VQM24 -- ColabFit
Collection
Datasets from Vector-QM24 (https://doi.org/10.1038/s41597-025-05428-4) in ColabFit format
•
4 items
•
Updated
Datasets:
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
9683659243367306856579519285414956268630919104769855901826403710655244511992113033665702005870688613214555389910787412283529365470451212391803495215862007
|
PO_9835441115120419497820480
|
9835441115120419497820480316156754808009790544246677642406710918555598464681060997113531224557625895729245151699296956731717887195354762096298966453911874
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,033.009276
| null | null | null | null | null | null | null | null | null | null | null |
CO_4954319641002203398790952
|
4954319641002203398790952684810508748159111895426429716198551281313166768077960950756551161823063669325663923731848535101113551022413111869786690914889656
|
12146253888672287873108863664025072186446857859684114904370616644656300462612893069497020882437604101615020062000979054563865862135066074189505443390525485
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000141385596,
0.000042467242,
-2.398224139282
],
[
-0.000141385596,
0.000042467242,
-0.604292489182
],
[
0.000121796704,
-0.000079147058,
0.604292400818
],
[
0.000144364204,
-0.000036889858,
2.398224152718
]
] |
[
false,
false,
false
] |
C2Br2
|
BrC
|
AB
|
[
"Br",
"C"
] |
[
0.5,
0.5
] |
[
35,
6,
6,
35
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__0"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
810392424579658734799107139840445475151895313008981726213865177878484417603893796593200594726598510410086133767690487082673592757924774355479001861713254
|
PO_9016931832955493742696697
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,067.575219
| null | null | null | null | null | null | null | null | null | null | null |
CO_1144105920185686568149193
|
11441059201856865681491939157606049573710447274537508087351694768407706920795589283815221961521333802427060539443081634979568427986644669214750052317575304
|
2118767100602943057599252244600216063787683089408042265149202187821219733927663541987338070011557369105940736278643650921040179474169108076554502851682496
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.029071480191,
2.088944893179,
0.006341635589
],
[
0.010587913191,
0.760804854479,
0.002309669189
],
[
-0.008072469509,
-0.245486044321,
-1.594478163511
],
[
0.001103265591,
-0.255290336821,
1.592957900889
],
[
0.034047256091,
2.643948183779,
-0.932600965411
],
[
0.039462792491,
2.638161673479,
0.948636428889
]
] |
[
false,
false,
false
] |
C2H2Br2
|
BrCH
|
ABC
|
[
"Br",
"C",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
6,
6,
35,
35,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__1"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4671704004863264297948808
|
4671704004863264297948808020492519455445232733413467881873965285487579731178045545435752499913411697235685600974287260901375871161833195672869053602327965
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,067.66069
| null | null | null | null | null | null | null | null | null | null | null |
CO_1335764004030375252947929
|
13357640040303752529479292645462126979607738899819724797256646875867052789823682557607657384804708865565767880885734070087005440703794143560899735299398414
|
7437232300087237619761641296857554449900413319292332560407337660721889574321174827205124551866685596740115432691611769992013827992063403207250132993927054
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.292508795802,
0.177509166978,
0.000013714924
],
[
-0.509253111702,
-0.425685187322,
-0.000028238276
],
[
0.509253080298,
0.425685146178,
0.000028197824
],
[
2.292508801098,
-0.177509160422,
-0.000013710176
],
[
-0.397214683402,
-1.510444904322,
-0.000101163976
],
[
0.397214642698,
1.510444880878,
0.000101273824
]
] |
[
false,
false,
false
] |
C2H2Br2
|
BrCH
|
ABC
|
[
"Br",
"C",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
35,
6,
6,
35,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__2"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
5383267279148155986685805773754766972767247237791389875325469979828551733784175793762652200100091186466044317776489789447163473436552320835732372999004443
|
PO_1140208665193719896082908
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,101.458756
| null | null | null | null | null | null | null | null | null | null | null |
CO_9116428775507503070929446
|
911642877550750307092944616310125757735837161993818849513954188806798142780105601528791219772948005812114820457163728547768772846137447766021846528169133
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.001202337099,
-2.099081699875,
0.20058493751
],
[
0.000768099901,
-0.732275039175,
-0.44832458309
],
[
1.601099375701,
0.266472228525,
0.02552125871
],
[
-1.601010579899,
0.267603018925,
0.01817311091
],
[
0.894506262901,
-2.656376759375,
-0.11069159829
],
[
-0.003684467499,
-2.012923934875,
1.29584148781
],
[
-0.895866150899,
-2.655745640975,
-0.11479890719
],
[
0.003261535401,
-0.783553423775,
-1.54207102369
]
] |
[
false,
false,
false
] |
C2H4Br2
|
BrCH2
|
A2BC
|
[
"Br",
"C",
"H"
] |
[
0.25,
0.25,
0.5
] |
[
6,
6,
35,
35,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__3"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1280861146975506501761932
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,101.550023
| null | null | null | null | null | null | null | null | null | null | null |
CO_1190191521875209534089201
|
11901915218752095340892011544196841093225801887878554414413481293598760277454513998032915135123497272941120741238221360139807880612884889870237908263421391
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.313454800488,
-0.015223808311,
0.000004370266
],
[
0.464702503788,
0.596834856389,
-0.000007379934
],
[
-0.464702351612,
-0.596834669311,
0.000007466866
],
[
-2.313454828212,
0.015223774489,
-0.000004387034
],
[
0.335634981788,
1.215869197589,
0.895885596466
],
[
0.335638079688,
1.215844464089,
-0.895917888034
],
[
-0.335634669812,
-1.215869037411,
-0.895885478734
],
[
-0.335638032612,
-1.215844203411,
0.895918048166
]
] |
[
false,
false,
false
] |
C2H4Br2
|
BrCH2
|
A2BC
|
[
"Br",
"C",
"H"
] |
[
0.25,
0.25,
0.5
] |
[
35,
6,
6,
35,
1,
1,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__4"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7056443962058243192195629
|
7056443962058243192195629181826705040125970234387877960158486956893751010494567947819625824854353398094989786920873142337866408195246576864471340391498452
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,305.16779
| null | null | null | null | null | null | null | null | null | null | null |
CO_2748866178699535138498280
|
2748866178699535138498280533539991914731989886417816092159534931715076373705142518946234735357512238601779461150048038429976931071342977666592470250442263
|
491964868076567854059420269703407150044532125112770142723704640534583330471377694723275882285048507644009876614017303387329317368172347438202650932414238
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000058735184,
2.104757599807,
-0.086738932814
],
[
0.000016943584,
0.439504866607,
0.508566297986
],
[
1.597111813384,
-0.502783729993,
-0.029682045614
],
[
-1.597140721716,
-0.502694689993,
-0.029660971014
],
[
0.000023984784,
0.471975337407,
1.601089034686
]
] |
[
false,
false,
false
] |
CHBr2Cl
|
Br2CClH
|
A2BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
17,
6,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__5"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_8208449919251551187964832
|
8208449919251551187964832708616480446975270445590238756928330352035142243018966808335936452535690614798340884689798332999497925345952271144623892933016454
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,558.689634
| null | null | null | null | null | null | null | null | null | null | null |
CO_1412235466468034948007255
|
1412235466468034948007255615316247945598300418293914564141036905390663352474926345985496896946547977039734663776376172306528240571802347451516823765288555
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000044661292,
1.878016083587,
-0.195159059278
],
[
-0.000011648392,
0.692458420187,
0.437323651822
],
[
-1.602541192292,
-0.284120021813,
-0.019464595678
],
[
1.602553793008,
-0.284046120013,
-0.019492362278
],
[
-0.000006105892,
0.843320638087,
1.522332724322
]
] |
[
false,
false,
false
] |
CHBr2F
|
Br2CFH
|
A2BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
9,
6,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__6"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1044226629462416802525916
|
10442266294624168025259164642412492243112467036210792897487175266277825042928194166409783602977372381552215168901733068153750232924875832681353697136815257
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -914.086458
| null | null | null | null | null | null | null | null | null | null | null |
CO_6952302434386655820468865
|
6952302434386655820468865148823454304966333638741731668525285613595187337066232588296832754508465839608422767878532169530959444243905369985863816212264880
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.614626409782,
0.077061740728,
0.012179933301
],
[
-0.009730013518,
-0.959014734572,
0.026964941201
],
[
-1.612738944318,
0.108971889928,
-0.017410744599
],
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-1.548834052272,
0.947868201601
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] |
[
false,
false,
false
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CH2Br2
|
Br2CH2
|
A2B2C
|
[
"Br",
"C",
"H"
] |
[
0.4,
0.2,
0.4
] |
[
35,
6,
35,
1,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__7"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,401.453293
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CO_6985968921552761947280843
|
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0.492690958209,
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[
