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C2H7BrSi
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BrC2H7Si
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A7B2CD
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| 1
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C2H7BrSi
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BrC2H7Si
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| 1
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|
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| -893.252305
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C2H7BrSi
|
BrC2H7Si
|
A7B2CD
|
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[
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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
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QMCPACK
|
DMC-PBE0-ccECP
| -995.825243
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CO_7304629795825332955140066
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C2H3BrS
|
BrC2H3S
|
A3B2CD
|
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[
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data/MD/4124/MD_7337006555164467397744124.json
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| 2025-11-03T11:09:44
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DS_dbso1owsqbwv_0
| 1
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QMCPACK
|
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| -994.987459
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6630193987531937179224997848606847110650453096375073407196339419003259214132568549402140446504184233191917230399368940034516890106694631819675763337493968
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.166032741546,
-0.027122713769,
-0.127612516368
],
[
-0.459979371655,
-0.489303494139,
0.846535814059
],
[
-1.968869633877,
0.718799186796,
0.029997994929
],
[
-1.443789704312,
-1.04558861379,
-0.110182417072
],
[
-2.778655818557,
0.586442240899,
1.104391069079
],
[
-1.196590187454,
-1.284468177338,
-1.154894901029
],
[
-2.203700112385,
-1.705480531345,
0.323992629183
]
] |
[
false,
false,
false
] |
C2H3BrS
|
BrC2H3S
|
A3B2CD
|
[
"Br",
"C",
"H",
"S"
] |
[
0.14285714285714285,
0.2857142857142857,
0.42857142857142855,
0.14285714285714285
] |
[
35,
6,
16,
6,
1,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__206"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
10367646117510018152583256932392796840979426544962058181400986822571763349543939050904862843962206990970140647724894828478146842070508923677977335598933795
|
PO_3443671840669511063778418
|
3443671840669511063778418462106747211873746522684342274302591001743536871104183574436873338907735830093164101937713220743857704878088646047747161656170651
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,028.397572
| null | null | null | null | null | null | null | null | null | null | null |
CO_8439805179156481700117767
|
8439805179156481700117767218168251356286309380822528012433688694006558881407005773340236840637946936551759391062075365776224672099989258909539175409391385
|
6991781373457931206900330300061754512103036306057193045990046941677953994288521662588155386610466107821110006229964925109185198279528515066630377558997456
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.631720472118,
0.363056488659,
0.353933089866
],
[
1.674500977866,
-0.788407682247,
-0.335226627106
],
[
-0.041111560282,
-1.033641513752,
0.417995734072
],
[
-1.162497982846,
0.464242054626,
-0.018191484889
],
[
2.724115823707,
0.435299235214,
1.438556057846
],
[
2.724033542879,
1.252925446339,
-0.267050847011
],
[
2.059525524789,
-1.998994209193,
0.18744848382
],
[
0.036088081102,
-1.095979593727,
1.511442964565
],
[
-0.48119094462,
-1.950147417783,
-0.002452970936
]
] |
[
false,
false,
false
] |
C2H5BrS
|
BrC2H5S
|
A5B2CD
|
[
"Br",
"C",
"H",
"S"
] |
[
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] |
[
6,
16,
6,
35,
1,
1,
1,
1,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__207"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
6202433369383247288721624895433632564049916195974708463140187312630087267750781453538077070027154325001839559153890902726279675910230708189580856745067913
|
PO_1091627089982506800163698
|
10916270899825068001636984106773441985981230939273075854614488013575317233452488295991116375432978214724076658822800584082650225600398126058592008587496165
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,026.555034
| null | null | null | null | null | null | null | null | null | null | null |
CO_7418889438952571254491673
|
741888943895257125449167315654173230983688550587497225950924330090884072568775996381221296157678339230275174577962278905137253974156055871040033429223425
