,
0.4779195219,
0.396111298692
],
[
0.647521751191,
0.9070517576,
-0.327127897908
],
[
-0.986066418609,
-0.0927706638,
0.035521746792
],
[
0.826858168191,
0.8593064487,
-1.... | [
false,
false,
false
] | CH2BrFO | BrCFH2O | A2BCDE | [
"Br",
"C",
"F",
"H",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
9,
8,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__270"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6524832305237110717171634000864257377508912382311785238289333741115523805870398627896415537834599547396045652795998607548995657887013102610633951754971564 | PO_1000955377900614852514604 | 10009553779006148525146047711715845817494046559648640070912806093519397715591241061752717102693790573277804675213399107180343607197164542633550191512363929 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,372.265354 | null | null | null | null | null | null | null | null | null | null | null | CO_3369285703436283422047965 | 3369285703436283422047965198865563540756789129675315956650489193916107983823278919231736205040452282494974623639043025621419307957656709232553704424142584 | 3930220587694633957954644306982359473727822702683304068121875710872095683878295072651352020641654136098974170388354138847767853344562893090066079353848342 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.979791713657,
0.712088056024,
-0.00000587693
],
[
0.690349176059,
-0.372267043004,
0.000012905809
],
[
-1.107295129034,
0.189291527977,
0.000001442532
],
[
0.779358673266,
-1.693969383557,
-0.00000379126
],
[
2.950445741872,
-0.342024515875... | [
false,
false,
false
] | CHBrFP | BrCFHP | ABCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
15,
6,
35,
9,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__271"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
9043418914668101878434898760136986451801761444229643613499377677804658027029604150224487392683690133283514865378918420743351926120287521418569812048774906 | PO_2863709468692682543764667 | 2863709468692682543764667095066803437649034114687090940514136733009422847213998006323758300419270744491167377152621245463650566193769657469445444619060389 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,373.190024 | null | null | null | null | null | null | null | null | null | null | null | CO_1316141537928457953971450 | 13161415379284579539714508509939067757307805081322494216033257783690969993151632193572518100388225114132497705295926059646556914267081274110789520463125894 | 4014765500150587260498598770628534188630731219896997791853803723198901591364831293606089272065513516032770478594286246902235572131660978635218252662962408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.068327990186,
0.19256370753,
-0.000024103475
],
[
-0.683321016401,
-1.182560835502,
0.000036419924
],
[
-1.964839345779,
-0.103938916921,
0.000028138351
],
[
-1.924106228356,
1.220314595923,
0.00002166782
],
[
-2.989237582475,
-0.5012888868... | [
false,
false,
false
] | CHBrFP | BrCFHP | ABCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
35,
15,
6,
9,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__272"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6858823523426771483453044064895362071765387286181519996158976152196695381745609415445693505283412729634953113574751698845067952562380035462823665261536739 | PO_7951071174293328139011428 | 7951071174293328139011428831334258208073589459544610433655215126970455512506712505671744482962485958180303865270438919798220729816570747912061009634038477 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,373.535336 | null | null | null | null | null | null | null | null | null | null | null | CO_1183288426582053525548404 | 11832884265820535255484046384505764432851593904963124779260290908502365356781240915920801208085564150168857017737816315535800605753927028783345020785130792 | 1605410766268598328500300317513191131322794169930168102682959421777189678935936181972486937049825518098252689467467587863111391284072656257406809335631413 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.77286914099,
1.195035149945,
0.000074030988
],
[
1.910161345643,
-0.437846306157,
-0.000036058353
],
[
0.334661535058,
-0.966102139695,
-0.000044814252
],
[
-1.229580085783,
0.057232431915,
0.000004277416
],
[
0.172561998335,
-2.04943808167... | [
false,
false,
false
] | CHBrFP | BrCFHP | ABCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
9,
15,
6,
35,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__273"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12683841443501025117328481576819060193248357392814969324336964131193480713777204849139979067112830674797332073417917957879837755280597961514567044768180328 | PO_6276997211993866446409594 | 6276997211993866446409594400850376045384595268385884044214902798865237721067780550349967540001706005646096645329853366439595226865962009412735972379397662 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,405.936695 | null | null | null | null | null | null | null | null | null | null | null | CO_6085365463623131454525402 | 6085365463623131454525402439986601964666756415792529601937832306774202442498615782676348675391859437842192715650524598297386484877797116642204228241896825 | 10221300840886493531144064103931487971300819268471412153262860894647566151620406873825164166311192435259183021553561999106150844000694687234662974229053477 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.927924351212,