false,
false,
false
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Br2ClN
|
Br2ClN
|
A2BC
|
[
"Br",
"Cl",
"N"
] |
[
0.5,
0.25,
0.25
] |
[
17,
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35,
35
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/4124/MD_7337006555164467397744124.json
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|
PO_6111018852333293016868953
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,315.145933
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CO_1279893693454933230663899
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[
1.725863143157,
-0.591662201129,
-0.094185263169
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] |
[
false,
false,
false
] |
Br2ClP
|
Br2ClP
|
A2BC
|
[
"Br",
"Cl",
"P"
] |
[
0.5,
0.25,
0.25
] |
[
17,
15,
35,
35
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| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__9"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,261.361078
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CO_1677603055318190849501612
|
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|
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[
-0.000016427786,
-0.554144416909,
2.076372593573
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] |
[
false,
false,
false
] |
HBr2ClSi
|
Br2ClHSi
|
A2BCD
|
[
"Br",
"Cl",
"H",
"Si"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
17,
14,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__10"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_1325370342568503171001401
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,167.042087
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CO_1300304215923935276268606
|
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0.000029210333
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0.759083905089,
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-0.000059642767
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] |
[
false,
false,
false
] |
CHBr2N
|
Br2CHN
|
A2BCD
|
[
"Br",
"C",
"H",
"N"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
7,
6,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DMC__DMC__11"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_8058162657608482207537411
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,166.23829
| null | null | null | null | null | null | null | null | null | null | null |
CO_5826900668353432201961867
|
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[
-1.090402104718,
-2.241720585219,
-0.000056740599
]
] |
[
false,
false,
false
] |
CHBr2N
|
Br2CHN
|
A2BCD
|
[
"Br",
"C",
"H",
"N"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
7,
6,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
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] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_8828780634692767635931264
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,200.537126
| null | null | null | null | null | null | null | null | null | null | null |
CO_1053981450785954139357086
|
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|
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0.168804467611
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1.185746875111
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[
0.013091905323,
0.854001959198,
-1.520540778689
]
] |
[
false,
false,
false
] |
CH3Br2N
|
Br2CH3N
|
A3B2CD
|
[
"Br",
"C",
"H",
"N"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
7,
6,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
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] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_4513391413352444659304771
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,198.514014
| null | null | null | null | null | null | null | null | null | null | null |
CO_9938180594900091160303447
|
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|
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|
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0
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1.975357432598,
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],
[
-0.895917600789,
2.544769520898,
0.21992244318
]
] |
[
false,
false,
false
] |
CH3Br2N
|
Br2CH3N
|
A3B2CD
|
[
"Br",
"C",
"H",
"N"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
6,
7,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__14"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1028640822712935397006018
|
1028640822712935397006018873508859251725502043831302666936868433736970382051937212226369010312147922612441329052952857941834270241166422682967178246097561
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,199.635341
| null | null | null | null | null | null | null | null | null | null | null |
CO_7014726154241543162955042
|
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[
-0.339867349271,
-1.16114660679,
-1.467413458521
]
] |
[
false,
false,
false
] |
CH3Br2N
|
Br2CH3N
|
A3B2CD
|
[
"Br",
"C",
"H",
"N"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
35,
7,
6,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__15"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2692985909888739204287102
|
2692985909888739204287102382741313662514154203194493505041800463214298233784093197561163434399090364638596821805896560357019434539539711387333702565035780
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,317.421839
| null | null | null | null | null | null | null | null | null | null | null |
CO_1303698006226279996801219
|
13036980062262799968012192605804149699199982635186999853266430483661189898043157652844039000351060096528688180614511366238367438460191664800101822862476727
|
2992540678500805437705446540472831221966786530865871965748565859949618245945084171542287703987756932932193264507263712722922148667908127972275769560199737
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0,
0
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0
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0,
0
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[
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1.974181259014,
0.064827491774
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0.026305494374
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0.002964442574
],
[
-1.590333398267,
-0.291386994486,
-0.020103375926
]
] |
[
false,
false,
false
] |
CBr2O
|
Br2CO
|
A2BC
|
[
"Br",
"C",
"O"
] |
[
0.5,
0.25,
0.25
] |
[
8,
6,
35,
35
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__16"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7723453502024851126025186
|
7723453502024851126025186115767368876763395834389890325115317587872819396465110948107389257830020537648584422583050249422383984343958364435438265510593546
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,350.212212
| null | null | null | null | null | null | null | null | null | null | null |
CO_1288110618611634750393412
|
12881106186116347503934122335446064387445773220941912254748972061119771924775240095790346904587294807159440577463778122185915236008042815873526664326371934
|
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|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
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1.99183200642,
0.108255318514
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0.75798911622,
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1.601252618982,
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0.025642405514
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0.025654477414
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1.90668443012,
1.072955151414
],
[
-0.000026347818,
0.85428420802,
-1.532097562186
]
] |
[
false,
false,
false
] |
CH2Br2O
|
Br2CH2O
|
A2B2CD
|
[
"Br",
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
8,
6,
35,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__17"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2726063162105032383177122
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,348.733872
| null | null | null | null | null | null | null | null | null | null | null |
CO_1060160094194118024453549
|
10601600941941180244535490460379537387424474709333020129690653783865731348039893770193667648333653293943747270409725535968684276983878387128150254261358946
|
3802830741738454307116823182857232276979896827444074183871969129114110679763112491695182503819251908593038826476112369368244193271324476984933597064238513
|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0.119676358903
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1.106687177773,
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0.517190386125,
1.214301832773,
0.263412714703
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1.811460597025,
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-0.080379132397
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[
0.357885325225,
1.221484078573,
1.350501482103
],
[
0.986336897325,
2.142535659473,
-0.086080611197
]
] |
[
false,
false,
false
] |
CH2Br2O
|
Br2CH2O
|
A2B2CD
|
[
"Br",
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
8,
6,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__18"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_5108026588610263142120028
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,074.788033
| null | null | null | null | null | null | null | null | null | null | null |
CO_1067144291298745348940275
|
10671442912987453489402753311785574578325775234944518640958008680416219545856613995158460926448834454749569400716398040358124469010906116813457349054799627
|
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0
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0
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0,
0,
0
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0.000009500884
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0.000007627376
],
[
1.23993972318,
2.487751049309,
-0.000030692732
]
] |
[
false,
false,
false
] |
CHBr2P
|
Br2CHP