0.792841137577,
0.034892037176
],
[
0.65152762621,
-0.494162239894,
-0.431625770418
],
[
-1.127665882471,
0.174303096003,
0.009242003078
],
[
0.839674986929,
-1.694713815423,
0.186943063996
],
[
1.792596755472,
0.579017359522,... | [
false,
false,
false
] | CH3BrFP | BrCFH3P | A3BCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
15,
6,
35,
9,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__274"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
13328730781365542797397246209890639830065435744379835097547173602524007062485824316813450048088123710516864719431858025494020934041658155936486140765109588 | PO_1148921999836082007204207 | 11489219998360820072042078514920146729424228703696951617957305047530955810175939017825454608376252254830147814369314658855528040643755992027233443492929618 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,408.2858 | null | null | null | null | null | null | null | null | null | null | null | CO_1226538292828150528108625 | 122653829282815052810862559319131560160854660952728989044855944626478556461582962948529497921173782561297293338855095543739624048260573250528068978318171 | 11064322276926530567130460927169223837552895744919660804865576237277744787339242660249523627251511510653469327093645725693427293053958093982707886383001488 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.666258865237,
-1.282108580175,
-0.636584917685
],
[
-1.145824449699,
0.255974114353,
0.214167827643
],
[
1.059934369605,
-0.143087180667,
0.308503096355
],
[
-1.198135259857,
1.239428519308,
-1.10177027246
],
[
-2.733898733879,
-1.17998562... | [
false,
false,
false
] | CH3BrFP | BrCFH3P | A3BCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
6,
15,
35,
9,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__275"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12525468312163643456124051037925061833684001439400198245277664006015350896409981765496049160991460369842225767308720129090755026791582325890730616770257848 | PO_4766128407214473674191326 | 4766128407214473674191326959620352245725915989121952370469132711623903077140547031736095805384471129050167139405530024860005007307500443012445223719364724 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,406.736574 | null | null | null | null | null | null | null | null | null | null | null | CO_1279767908604965094276429 | 12797679086049650942764295489699129033900338332464290115148624128046571819855826293154223930418225572615876242883751028863884997178485671790958645039683059 | 10558916383938812102977054329991414174769279252057280322176748558820577610771099228945400366614422383013506752918653212013766814067058510021723623098960206 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.04945778615,
0.151321285449,
0.440325193715
],
[
-0.43172570975,
-0.952241514119,
-0.827020113925
],
[
-1.776535112623,
0.325281030851,
-0.947258269794
],
[
-2.265837030902,
0.751119720971,
0.265856588376
],
[
-1.052986809514,
-1.6643538178... | [
false,
false,
false
] | CH3BrFP | BrCFH3P | A3BCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
35,
15,
6,
9,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__276"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5686503715675369618222430908795196427908031702377995658406331001996930222478314061468127581730574649164115566040911970153491689889519712104241186662732545 | PO_1184024013896614814716336 | 11840240138966148147163364763222212006441335499758611612088125655456686497514865840710460525740401268921564572273261593469594829050342756686301028663484544 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,407.06624 | null | null | null | null | null | null | null | null | null | null | null | CO_1289965279559082403613799 | 1289965279559082403613799703805095127851426777637529390355739633852309776162356824423506508051365242418736014971734028018888948435928649193270120767126109 | 6033136004260737679503878852080019216552776772010114061538585630479049700765135350747068930318170072619785299728656585301665054309529196667680667422345500 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.928104705118,
-0.400764042196,
-0.113776677843
],
[
1.591684956768,
0.551778924957,
0.102115170097
],
[
0.332054019502,
-0.811797258484,
0.152133110011
],
[
-1.40773308543,
0.028991585197,
-0.025310620472
],
[
1.361379654298,
0.856374887458... | [
false,
false,
false
] | CH3BrFP | BrCFH3P | A3BCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] | [
9,
15,
6,
35,
1,
1,
1
] | 7 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__277"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4188747068783994860725061771245321099811314198201185439891826506890687637994341715114676984272762970244299428960910123679628115505519293869051311809524576 | PO_7439553166563367100560525 | 7439553166563367100560525319044990886353702741012306570137989376431990540976569802658949344284360403297715388154928637530278130468008106720666027986155645 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,371.864013 | null | null | null | null | null | null | null | null | null | null | null | CO_4201032412220116259091397 | 4201032412220116259091397564645569234344550533642950597770805846150196659485584891620250134184936572592521957987042438508286190562978137773731291790379983 | 7787259295345280379139091283566051289752696209618764190760319338489894416670822204006345242702257028577879857325799139648464481340204437679371951964206178 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.455495001155,
-2.549671101276,
-0.000001328007
],
[
-0.153570882575,
-1.075696216521,
-0.000002326688
],
[
0.39291352889,
1.062498944016,
5.89438e-7
],
[
-1.751781926499,
-0.909839887404,
0.000002055188
],
[
1.551563689306,
-2.630152532269,... | [
false,
false,
false
] | CHBrFP | BrCFHP | ABCDE | [
"Br",
"C",
"F",
"H",
"P"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
6,
15,
35,
9,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__278"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1741177024274911027925038871290454043715859674580541436692392498495491871214960802990244455395732094953086224593916285778036338222517437514162768435810659 | PO_1195582974812586198531573 | 11955829748125861985315731251824228854224575746164585175657988734739772856426102979803658372411624845321289164758811165243509612357556412803155080186265202 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,488.532422 | null | null | null | null | null | null | null | null | null | null | null | CO_1181628162455691821722423 | 11816281624556918217224231212797851442223044222584798278022522075532233095801479184892834072943710131930185473918012725921437524923797848083826737110831241 | 2002982552249701905275556285262530305916558187113433195002105144758684953942610657498317686745196348266966909813880235563596209622993904051083182007345519 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.954492780974,
-0.743031714404,
0.074790355924
],
[
0.679602423274,
0.424218095296,
-0.422494719076
],
[
-1.132307208526,
-0.157402970104,
0.003533094424
],
[
0.861616826774,
1.650072903296,
0.133554458124
],
[
1.602464504474,
-0.76800921760... | [
false,
false,
false
] | CH2BrFS | BrCFH2S | A2BCDE | [
"Br",
"C",
"F",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
16,
6,
35,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__279"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11895052105505225260051157393141226754031571481922097496737433795540192729499572730380596036790850436096577981098373780696156085668858008675112178793657676 | PO_7920345159445597139550884 | 7920345159445597139550884511440840553909654920421687060813586920334775083538881476366815517935303706165209862042597852017733387352806191782444359058864668 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,488.576069 | null | null | null | null | null | null | null | null | null | null | null | CO_3415455697048756737674946 | 3415455697048756737674946780264257794048955693284746718438578867578079974092968417665280137610153053595047112391165447104658364712553408694625441513917175 | 8177956683440815346711183779585811338769263200102006166873828550909227212234690918117102386782161315086736110889624311394353712036898259327046244608417618 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.140824763239,
-0.237755060631,
-0.017657340021
],
[
-0.599749946461,
1.106677413969,
-0.071844865321
],
[
-1.883147341961,
0.034896444169,
0.588408564079
],
[
-2.315274444861,
-0.910995694331,
-0.300771513121
],
[
-1.529981466661,
-0.461449... | [
false,
false,
false
] | CH2BrFS | BrCFH2S | A2BCDE | [
"Br",
"C",
"F",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
35,
16,
6,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__280"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
12244172706912364563415441744964949076992092695377323305810879335073455206404645843889916511071484024633035601673851329449855529892957820319104060906714646 | PO_1462254552244647157124258 | 1462254552244647157124258621526755886490170219901450156961188609322352877670897569214817299303466761015610070519053640828796076324660365942428221428308003 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,487.987895 | null | null | null | null | null | null | null | null | null | null | null | CO_2652653177351577889548953 | 2652653177351577889548953348940495860417330817781500980490081409543947776616230601379011645789084542223914681066138945221915576430631807629328376730862944 | 9522045544174812025284523785867368540929704693125989801606657548554683292413436774590862998705641502459063311546345546895920031755407433640398626511462409 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.172408733567,