|
A2BCD
|
[
"Br",
"C",
"H",
"P"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
15,
6,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__19"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1132563065078419869239793
|
11325630650784198692397936850098302852666478299170809305514846471487870429736514905434685022273318107912983316793648063672599742113566605266937564390359236
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,075.878529
| null | null | null | null | null | null | null | null | null | null | null |
CO_1330532448254026222378694
|
1330532448254026222378694551772702559384408031254494759718482797677603220129377930987218412690663735748653547275801544771748478255237708504410145464700403
|
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|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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0.525674670315,
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0.811610225091,
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0.000008092141
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0.287524268178,
0.000006328487
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[
-1.441800447148,
-2.181918989765,
0.000039093335
]
] |
[
false,
false,
false
] |
CHBr2P
|
Br2CHP
|
A2BCD
|
[
"Br",
"C",
"H",
"P"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
15,
6,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__20"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4003564984773554562608445
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,108.418993
| null | null | null | null | null | null | null | null | null | null | null |
CO_1177196089112721713560532
|
11771960891127217135605323138327178137747568518225531590484758719583481412364125859479147857495793812454214638197638709260276331390684629946203146847481599
|
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|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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2.218551487299,
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[
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0.454026908535,
0.513421663021
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0.056792295308,
1.943022774274,
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1.133866181537,
2.624328434162,
0.203305370056
],
[
0.007300348915,
0.437490559658,
1.609588028904
]
] |
[
false,
false,
false
] |
CH3Br2P
|
Br2CH3P
|
A3B2CD
|
[
"Br",
"C",
"H",
"P"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
15,
6,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__21"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_6752947131357747054389786
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,110.474133
| null | null | null | null | null | null | null | null | null | null | null |
CO_3128055253538766224607395
|
3128055253538766224607395805088119291469776517702476011203905904250103353162218826061263603737541509680849028352160388257153255373422110166084585662368218
|
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|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
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[
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0.665173737569
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0.372154323412,
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0.896081397998,
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-0.490485178741
],
[
-0.00016251936,
-1.716293121982,
-1.653917949039
]
] |
[
false,
false,
false
] |
CH3Br2P
|
Br2CH3P
|
A3B2CD
|
[
"Br",
"C",
"H",
"P"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
6,
15,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__22"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_8340897067001532014911818
|
8340897067001532014911818450919706856152863877004398647117140279452737326059740455082956204989789412546475035243469227211260599446437515904645980397327743
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,109.469434
| null | null | null | null | null | null | null | null | null | null | null |
CO_8278783166476460411675505
|
8278783166476460411675505161745296861544729602897466584170469145207784478129510169878377985085870358708794828825978218164526174206770629019832011821797668
|
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|
[
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0
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[
0,
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0
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[
0,
0,
0
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] |
[
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2.424540048295,
0.162801717663,
0.022341779692
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[
0.427447120177,
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-0.091958142513
],
[
-0.646776507326,
0.64598753898,
-0.19948856562
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[
-2.484686660103,
0.062668923169,
0.035289947644
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[
0.269051559417,
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1.317346660469
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[
-0.566924271655,
1.093856304799,
-1.198081736511
],
[
-0.428103166301,
1.396485376932,
0.569299331674
]
] |
[
false,
false,
false
] |
CH3Br2P
|
Br2CH3P
|
A3B2CD
|
[
"Br",
"C",
"H",
"P"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
35,
15,
6,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__23"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4431604275555161479564378
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,106.315144
| null | null | null | null | null | null | null | null | null | null | null |
CO_5994489657026867756329828
|
5994489657026867756329828202536393152404071156044688078334529518709265805445950654309120094409231303723795063819673577275377033487051576178752133483758213
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.023132337819,
-2.05219053717,
0.062975968507
],
[
0.00442395787,
-0.418856131729,
-0.544547543822
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[
-1.62559781668,
0.466959481922,
0.026620194106
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[
1.614701708565,
0.503580024133,
0.024479740391
],
[
-1.098191982098,
-2.743994096677,
-0.445864390555
],
[
1.159115913064,
-2.718674030438,
-0.447152103967
],
[
0.028694520021,
-2.478223677126,
1.439982452042
]
] |
[
false,
false,
false
] |
CH3Br2P
|
Br2CH3P
|
A3B2CD
|
[
"Br",
"C",
"H",
"P"
] |
[
0.2857142857142857,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
15,
6,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__24"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7442051981614910692596860
|
7442051981614910692596860707725755909432011927299107776172776965698979465976099698202248371297992141953594247135424571928917412828680967767785839246615802
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,190.916731
| null | null | null | null | null | null | null | null | null | null | null |
CO_7947364641948954289649336
|
7947364641948954289649336420801255346588585032539227463739447897276243200652729970620942589273897729853513742348318346673667377763887386569755187239756642
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.000237898885,
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[
0.000071124085,
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0.482606745085
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[
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0.498560169978,
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[
1.595096540785,
0.498908729178,
-0.020904639315
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[
0.000167316385,
-1.910662842222,
-1.404714266115
],
[
0.000114103285,
-0.532387868022,
1.577392500185
]
] |
[
false,
false,
false
] |
CH2Br2S
|
Br2CH2S
|
A2B2CD
|
[
"Br",
"C",
"H",
"S"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
16,
6,
35,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__25"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1002967465490009239481723
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,191.134803
| null | null | null | null | null | null | null | null | null | null | null |
CO_4076557926017254084631217
|
4076557926017254084631217153274027066088517143650373069988719766413202286978632974645079240310785027960804620382100675528059537848532319882752146650094665
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.846262183998,
0.498871559128,
0.001799873122
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[
0.721694805798,
-1.373446392572,
-0.222352119478
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[
-0.749900682902,
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0.734990516722
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[
-2.002130896302,
0.244874215928,
-0.056105491978
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[
-0.493617581402,
-0.634144733372,
1.731268968122
],
[
-1.266975563902,
-1.978599403272,
0.823619697322
]
] |
[
false,
false,
false
] |
CH2Br2S
|
Br2CH2S
|
A2B2CD
|
[
"Br",
"C",
"H",
"S"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
16,
6,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__26"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_8302264027185087477961612
|
8302264027185087477961612011534445857417302424358035100193837681473885465641809015289203836157065492676818706349339015569285618395169224483015717820186283
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -984.42155
| null | null | null | null | null | null | null | null | null | null | null |
CO_2355666032644832584481526
|
2355666032644832584481526157163740790126786198147496868252354052282946305434782580314270484097632181647195185000728184005657682594911620387887247563310468
|
5067170109949877981867148450359279843183019574032552413984085436483300039057936020290890421494527531022365475902865583346735564099094473087306491387539922
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.354213574502,
0.252947649997,
0.000020073482
],
[
0.653979746202,
-1.245113376003,
-0.000085439918
],
[
-0.751808536298,
-0.243968843603,
-0.000017962518
],
[
-2.471735574598,
0.225547877397,
0.000012946682
]
] |
[
false,
false,
false
] |
CBr2Si
|
Br2CSi
|
A2BC
|
[
"Br",
"C",
"Si"
] |
[
0.5,
0.25,
0.25
] |
[
35,
14,
6,
35
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__27"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1150846965260813405437912
|
11508469652608134054379120278514966522720878207290398363974037622693499744959127356173777815175370115856312249316641786835523221011938109609619684731381621
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,018.07496
| null | null | null | null | null | null | null | null | null | null | null |
CO_9604584650623485959080287
|
9604584650623485959080287830670416723591455143484839053646087403979873918841576967601652321566350239063383818540988329857298830600246799207544284058878671
|
8882580995935827936964073237848321249295323623054788653713973849610267267774410226202955493168146708297052341786175090784578885878420781849745546919671345
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-0.000145312619,
2.254873095694,
-0.000009738973
],
[
-0.000030295719,
0.528989012194,
-0.000010576473
],
[
1.600606796381,
-0.478131913106,
7.2127e-8
],
[
-1.600545690119,
-0.478332564706,
0.000005049527
],
[
-1.279612722419,
3.001575972794,
-4.29273e-7
],
[
1.279222321881,
3.001747301994,
-0.000004341673
]
] |
[
false,
false,
false
] |
CH2Br2Si
|
Br2CH2Si
|
A2B2CD
|
[
"Br",
"C",
"H",
"Si"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
14,
6,
35,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__28"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_5337804966916682575938489
|
5337804966916682575938489876240316532070758181088408648007909427226995996443049353108736222371775821017858041271148682457349757976197537619259281991405277
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,021.272434
| null | null | null | null | null | null | null | null | null | null | null |
CO_4341466444934463727756280
|
4341466444934463727756280933046185208240574522079906877268894835027547446113651058232859033570784125642080213295632165996067531327050557669539694099547340
|
12143072906231288729457400586256895729682220503192275856558990286807345434285601432038197704737138153949012810190108424528640827342422713058852594879272770
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000168692496,
-2.546884305217,
0.000040019578
],
[
-0.000056451296,
-0.853882472417,
-0.000013151022
],
[
1.817077565704,
0.384506284483,
0.000013313978
],
[
-1.817026647596,
0.384746677583,
-0.000016225122
],
[
-0.938720042496,
-3.103921848417,
0.000050621878
],
[
0.938308533904,
-3.104046695217,
0.000065899278
]
] |
[
false,
false,
false
] |
CH2Br2Si
|
Br2CH2Si
|
A2B2CD
|
[
"Br",
"C",
"H",
"Si"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
6,
14,
35,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__29"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
12505394329902147903170424761709280271424200268185355992588325219158496255938801703089573029113131920569657809324463952653244676270927086493804087816406896
|
PO_3710581851165453785632000
|
3710581851165453785632000046074893575863032255769564474947266575557781504728416107507899156099169287535186042663456276470882528618635450123157951556807227
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,019.675098
| null | null | null | null | null | null | null | null | null | null | null |
CO_1019643253032997981357063
|
10196432530329979813570635809235680057813881571777449156490558394684042423304869672180939262064750425045421741513222123592649113520902884575024375807972650
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.00810018732,
0.233052958165,
0.000899119977
],
[
0.54651076792,
-1.407396027535,
-0.002464584923
],
[
-1.14475979468,
-1.162928578135,
-0.002412007023
],
[
-2.01937135448,
0.503646734565,
0.000454842277
],
[
1.16490665082,
-2.751548399435,
-0.004763166823
],
[
-1.82283066738,
-2.020467279535,
-0.004124144423
]
] |
[
false,
false,
false
] |
CH2Br2Si
|
Br2CH2Si
|
A2B2CD
|
[
"Br",
"C",
"H",
"Si"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
14,
6,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__30"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
7466718964606465392319218200985122374798931571139967997361017432227734001580507992723271322997444218790346845052909434543822640626716496574460822910498588
|
PO_6603277712761602516490002
|
6603277712761602516490002482875479525725239727787813286625083758514262923218790458331536170595143428068613204238468708372342036818731499708256035442929560
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,052.613148
| null | null | null | null | null | null | null | null | null | null | null |
CO_1086638921037384752612085
|
10866389210373847526120858181279970282271385984632236247224407630730037237663472657933209006586965333926964668034726386309659406506269997321993186683888940
|
11788404680213356640796640936030138337247099005096611696552469588024881666917090848006756091308537649185320273766363407879505100078294523377740061311862876
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000136200489,
2.231720154814,
0.119008277782
],
[
-0.000019537889,
0.439929879314,
-0.548802897118
],
[
-1.610660447089,
-0.482713019686,
0.025825814282
],
[
1.610718043011,
-0.482518516586,
0.025865942482
],
[
1.225934437911,
2.916413853414,
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],
[
-1.226276756889,
2.916265818814,
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[
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2.170282311214,
1.607630111582
],
[
-0.000003043789,
0.390001678214,
-1.644193528818
]
] |
[
false,
false,
false
] |
CH4Br2Si
|
Br2CH4Si
|
A4B2CD
|
[
"Br",
"C",
"H",
"Si"
] |
[
0.25,
0.125,
0.5,
0.125
] |
[
14,
6,
35,
35,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__31"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
3349094187570671300697986829518828709535012165063725134615288212808289469770946225775266914445042982427679418052688909689182992159193994079974152939827950
|
PO_1023541900618698244662991
|
10235419006186982446629911562316720669994730087737756161010022859947424830120887996913464433155814600199915787134303070983156965424016342286891549582869684
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,056.115824
| null | null | null | null | null | null | null | null | null | null | null |
CO_8405933278508584117537067
|
840593327850858411753706790412445135620729138779591796667532781333685333785388557736470127780947258541886482450260081728448959415264073149865093017046325
|
5374441657275575931465493074810556625242161905758544716290276184744608678878042340296435291007286208787324916621261705374072821272862872931716879083445505
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000209471791,
2.410441464035,
0.421807831687
],
[
-0.000296209609,
0.788371679035,
-0.494931715013
],
[
-1.821352588609,
-0.381435437965,
0.057706388987
],
[
1.821428520191,
-0.381384038965,
0.055607786287
],
[
0.000815451391,
2.233908757335,
1.507085914987
],
[
0.896450473391,
2.990986064135,
0.155354886187
],
[
-0.896332653409,
2.990980215635,
0.156354981887
],
[
-0.001150592109,
0.931477527735,
-1.975164283313
]
] |
[
false,
false,
false
] |
CH4Br2Si
|
Br2CH4Si
|
A4B2CD
|
[
"Br",
"C",
"H",
"Si"
] |
[
0.25,
0.125,
0.5,
0.125
] |
[
6,
14,
35,
35,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__32"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
12404028863013371442723517702880762372860446563645686445501215257663312840611688255116887821766440275333194963665771000839410568868520412843452638457709052
|
PO_2319068369429914899197429
|
2319068369429914899197429993271525741040197020910015402641497641659724808868751081485947821224832843266727600560167781780050573648230820043753591861177139
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,054.408909
| null | null | null | null | null | null | null | null | null | null | null |
CO_7186318453723584995776689
|
718631845372358499577668963816203052802772117735636563566095795658611439808443288720100434552001101473190664337535466781029826007889033891643241987205662
|
6467269628235125755045946612358094062154191998115603402636105882743973176420919985933582113883485724524046235699134586777074510223367584685716145216488480
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.52818302678,
-0.131295042696,
0.002483411195
],
[
0.45011404598,
0.712239491604,
0.000309342095
],
[
-0.75548682152,
-0.739520257796,
-0.000601520305
],
[
-2.56333056882,
-0.012859601396,
-0.002491580505
],
[
0.27705447568,
1.529004054704,
1.232306728095
],
[
0.27945207318,
1.528558987204,
-1.232317339105
],
[
-0.65104927562,
-1.367994335196,
-0.894734168805
],
[
-0.65278952422,
-1.367671531496,
0.893959436095
]
] |
[
false,
false,
false
] |
CH4Br2Si
|
Br2CH4Si
|
A4B2CD
|
[
"Br",
"C",
"H",
"Si"
] |
[
0.25,
0.125,
0.5,
0.125
] |
[
35,
14,
6,
35,
1,
1,
1,
1
] | 8
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__33"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
10517466237950874036508850556074535435140928531858463484227869798948849567023587566650617171731212080634513159453759323078625036732067663548120820020459890
|
PO_5727691799693844331033259
|
5727691799693844331033259916717140926322260102902338775038668480669684144963738641124066612450959530231276217717867849354193582395739119898257351472631426
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,189.525549
| null | null | null | null | null | null | null | null | null | null | null |
CO_1015668297361244808931174
|
10156682973612448089311740926645258734202103904674760014869880381730887205128982897050138912232131750217690239206854203083838136358388317449090520164692839
|
11066420769905585660193851961419953009565291539673046287701172917474478146024721309583064449367288635919233472406011504064302654095242857803286957090471689