-0.78361860198,
0.515579063276
],
[
-1.721935641167,
0.77281396852,
0.176198186376
],
[
-0.055087479767,
0.69317736362,
0.775075606476
],
[
1.225807861933,
-0.25476415638,
-0.346839305524
],
[
-0.036620554267,
0.21548307642,
... | [
false,
false,
false
] | CH2BrFS | BrCFH2S | A2BCDE | [
"Br",
"C",
"F",
"H",
"S"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
9,
16,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__281"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6622361900590169657499023135708413717230220660127939963691764363360096902807674099544301060647926999480466489882869349563927259630230576796671902690516469 | PO_7373286451123246321651598 | 7373286451123246321651598163881444822677851881455003204667787364797201657558318915892325514405788944983462972261767525461291154480006394350239410807367346 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,281.695793 | null | null | null | null | null | null | null | null | null | null | null | CO_1307400197688690422139719 | 13074001976886904221397196013564285042713650882587278096959030582816086800227656856983630495396902430681370034174685056166399194786369115926450539394506983 | 9789999270002008677413679562979400860661267565309171612603490031772475808019136637199820810034466060790649331861340684461288178659388500355337773519976340 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.177581866879,
-0.379764982622,
-0.000282930296
],
[
0.467728851321,
1.196982688778,
0.000965691104
],
[
1.839771821421,
0.142437747878,
0.000074122904
],
[
3.040777967421,
-0.275114101422,
-0.000293611796
]
] | [
false,
false,
false
] | CBrFSi | BrCFSi | ABCD | [
"Br",
"C",
"F",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
35,
14,
6,
9
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__282"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8685258321094971676948543255562025033772215805985015909374333675032801483171371681231112411754274403529423271557996409928448262393146577811860030986007472 | PO_1376168101561000498852163 | 1376168101561000498852163817180590448079258879526057296120474654100244230592988831048676449588288693198314502223133572153932447150159421468299874725524317 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,282.18753 | null | null | null | null | null | null | null | null | null | null | null | CO_9486853725338734506064400 | 9486853725338734506064400809815112992801488471840106745269333002061926173648551108669667550352746439327913551661696824534326545015913898780812307360301891 | 11294091058704900661709399598380152261979335794596478252769308067675555372869227811349730289151192251783704207407630173380244055749251807381731281154789585 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.144640036819,
0.169593996498,
-0.000050549707
],
[
-1.805021379019,
-0.801744025902,
0.000085098893
],
[
-0.339426351619,
0.142893476898,
-0.000021881907
],
[
1.448525265881,
0.221667072598,
-0.000014671607
]
] | [
false,
false,
false
] | CBrFSi | BrCFSi | ABCD | [
"Br",
"C",
"F",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
9,
14,
6,
35
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__283"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2824812552017171067323467008439441982910458392071432420174587764192703975263837210063546338928050800333590466567125242676770778680488156062343535070926606 | PO_3615514380479568865380382 | 3615514380479568865380382646380647559305315750494627718169261461419209516930504063782428527699795666001006460161950129121792922354755024583011207196377202 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,315.337882 | null | null | null | null | null | null | null | null | null | null | null | CO_5526045021058818121025858 | 5526045021058818121025858962789885464992905886818766821485446892485354458998448447572698785059742588747729918240124883319859135980381340281796737987405347 | 6788640355676195960493713076047456140630595904574038508184587829946236408501627193874097560478637420758001716507194764455036259960659865841083656545359319 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.056351096515,
0.704129422407,
-0.000049127122
],
[
-0.703447607415,
-0.376106087393,
-0.000010357222
],
[
1.098608771185,
0.189684646807,
0.000021117778
],
[
-0.813364348915,
-1.710428557293,
-0.000001323322
],
[
-1.801348890615,
2.1594765... | [
false,
false,
false
] | CH2BrFSi | BrCFH2Si | A2BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
14,
6,
35,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__284"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2101712253899162739935591993987282357076871308785202467364126189611145481451521595998827113380317571014707272187092467310461361619839951081343919391900988 | PO_1343010843476815652579652 | 1343010843476815652579652922105545974185700397479742566190423815756518639369975414112435028407215187065189573281878952731809152603194601209857552845801321 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,319.368052 | null | null | null | null | null | null | null | null | null | null | null | CO_3233388646224562193618703 | 3233388646224562193618703323960539667876310335669120457183179591328128839804481087080528513604108347588218760694475798118741489714199738374999527851857889 | 10029594481361634180301270507431869358691097592256642370564035482399704873628116342421393919672255542737803527752656714000899460609416951171687319860011942 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.144014298785,