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.398634346412,
0.225218078148,
0.159237985258
],
[
0.297599491218,
-1.07025682885,
-0.350364629237
],
[
-1.086691878325,
-0.847026015604,
0.503401976518
],
[
-2.349371944975,
0.377634757273,
-0.119142069532
],
[
0.813557654129,
-2.051718557461,
0.423543131208
],
[
-1.173021242328,
-1.116990089933,
1.557709633141
]
] |
[
false,
false,
false
] |
CH2Br2S
|
Br2CH2S
|
A2B2CD
|
[
"Br",
"C",
"H",
"S"
] |
[
0.3333333333333333,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
16,
6,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__34"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
9231001768264195397512255627590794662326965254698044062567951328349050310692365785448367266050167961703747189627958867298149396720217582961132103348981132
|
PO_1110538061310886071787520
|
11105380613108860717875200839234025076298435606185421773032598909766136434928100352220891000728702119745065716382208901087375813339023677650961899113639951
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,654.069052
| null | null | null | null | null | null | null | null | null | null | null |
CO_6977333093029701632983375
|
6977333093029701632983375968809391852376384849691040706631931462147637491914906010650076331094604422570765022062458920146161690917891905412898665234835902
|
8420726448138202983551838289354359886215234465964781629956751858306626288454149650855653629100630496635112209488833877268258537102290189862688146976205205
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000068922922,
-1.837867624204,
-0.161773119595
],
[
0.000039057122,
-0.667198183704,
0.570142631905
],
[
-1.568641543478,
0.280353054496,
-0.031080229395
],
[
1.568618021122,
0.280471932096,
-0.031140018395
]
] |
[
false,
false,
false
] |
Br2FN
|
Br2FN
|
A2BC
|
[
"Br",
"F",
"N"
] |
[
0.5,
0.25,
0.25
] |
[
9,
7,
35,
35
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__35"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
11421015668257118868067523794632661571624549931880500483295046623686961454730775613301505233073915205082276974739418267539962247559207929238522883159886365
|
PO_9103169948811921816542860
|
9103169948811921816542860102518754580578537784108874444691924911293239246238735379366976900619761275401961165102666255025180818337244095638817451931444954
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,568.874312
| null | null | null | null | null | null | null | null | null | null | null |
CO_8201850034797365984336729
|
8201850034797365984336729181254334674328891709715348880604677112664786998689770296273341949344186383734852201712923975562296288055417127244843793935090006
|
12014592400427024967103474153077152528944668277410244125272557430971849801490866442805866574355295698336155944260290484467474496888919571018625519504588684
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.000041352149,
1.9447492312,
-0.562607797258
],
[
-0.000024496891,
0.834477852459,
0.628130923108
],
[
1.725100762668,
-0.397801395659,
-0.055530272544
],
[
-1.725081193253,
-0.397882475155,
-0.05555833155
]
] |
[
false,
false,
false
] |
Br2FP
|
Br2FP
|
A2BC
|
[
"Br",
"F",
"P"
] |
[
0.5,
0.25,
0.25
] |
[
9,
15,
35,
35
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__36"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
9864936252626548189174778953071201776177866783572033196572000215042007192783533678696925279048827028750011674046369799895088147138419622074998770079903713
|
PO_8278019334273460543667529
|
8278019334273460543667529416401453734133159551601728346176957571177462636347122685686001527835936263923125517023270716438259872817688752978194175096561290
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,515.337787
| null | null | null | null | null | null | null | null | null | null | null |
CO_1184722270777757554881217
|
11847222707777575548812173973685232167638972440184426305223915821622534422547351658235794848432361719647555083018574745708905427219704342272946705841158286
|
5106241316213000248291647900869121401455233387305551764270890741118380551920457141775281946067044176992435891104413625898378901045766603225287912608229525
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.000042339279,
2.116838324106,
-0.436501452787
],
[
0.000010187279,
0.751729037906,
0.461179634213
],
[
-1.813799166821,
-0.395195451894,
-0.041293154187
],
[
1.813785290479,
-0.395261817594,
-0.041265143987
],
[
0.000005665979,
1.125153311806,
1.891008281813
]
] |
[
false,
false,
false
] |
HBr2FSi
|
Br2FHSi
|
A2BCD
|
[
"Br",
"F",
"H",
"Si"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
9,
14,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__37"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
1153018363120699094879810645449243302819575373549874161232428356319024443431045812815013087047372301334173585498195706538390508243381521252432316790407430
|
PO_1107297146617503136602404
|
11072971466175031366024046974942835409199638846204879694490803453910452103414539211563205204004818372567955469260873318303265031355947807581125964803683099
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,680.424042
| null | null | null | null | null | null | null | null | null | null | null |
CO_8177423300221486058097892
|
8177423300221486058097892262002264419830987799301497582067315428102521766029131202113005116902446657199145404772152936268014470026548896318263733316806826
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.322965512695,
1.155511719188,
0.07051002131
],
[
0.619379017083,
0.872755853805,
-0.099530686735
],
[
-1.774723750661,
0.660378200656,
0.068871337312
],
[
0.957928596907,
-1.306540524054,
-0.061152127809
],
[
0.520576802289,
1.128535777375,
1.2238604593
]
] |
[
false,
false,
false
] |
HBr2FS
|
Br2FHS
|
A2BCD
|
[
"Br",
"F",
"H",
"S"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
9,
16,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__38"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
9996533168120520192739162008940142269855799867400456658099335498549112700426380504353816657801866770791247338262743156639353053402022180717998087117671102
|
PO_7144729211260955242953483
|
7144729211260955242953483639069641201031533626196481689649654880173592371654669713883193406087851623512131122790312617390576584414979565331706214981949852
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -726.803331
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CO_8655406012203069699143892
|
8655406012203069699143892835306090304107465936753932683504218607268357273001475005334838224418889630502306440406996949853594025907964469002774023013896713
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0
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[
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0,
0
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[
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0,
0
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[
false,
false,
false
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Br2
|
Br
|
A
|
[
"Br"
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[
1
] |
[
35,
35
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| 1
| 0
|
[
0,
0,
0
] |
[
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data/MD/4124/MD_7337006555164467397744124.json
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|
PO_2113537786790000837728494
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,264.222491
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CO_5787871208371883735536442
|
5787871208371883735536442624750361415401582068707796581385256636136777172833159146914321182517408035902726457371640882739084166116904732490971643037071614
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[
-1.679250206278,
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1.6578e-8
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[
false,
false,
false
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Br2N2
|
BrN
|
AB
|
[
"Br",
"N"
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[
0.5,
0.5
] |
[
35,
7,
7,
35
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| 2
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__40"
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data/MD/4124/MD_7337006555164467397744124.json
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PO_9577413614460958882974404
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,296.932699
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CO_9075694016822196550734671
|
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[
-0.17996598667,
-1.912324964679,
1.157781139689
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] |
[
false,
false,
false
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H2Br2N2
|
BrHN
|
ABC
|
[
"Br",
"H",
"N"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
7,
7,
35,
35,
1,
1
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| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__41"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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|
PO_5418612371771358162103246
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,297.238501
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CO_6776780753098387053153891
|
6776780753098387053153891303145189176642334482557313584290360602681115995681402197004321744542430742923799099698119132917908302901986864691232583725473825
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[
-0.446535316677,
1.255200142238,
1.320215233798
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] |
[
false,
false,
false
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H2Br2N2
|
BrHN
|
ABC
|
[
"Br",
"H",
"N"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
35,
7,
7,
35,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DMC__DMC__42"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1832061316018720509303852
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,011.457069