1.306947345519,
0.000003511907
],
[
1.060118893985,
0.016434388919,
0.000011182107
],
[
-1.123219830315,
0.126095702219,
-0.000001070293
],
[
1.485846552985,
-1.557735349881,
-0.000013085593
],
[
1.765556502885,
2.329828562019... | [
false,
false,
false
] | CH2BrFSi | BrCFH2Si | A2BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
6,
14,
35,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__285"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
4956437015052837330960088783648649275849153898433945797903004247005860171014260884968062187022957213729780640456468501932501231976449161778171271803566386 | PO_3690054901094645974568610 | 3690054901094645974568610482119108005842779282988154474359077809314832797706224699171166640109816965639488095520232193895167656436682812848868590955073203 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,316.788875 | null | null | null | null | null | null | null | null | null | null | null | CO_1292637249024854942904741 | 12926372490248549429047412023657487697576186103691638520635779526262782601787662000645270625236483366628048915429761984343714194548213532655782281115774138 | 6762626135327096082750759683847317709651313065675155894360743872373087390561898322321535445458765175097496854227843661750813190698488175408850432258595369 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.187373942622,
-0.30788816433,
-0.04621001893
],
[
0.544614440378,
1.03570071797,
0.15013509227
],
[
2.177084809978,
0.50828854387,
0.07659628657
],
[
2.584045800078,
-0.76253367173,
-0.10591880093
],
[
0.219848405378,
2.46210004547,
0.... | [
false,
false,
false
] | CH2BrFSi | BrCFH2Si | A2BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
35,
14,
6,
9,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__286"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
8992496060850775675969964229555060016699385736706858714251996697565337074193405980971476810703051607307534002751312990951703308272041296003726399276388185 | PO_9780217131991056415607504 | 9780217131991056415607504781241847700993533710848172610853356154355749975129470720060845423082757366285126210941969667619832413910960528165567185225077907 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,317.676647 | null | null | null | null | null | null | null | null | null | null | null | CO_8407836814619378206347833 | 8407836814619378206347833574969824480258436284007758202181725383987665562273722424307577408137908098065639831213952058807919633661996097582371668695159294 | 12740481475824381220373527449865923326482912712485664268969732767739685419458137876421248908498118037619520606585359877022262898151492594671045256966006763 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.189057790128,
0.328898720727,
0.001062237415
],
[
1.677948536128,
-0.298307458673,
-0.000712126285
],
[
0.296880257328,
0.693038581027,
0.001875416015
],
[
-1.433758967572,
-0.078953816273,
-0.000290040685
],
[
1.734209815528,
-1.7721578068... | [
false,
false,
false
] | CH2BrFSi | BrCFH2Si | A2BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] | [
9,
14,
6,
35,
1,
1
] | 6 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__287"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5010908621175842001347911706033832399217093650102842396229821734191633492551711984253669900822741022681505395713151781764303455967157701066212285441759121 | PO_1227005512929731725240244 | 12270055129297317252402445509221784476509436145641111325826789257596301319089561026316657943514655767650774504828490954317030433373954319240060791195487895 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,350.000453 | null | null | null | null | null | null | null | null | null | null | null | CO_9852537926176236148409901 | 9852537926176236148409901660163849985775762311595975970984448860984615818186030946405015324780710096412681949387724127477891977896457796797374265480107199 | 3435547312910846058902409395235193363160832871416999918593046354375388591658270391022781876806659198252185486319554551389805140212497103258282576993068779 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.995380915307,
-0.768930281697,
0.072254220675
],
[
-0.661098924807,
0.505680676103,
-0.443835604525
],
[
1.114751066293,
-0.178726115597,
-0.000242943525
],
[
-0.871867260207,
1.687654637703,
0.224630969075
],
[
-1.869796888807,
-0.9956928... | [
false,
false,
false
] | CH4BrFSi | BrCFH4Si | A4BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
14,
6,
35,
9,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__288"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