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CO_1296958989626363062275736
|
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0
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[
0.000025508201,
1.475275574308,
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] |
[
false,
false,
false
] |
HBr2N
|
Br2HN
|
A2BC
|
[
"Br",
"H",
"N"
] |
[
0.5,
0.25,
0.25
] |
[
35,
7,
35,
1
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__43"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9298574813710778760837269
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,446.082769
| null | null | null | null | null | null | null | null | null | null | null |
CO_7650560164748910996127110
|
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0.033971257407
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[
0.000197750992,
-1.806242002991,
1.044621332107
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] |
[
false,
false,
false
] |
HBr2NO
|
Br2HNO
|
A2BCD
|
[
"Br",
"H",
"N",
"O"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
8,
7,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__44"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1228190175126123657853678
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,445.725511
| null | null | null | null | null | null | null | null | null | null | null |
CO_5148215788130598066777894
|
5148215788130598066777894621106707729543858396572351406639252934887770193927498904601697284496478741512373062109454222169859707892613031061432974396653944
|
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[
0.430038452801,
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1.290683382421
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] |
[
false,
false,
false
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HBr2NO
|
Br2HNO
|
A2BCD
|
[
"Br",
"H",
"N",
"O"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
8,
7,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__45"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_3366567596355873300602667
|
3366567596355873300602667260631659182380150906882728222197318830419974983032726960133300333694742392334728996673393458903074264115221535002449722917836783
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,174.738528
| null | null | null | null | null | null | null | null | null | null | null |
CO_9170075232927847562280423
|
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|
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[
-1.849474254915,
-0.343612141384,
8.52433e-7
]
] |
[
false,
false,
false
] |
Br2NP
|
Br2NP
|
A2BC
|
[
"Br",
"N",
"P"
] |
[
0.5,
0.25,
0.25
] |
[
35,
15,
7,
35
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__46"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1320568683414236929892293
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,205.758284
| null | null | null | null | null | null | null | null | null | null | null |
CO_7296537684741800406989927
|
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|
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[
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[
1.236566778875,
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-0.565504097831
]
] |
[
false,
false,
false
] |
H2Br2NP
|
Br2H2NP
|
A2B2CD
|
[
"Br",
"H",
"N",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
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[
15,
7,
35,
35,
1,
1
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| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__47"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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|
PO_1145428903248719654116190
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,210.062935
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CO_7345248276568987177322248
|
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0.441308872558
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[
-0.114187724884,
-1.795507519233,
1.576684375572
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] |
[
false,
false,
false
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H2Br2NP
|
Br2H2NP
|
A2B2CD
|
[
"Br",
"H",
"N",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
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[
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15,
35,
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1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
PO_4503488635134681836428494
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,208.084313
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CO_3325193687025095124620928
|
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|
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1.55750391051
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-0.927441920569,
-1.253099348116,
-1.45037065033
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] |
[
false,
false,
false
] |
H2Br2NP
|
Br2H2NP
|
A2B2CD
|
[
"Br",
"H",
"N",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
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[
35,
15,
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35,
1,
1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_5848220329121393301465940
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,287.811661
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CO_9735461277731071486415757
|
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|
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|
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0.01874981549
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[
-0.001172600128,
-1.921456855194,
1.42794884289
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] |
[
false,
false,
false
] |
HBr2NS
|
Br2HNS
|
A2BCD
|
[
"Br",
"H",
"N",
"S"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
16,
7,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
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[
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_1287858123878675518485459
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,289.339362
| null | null | null | null | null | null | null | null | null | null | null |
CO_8452741484853786187519039
|
8452741484853786187519039590252427688618537330139291749026362565959811437174478478737183444817775057291814638897699424525207151093529463539129612576673479
|
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[
-0.700430043586,
0.869187437692,
1.597982071017
]
] |
[
false,
false,
false
] |
HBr2NS
|
Br2HNS
|
A2BCD
|
[
"Br",
"H",
"N",
"S"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
16,
7,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__51"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_9778687874632818714113843
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,121.384946
| null | null | null | null | null | null | null | null | null | null | null |
CO_4242214695215233656979039
|
4242214695215233656979039395696390356222720683997704315484901006631091245437056454523480860299997760099986447442541481213066514973045097898544582295511922
|
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0
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0.000010547079
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[
-0.472075251929,
3.062808983397,
-0.000028233121
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] |
[
false,
false,
false
] |
HBr2NSi
|
Br2HNSi
|
A2BCD
|
[
"Br",
"H",
"N",
"Si"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
7,
14,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__52"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_3441779909100394996399989
|
3441779909100394996399989893476863794312618275855323297911457657017554323795483224632838427939146266657764964878412715564789823558119768260788342044129579
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,118.84528
| null | null | null | null | null | null | null | null | null | null | null |
CO_9845063068917540962514661
|
984506306891754096251466156243976285387054789327167037295218461153103351165301950178791021783975977877191118600914292755804658143486006432725254905851078
|
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|
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0,
0,
0
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0,
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0,
0,
0
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[
-0.676132782807,
2.793197204901,
0.000729400724
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] |
[
false,
false,
false
] |
HBr2NSi
|
Br2HNSi
|
A2BCD
|
[
"Br",
"H",
"N",
"Si"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
7,
14,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__53"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1189550951480827025813559
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,155.996496
| null | null | null | null | null | null | null | null | null | null | null |
CO_8930290102986261503910793
|
893029010298626150391079324137228328453702408168443997601335382114944401208417329480238426044818043840129951378697469426223766353399487817232096348203266
|
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|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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2.183294482608,
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0.000102844496,
0.773645955908,
0.456983123019
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0.841240031796,
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2.751575598008,
-0.572368639081
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[
0.000004187896,
0.934960265508,
1.935209784119
]
] |
[
false,
false,
false
] |
H3Br2NSi
|
Br2H3NSi
|
A3B2CD
|
[
"Br",
"H",
"N",
"Si"
] |
[
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] |
[
7,
14,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__54"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2347614095970085103524962