598200216682568647320942781403345867795726398753009183085030489605737194304384191023400788034872184315310886144897453171745444966782598670943311826469152 | PO_4854926549182999935143633 | 4854926549182999935143633872986822342281943249490297398229152623638014415999591276923775054028941147363534965836171548304548178246924538991938573192692824 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,354.309485 | null | null | null | null | null | null | null | null | null | null | null | CO_1128231009508507112398464 | 11282310095085071123984646655296844316919540874676117962852570954250542369028218430986485842543804063717910684821799473698236290046618461809273758640820355 | 7466755273752422826480099820445448037915023275879401467961740581387193971933304372011803593175095680996376181400347488895449087532757571110756113578417117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.955890731005,
1.304022536376,
-0.51602659318
],
[
-1.056989302605,
-0.067938951924,
0.35218384892
],
[
1.136825705295,
0.129993039276,
0.02717160732
],
[
-1.521182002705,
-1.508097302624,
-0.29162233018
],
[
-1.719192034505,
1.294559948876... | [
false,
false,
false
] | CH4BrFSi | BrCFH4Si | A4BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
6,
14,
35,
9,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__289"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
36668855227281383033555475433781444155127000520272758508426805589660349411466215845707715960552813720448715204253153411178867155378056368029161145970971 | PO_2097475319070146476471262 | 2097475319070146476471262068233337033602173331774561348146833290087907062821661185638532671322114709488413962752666837372716463127996219814816631483935228 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,351.543638 | null | null | null | null | null | null | null | null | null | null | null | CO_4555832724281396844341318 | 4555832724281396844341318462513071875861146380934989841910175140739468182954107748751761479212569907521946564220266053350491572437268863389356761746149034 | 7962546746857513867788100139352601583258220562759766096358941269961026170461170130352277408238349813216578497821849855899262502430500841587970598423964397 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.374137316292,
-0.135674075888,
-0.00017768858
],
[
0.685997103408,
0.746775828612,
0.00019523662
],
[
1.923185103208,
-0.690638353088,
0.00010967192
],
[
3.201278870208,
-0.126266522088,
0.00034513132
],
[
0.846259216008,
1.575315928712,
... | [
false,
false,
false
] | CH4BrFSi | BrCFH4Si | A4BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
35,
14,
6,
9,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__290"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
13222044183118552694447545365058191732402785308540904518511024619204829282652552268825883383025020289856762751780850895502489986045751304381113489744455316 | PO_6805148652056922459384083 | 6805148652056922459384083368354659319005059524664831536626573263765846791528899415757450836678375595876114207038111719883964729445616318018282776489219259 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,352.560228 | null | null | null | null | null | null | null | null | null | null | null | CO_7647135570118987655063840 | 76471355701189876550638400394578976288595218550589447205581099172844634141339784095055591717254503342985636023743295608156597195835483276052874331254774 | 9277931917361933587225248259418592770749247568556666875174795788777902559236206432535448204903195506722266528250124119168856991193699910996138225700285889 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.09584541289,
0.324033120885,
0.000338123599
],
[
1.63099743249,
-0.438543605415,
0.000167736899
],
[
0.28933415409,
0.883409220885,
0.000046148799
],
[
-1.41475980301,
-0.063495132915,
-0.000153058701
],
[
1.54082001819,
-1.259704486715,
... | [
false,
false,
false
] | CH4BrFSi | BrCFH4Si | A4BCDE | [
"Br",
"C",
"F",
"H",
"Si"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
9,
14,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__291"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
5104772068756314922753984690200917020698288573002804932906490756257550990664220543458385366642998250720848001811038852913799817756529798080539277599852611 | PO_1094518673637374594237502 | 10945186736373745942375023617754500056680708288600614462500470553205940055927291846386358531347064883223763049564985444742725975713939888184695406979523018 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,453.510443 | null | null | null | null | null | null | null | null | null | null | null | CO_5564057076870288790956413 | 5564057076870288790956413124994958186815302915732691804368227638636412947582334066179832168400102241311983971909285732576947338967286422561173396619392648 | 12616132193261295890732387298448754612547015808928437214411875692659481244179848888772442688877332985077340345311364732499403919713954953119618110535586844 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.518359379439,