|
2347614095970085103524962392757177098198347085189976996555924404750567308921185838512943266672187556247981913743297184693466453616205693883509762694710295
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,150.477156
| null | null | null | null | null | null | null | null | null | null | null |
CO_7987809051431108346801511
|
7987809051431108346801511962986300643421598530534721818787027893949666757965864838937424396408730774929629931193336599513282350256960573651897511514142524
|
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|
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0
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[
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0.049905606312
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[
1.234567517209,
-2.736254649094,
-0.603504982488
]
] |
[
false,
false,
false
] |
H3Br2NSi
|
Br2H3NSi
|
A3B2CD
|
[
"Br",
"H",
"N",
"Si"
] |
[
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
] |
[
14,
7,
35,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__55"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7084761775268308604713601
|
7084761775268308604713601778154509848888029678469304652316320901362024519817253974666833293729793219319839942930527505520823229504475542246310834218459564
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,153.263956
| null | null | null | null | null | null | null | null | null | null | null |
CO_1302509707179385587713337
|
13025097071793855877133374607077008836850150105873013869086733788865754053593105050220331166875808812434955276254610231500481631000220014786707121039752684
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3647032457618827814596185122956132089462723319902550487333814105109185960660152031798347981411547898158357124868605848327681338585670870575086126337448171
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0,
0
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0,
0
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0,
0,
0
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-0.237082128576,
-2.135915182091,
0.688748637173
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] |
[
false,
false,
false
] |
H3Br2NSi
|
Br2H3NSi
|
A3B2CD
|
[
"Br",
"H",
"N",
"Si"
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[
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
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[
35,
7,
14,
35,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__56"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_5718037089806424630653161
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,593.860813
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CO_4223127858913991027764959
|
4223127858913991027764959375440654681991401173695596757125536079782565431401228770461049247270251602908063158128051758036650988718143009966247623113997297
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[
1.822670448872,
-0.218784485899,
0.0334466134
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] |
[
false,
false,
false
] |
Br2O2
|
BrO
|
AB
|
[
"Br",
"O"
] |
[
0.5,
0.5
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[
35,
8,
8,
35
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| 2
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DMC__DMC__57"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_3749161805104612835789495
|
3749161805104612835789495148953307799165488325264631486971229842939644998793870121216972403109310746681863505846858164031025159519919941365637249532667802
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,160.235812
| null | null | null | null | null | null | null | null | null | null | null |
CO_1117268770639608840011943
|
11172687706396088400119437239927194317603624593417956929660673256300533362475437985551226236031123744918017976320965436799422885745890206589733159278311736
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0
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0
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[
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0.919334082399,
0
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[
1.548831019345,
-0.093123642201,
0
]
] |
[
false,
false,
false
] |
Br2O
|
Br2O
|
A2B
|
[
"Br",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
35,
8,
35
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__58"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_6850638888725450516567297
|
6850638888725450516567297235650576185094806436199013645613360251995143958104720621199037044131245277857093246997297660388682092959625424357543841883580148
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,360.209186
| null | null | null | null | null | null | null | null | null | null | null |
CO_1939867297197249194315545
|
1939867297197249194315545109629837491712952107507345569894904319882807328997925004011011628659312612703147267337009058594927347924269727002785851306123372
|
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|
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0,
0,
0
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0,
0,
0
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0,
0,
0
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0.000251582162,
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0.396374672439,
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[
0.000399638843,
-1.722115804566,
-1.456708584787
]
] |
[
false,
false,
false
] |
HBr2OP
|
Br2HOP
|
A2BCD
|
[
"Br",
"H",
"O",
"P"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
8,
15,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__59"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_8798184406890326648850850
|
8798184406890326648850850319631961714184105232474475839983041353323000330160777457080799471659836084877703802973245280494020126864179306021221225594517238
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,357.500646
| null | null | null | null | null | null | null | null | null | null | null |
CO_7790361686068246471149407
|
7790361686068246471149407616223459278431433969295516053782818501051754413212646982527476613181362532987647218007748345976190590843361258014980849124087210
|
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1.921418514797,
0.273094935966,
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0.818715970559,
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0.507659333961,
0.052309798427
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[
-0.338480297201,
-1.181043964574,
-1.513889410301
]
] |
[
false,
false,
false
] |
HBr2OP
|
Br2HOP
|
A2BCD
|
[
"Br",
"H",
"O",
"P"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
8,
15,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__60"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_8315735931985363002010815
|
8315735931985363002010815652186129005636146194226327740965249203918729810823415170064584507278399630983076771926066822593766231379479992304845325580080039
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,438.312966
| null | null | null | null | null | null | null | null | null | null | null |
CO_4974068916892881283473747
|
4974068916892881283473747223104251907198692385893233479684390609891090184507010092206761467029923870694241602304837094503845369789567403353675989024963646
|
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|
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[
2.032561666988,
-0.230539697104,
0.023285511305
]
] |
[
false,
false,
false
] |
Br2OS
|
Br2OS
|
A2BC
|
[
"Br",
"O",
"S"
] |
[
0.5,
0.25,
0.25
] |
[
35,
16,
8,
35
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__61"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2092164942562827581748058
|
2092164942562827581748058493839537888305182494645619531170830118115583972683263233701551529811493782101025300097183745672007686915939941449431976854508037
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,306.387867
| null | null | null | null | null | null | null | null | null | null | null |
CO_1190507790339430895096606
|
11905077903394308950966067306881919097712621888545373778712959607483721264397875359980398048376402681422953039346922620036171705713132433435218633566782996
|
6493868217661892808926638850203093496553186163675457303482044643576401594360225310563571040043252007448106687910819754737805091182746823472664885590700211
|
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0
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[
-0.174192571592,
1.615376752701,
1.504144094105
]
] |
[
false,
false,
false
] |
H2Br2OSi
|
Br2H2OSi
|
A2B2CD
|
[
"Br",
"H",
"O",
"Si"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
8,
14,
35,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__62"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1111478395848988833934201
|
11114783958489888339342019099505797329912668474403550162497058117376581770695050045917243124161587095294091399030623776556009448407329577929667195349983119
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,303.02122
| null | null | null | null | null | null | null | null | null | null | null |
CO_1192393290517822299945070
|
11923932905178222999450701468368209194203457343395638460346439880523234527815522357629747830489753211506002747435673426358599634572079651002913846450861152
|
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|
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-1.046206358223
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] |
[
false,
false,
false
] |
H2Br2OSi
|
Br2H2OSi
|
A2B2CD
|
[
"Br",
"H",
"O",
"Si"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
35,
8,
14,
35,
1,
1
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__63"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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PO_1286430517561934570129674
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,471.675867
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CO_4586924098113939842123034