2.413513630774,
-2.4058e-8
],
[
0.965312665996,
1.57615904132,
2.1153e-8
],
[
0.933506748085,
0.017174264389,
-4.4841e-8
],
[
-0.40823371026,
-1.222175582423,
4.04e-9
]
] | [
false,
false,
false
] | CBrFS | BrCFS | ABCD | [
"Br",
"C",
"F",
"S"
] | [
0.25,
0.25,
0.25,
0.25
] | [
9,
16,
6,
35
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__292"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
1269510157148162360330356052171623671806779461829482597049606412888934114971916203312875547617041999889335268646588662321889852259438586407478409612760748 | PO_1305118908416995362273590 | 13051189084169953622735900684561154296891990233176859720044824388835824630989811270737333799166997595175591320391422156927927079876590794504288706863139045 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,517.997918 | null | null | null | null | null | null | null | null | null | null | null | CO_1248826313997444407208644 | 12488263139974444072086449338970410649889305624991794312874827613163376865047637821044672422913771270447443871726072991016834446820999949717863253241343179 | 333792043670743068925957593714532347236513865035520791413731883329866521892194524883093396242396977365625544685100058217588244393882352277879845737995596 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.103527129788,
-0.398321186516,
-0.001947064165
],
[
-0.385747430491,
0.419824233781,
0.721858818894
],
[
1.124654820148,
-0.317988166775,
-0.234409494755
],
[
-0.515178918134,
1.763395874062,
0.519439004702
],
[
-1.248225170496,
-1.2067973... | [
false,
false,
false
] | CH4BrFS | BrCFH4S | A4BCDE | [
"Br",
"C",
"F",
"H",
"S"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
16,
6,
35,
9,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__293"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
6159566563484610044249525437866159295414890216832553754514874979120300691821634080856143907154688101944732187018438636583287269404337724685202893602156932 | PO_4844382362338580422895758 | 484438236233858042289575877951329099091690930681108919366997025455612222069048267955315008996334702079036288082826887601521677380084938207332501945312807 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,519.876401 | null | null | null | null | null | null | null | null | null | null | null | CO_7824631510359887463197796 | 7824631510359887463197796910353149863291066055628935788860793857323261224330659134155311737435899688925567388440818430231221857760080798009856197778071401 | 9253439027177639275284331294181389575324945055649913950866871781616147453163383301414772292644542360135258629114613357794990031636305078534307622502816519 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.240444665605,
0.158936268852,
-0.000911817665
],
[
1.612778165351,
-0.651974328881,
-0.002064098042
],
[
-0.22697785558,
-1.095046582539,
-0.002329249307
],
[
-1.422886681295,
0.431458305651,
0.001504935
],
[
1.393202831412,
0.15944464653,
... | [
false,
false,
false
] | CH4BrFS | BrCFH4S | A4BCDE | [
"Br",
"C",
"F",
"H",
"S"
] | [
0.125,
0.125,
0.125,
0.5,
0.125
] | [
9,
16,
6,
35,
1,
1,
1,
1
] | 8 | 5 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__294"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
2144424284363662117274088351556653960698723224039081729357391331806108108367825981433102254841998021107035195463144287498501444886918512606278511247730292 | PO_1002659492119270523105289 | 10026594921192705231052892832824187686731284488018914624571789192113278002330611341022124182762746299969419603455694933888706078028078148248369926830208158 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,445.388362 | null | null | null | null | null | null | null | null | null | null | null | CO_4005711204737577696796353 | 4005711204737577696796353435291477706965487413480541184684425300617140367719477578062394636048683100180193411777232756282576174494445511864664737370863922 | 11342283871779423698511851359576520406708404774404548114540007193982918919435884766944524770966656178436998376470148719308414663942862106689740546690770915 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.342734505903,
-1.425218145877,
-0.076340786195
],
[
-0.539447892503,
-0.000006239977,
0.577275488605
],
[
1.285669995397,
0.000015963723,
-0.034775813895
],
[
-1.342769958103,
1.425184617423,
-0.076343146995
]
] | [
false,
false,
false
] | BrCl2N | BrCl2N | A2BC | [
"Br",
"Cl",
"N"
] | [
0.25,
0.5,
0.25
] | [
17,
7,
35,
17
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__295"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
11983787759444470573996641111270644314339605745098545565144069978094656992811357274684105480453073704969059422288016607500163641507125152182429808743699475 | PO_1132877281534331780265222 | 11328772815343317802652220362755320957817538756688212969516754257314327594977292569885242883173430195314098699229741786427964013517301294325658567042343323 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,359.269794 | null | null | null | null | null | null | null | null | null | null | null | CO_3649072100251662979760602 | 364907210025166297976060275020006632397313061439884385498863079187205459270329534644041243041026224876007598922048694936413739045485292151837202133704119 | 5170962737867148650752726135197939181113969929542865799408630396970643436308765636198253306482526166811702983900694184924812285173391595846303417974335643 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.421238418052,
-1.590351137719,
-0.246426538672
],
[
-0.574810941182,
0.000001803001,
0.774779064097
],
[
1.485093615379,
-0.00001416279,
-0.085707048627
],
[
-1.421207198442,
1.590381503547,
-0.246411035701
]
] | [
false,
false,
false
] | BrCl2P | BrCl2P | A2BC | [
"Br",
"Cl",
"P"
] | [
0.25,
0.5,
0.25
] | [
17,
15,
35,
17
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__296"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
679568998871958180215218324322594985038157273627037508423632070730063897846721816569358224782356076277402859002752036395922172036387474910287338697475552 | PO_1235748374867466299068260 | 12357483748674662990682605053271581817141183213053140810234169835376144373913918556697794868647499206498563482391256155879730451497211006401729874561778240 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,305.598002 | null | null | null | null | null | null | null | null | null | null | null | CO_1100167373396897800096520 | 1100167373396897800096520099790397340039699467856109163686011105989131610792895045904947161539643443839166921823492314311105138171473142340058236986146585 | 3486388172089985013778561340336418069076402961861364835288901547903784830173131894495118411771577407886462659246224696439084556490873388100456141911252939 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.51220270887,
1.675109712098,
-0.156617426781
],
[
-0.56081909227,
0.000017727498,
0.571048878219
],
[
1.54698183473,
-0.000032926802,
-0.089815938381
],
[
-1.51227177917,
-1.675050599402,
-0.156581238381
],
[
-0.62792381387,
0.000035189098... | [
false,
false,
false
] | HBrCl2Si | BrCl2HSi | A2BCD | [
"Br",
"Cl",
"H",
"Si"
] | [
0.2,
0.4,
0.2,
0.2
] | [
17,
14,
35,
17,
1
] | 5 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__297"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
7467447274586849097479127160058599809198152822158180627771896682872145642419009740631660883861823826100117283043859156060506050524493148805372864999021773 | PO_3720068175402810774128199 | 3720068175402810774128199832921395546590453053241536844706326410697803690523978746658820742235493468018619229399174462350097664962445429724126287613325385 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,698.042979 | null | null | null | null | null | null | null | null | null | null | null | CO_6103339451301418525600363 | 610333945130141852560036342395710249260106193652770809952963680603041968523317936043857409626863887875393167119354646021651081342604935889828737305216867 | 5864081552420242915176419913171154728947024882900194441698700698882145410664730720755670208017510345559696282142111922507349666321542793233291534490365781 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.818262754898,
1.614325086392,
-0.15292969592
],
[
-0.614285541298,
0.446395856092,
0.55357775458
],
[
1.121204128102,
-0.174232050708,
-0.03116607052
],
[
-1.839808554198,
-0.662601356908,
-0.06825490652
]
] | [
false,
false,
false
] | BrClFN | BrClFN | ABCD | [
"Br",
"Cl",
"F",
"N"
] | [
0.25,
0.25,
0.25,
0.25
] | [
9,
7,
35,
17
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__298"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
3405655236875396415397737869095036901787203202258234539995623157722657029592338314429139402454894401286562770823351755549859902062304921643335326181912179 | PO_3258186226543674970159965 | 3258186226543674970159965713606666202521805041489922861531633306795897482911757400830720016903509273794520502717044264640116480106798361083900446196939527 | 2025-11-03T11:09:44 | DS_dbso1owsqbwv_0 | 1 | QMCPACK | DMC-PBE0-ccECP | -1,613.031724 | null | null | null | null | null | null | null | null | null | null | null | CO_9359411135597590700921070 | 9359411135597590700921070820028122356229650274654783786282399946895361619298270738512643401443666258281351202629650069598910477790847347931511997451686969 | 11230606113556145129368141022102152938841403274738925653065699990322917101846630997766730410310274062079759076607272929879058227123941027624996866063353840 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.873394047,
1.696650593958,
-0.496373337293
],
[
-0.658462113318,
0.538405614805,
0.624839555211
],
[
1.321238007278,
-0.225972724064,
-0.051809469576
],
[
-1.924048429969,
-0.888696805081,
-0.166851733208
]
] | [
false,
false,
false
] | BrClFP | BrClFP | ABCD | [
"Br",
"Cl",
"F",
"P"
] | [
0.25,
0.25,
0.25,
0.25
] | [
9,
15,
35,
17
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"Vector-QM24_DMC__DMC__299"
] | null | data/MD/4124/MD_7337006555164467397744124.json | null | null | {"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.