|
4586924098113939842123034833319189579491866297267711349891067904599205323788058795523026455665509969423630959002229590073067777471774698716498901119509634
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[
0.584319130673,
1.107419105726,
1.195296763746
]
] |
[
false,
false,
false
] |
H2Br2OS
|
Br2H2OS
|
A2B2CD
|
[
"Br",
"H",
"O",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
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[
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16,
35,
35,
1,
1
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/4124/MD_7337006555164467397744124.json
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|
PO_1013024722789733942244185
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,084.619697
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CO_3322941656880175956469258
|
3322941656880175956469258062862279337585102271711155742090254901351627109133157913027337207118628021120989826248657018602516804909404363670385341133835538
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[
1.790438033181,
-0.583985212901,
0.000010182716
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] |
[
false,
false,
false
] |
Br2P2
|
BrP
|
AB
|
[
"Br",
"P"
] |
[
0.5,
0.5
] |
[
35,
15,
15,
35
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| 2
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__65"
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data/MD/4124/MD_7337006555164467397744124.json
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|
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|
PO_9684036558621564696013640
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,117.809152
| null | null | null | null | null | null | null | null | null | null | null |
CO_3525183401774768268753679
|
3525183401774768268753679715337118839012167217104626377030917573429576345704735325767568861326616241575353607534769904630092473663078739643672007632584358
|
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0
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0.112405592688
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1.755998107096,
0.564630123709,
0.11238289413
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1.039802421983,
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-0.44872111199
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[
-1.040419435245,
-2.861324237907,
-0.44867721023
]
] |
[
false,
false,
false
] |
H2Br2P2
|
BrHP
|
ABC
|
[
"Br",
"H",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
15,
15,
35,
35,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__66"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9409931268870703489646335
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,117.681395
| null | null | null | null | null | null | null | null | null | null | null |
CO_7143259222214606775630920
|
7143259222214606775630920345663450901920351769227646266421603712583780124719879766998484374971679173731973286606732885805948423452947658529240263231934621
|
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|
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0,
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0
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0,
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0
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0,
0
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1.362612967312
],
[
-0.5214457352,
-1.1507052321,
-1.362614511452
]
] |
[
false,
false,
false
] |
H2Br2P2
|
BrHP
|
ABC
|
[
"Br",
"H",
"P"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
35,
15,
15,
35,
1,
1
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__67"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1995773874851545538481553
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -922.864796
| null | null | null | null | null | null | null | null | null | null | null |
CO_2923271793350853091485261
|
2923271793350853091485261690778746150185117749942959152447720552681915286927111929600972056251746983120914709441438350144972014696884549161428678702053824
|
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0
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0,
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0.000126207342
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0.043721933649
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1.75507898394,
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0.000161624621
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[
0.000002156996,
1.382563862886,
-1.366256982064
]
] |
[
false,
false,
false
] |
HBr2P
|
Br2HP
|
A2BC
|
[
"Br",
"H",
"P"
] |
[
0.5,
0.25,
0.25
] |
[
35,
15,
35,
1
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__68"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_6261180228185677550582005
|
626118022818567755058200569862988398591701032951177800742506506820726954316392559569471180866787303019144836312437033027560787601768391227716591079040275
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,200.567848
| null | null | null | null | null | null | null | null | null | null | null |
CO_1055800599618160062058906
|
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|
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|
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[
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[
0.118374725323,
1.79154075337,
-1.548176283989
]
] |
[
false,
false,
false
] |
HBr2PS
|
Br2HPS
|
A2BCD
|
[
"Br",
"H",
"P",
"S"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
16,
15,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__69"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9296251326562563027767406
|
9296251326562563027767406644328728685463827726864089470353609765672220325947881336001493480609611104212627024989372948221876702887443012193786846433665880
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,199.742091
| null | null | null | null | null | null | null | null | null | null | null |
CO_9648632533080643793734380
|
9648632533080643793734380808463855890166496819036951537278947374612752955486803977774015780662205870407610820165462235956644363446415132988687507161297980
|
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|
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0
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] |
[
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0.362471402545
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[
-0.667796532647,
-0.844245992601,
-1.658463972465
]
] |
[
false,
false,
false
] |
HBr2PS
|
Br2HPS
|
A2BCD
|
[
"Br",
"H",
"P",
"S"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
35,
16,
15,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__70"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_5294677568710185256360915
|
5294677568710185256360915887734163806802379067931948120067412313292989152228760417278077886924832249910753222362179816021349194259763144078713489392676839
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,029.635227
| null | null | null | null | null | null | null | null | null | null | null |
CO_1015589029784598371103947
|
10155890297845983711039478583479839795785317684393857005789328342968199899801088884990820045918059771486325890185085882060384370984091707840980446019578738
|
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|
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[
0,
0,
0
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[
0,
0,
0
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] |
[
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2.655669259843,
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0.623174243335,
0.000001515725
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0.000004327295
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1.870492070266,
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-0.000002628186
],
[
0.997267589436,
2.840946627869,
0.000028888399
]
] |
[
false,
false,
false
] |
HBr2PSi
|
Br2HPSi
|
A2BCD
|
[
"Br",
"H",
"P",
"Si"
] |
[
0.4,
0.2,
0.2,
0.2
] |
[
15,
14,
35,
35,
1
] | 5
| 4
| 0
|
[
0,
0,
0
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[
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QMCPACK
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H3Br2PSi
|
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H3Br2PSi
|
Br2H3PSi
|
A3B2CD
|
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DS_dbso1owsqbwv_0
| 1
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QMCPACK
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HBr2PS
|
Br2HPS
|
A2BCD
|
[
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[
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0.2
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[
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
End of preview. Expand
in Data Studio
Cite this dataset
Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DMC. ColabFit, 2025. https://doi.org/None
Cite this dataset
Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. Vector-QM24 DMC. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_dbso1owsqbwv_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Vector-QM24 DMC
Description
Lowest-energy structures with up to 4 heavy atoms from Vector-QM24 (VQM24) with properties calculated using diffusion quantum Monte Carlo (DMC) after DFT optimization. Vector-QM24 is a quantum chemistry dataset of ~836 thousand small organic and inorganic molecules. Dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.
Dataset authors
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/s41597-025-05428-4
Original data link
https://doi.org/10.5281/zenodo.15442257
License
CC-BY-4.0
Number of unique molecular configurations
10780
Number of atoms
79933
Elements included
Br, C, Cl, F, H, N, O, P, S, Si
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
5.62 MB
Size of the auto-converted Parquet files:
5.62 MB
Number of rows:
10,794