|
1881553248476563045070111985167559571959010572380943276183809421499331727894292083312665505837821544353615164588403686889516600337894117043268975489054034
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.213836486347,
0.033691574075,
-0.083541313312
],
[
0.523558247237,
0.30857964275,
0.628826241419
],
[
1.993972712648,
-0.688440864481,
-0.021982025295
],
[
1.503197692752,
1.101364556117,
-0.117297509732
],
[
0.553721735731,
0.312477571821,
1.718725201525
],
[
1.134160568558,
-0.808919829099,
-1.282263590789
],
[
2.545692304166,
-0.224518664618,
1.41053287593
],
[
2.188132091515,
1.742808453506,
0.4385359497
],
[
1.239790688314,
1.391931484804,
-1.137109204952
]
] |
[
false,
false,
false
] |
C2H5BrS
|
BrC2H5S
|
A5B2CD
|
[
"Br",
"C",
"H",
"S"
] |
[
0.1111111111111111,
0.2222222222222222,
0.5555555555555556,
0.1111111111111111
] |
[
35,
6,
16,
6,
1,
1,
1,
1,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__208"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
3802206430317401282152803034479016092630075142019287146519362465265162490665111918822353176180060998015104415203298280006089505176544908106638121989475557
|
PO_9734208600617425837986803
|
9734208600617425837986803055625237364897555941002409212172553261834528963774221977167455556009264334722277881337638571731150624449194421728264917651861414
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -838.197167
| null | null | null | null | null | null | null | null | null | null | null |
CO_1027733818460253128708381
|
10277338184602531287083817550106047118720236936661795774759030740493603996790254525373646757654650391177372875523981430990172191623308498208200230000392992
|
5147160661890852622126267626387735874228152176937249675736073941712513536295274813943718827957984780786999383535255289289081311067554595349507049476152807
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.843672842762,
-0.030695449475,
-0.000004083598
],
[
-0.994996789538,
0.023192951825,
0.000003804202
],
[
-2.217861976738,
-0.696978030175,
0.000005434802
],
[
-2.114075146638,
0.733948426625,
0.000015394602
],
[
-2.637413429038,
1.687270717425,
0.000026460402
]
] |
[
false,
false,
false
] |
C3HBr
|
BrC3H
|
A3BC
|
[
"Br",
"C",
"H"
] |
[
0.2,
0.6,
0.2
] |
[
35,
6,
6,
6,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__209"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
4850517342995719636701196545151400941785352825081668174381943732396538373839541732103745126034738554203540247521535399979853560257230153061601940742892680
|
PO_1007748186568401706517756
|
10077481865684017065177561143015932962603598271012280321951430870333850007878614200958997445781121080073361716539916387566000943734358363160724293837935580
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -873.641658
| null | null | null | null | null | null | null | null | null | null | null |
CO_2112046023126099723788010
|
2112046023126099723788010374569077177053476067550109531297602515367001764732797633004940754445725736838458413188419178676351120214111565927021668942654219
|
1666114089659072838781552665710867523863489721301636049608833707705364869674923265039845690734913146409507579530365906138510020482762506976587165193997669
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.008932106997,
-0.410365682316,
0.006917041127
],
[
1.854880482097,
0.204748855384,
0.005476069027
],
[
0.708000099997,
0.827469055884,
0.004057600927
],
[
-0.944540257803,
-0.101753851616,
-0.002779109973
],
[
3.506436289097,
-0.672631800316,
-0.930413229173
],
[
3.501439849697,
-0.677569355316,
0.945491078527
],
[
0.612290484797,
1.913808972784,
0.006666208827
]
] |
[
false,
false,
false
] |
C3H3Br
|
BrC3H3
|
A3B3C
|
[
"Br",
"C",
"H"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
6,
6,
6,
35,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__210"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
3531338309746862625017254757911009375971281925228502585016677101137717358577906358585651425958470164983975147804844807017274949883626032331113756012696373
|
PO_3325729773534318655913661
|
3325729773534318655913661805663906831468474856510120035350180673740137802512671179944416749542369886733656062446295085328315437534492113150106853016456421
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -873.630719
| null | null | null | null | null | null | null | null | null | null | null |
CO_2427551997155659951782878
|
2427551997155659951782878650794320995849609015614065619629176161083005046132379797454761344257452413223095269194197704394801650455551009344215576206576893
|
9436395465015273874217712164428878258230379442483586010222840086198582205087435853098215401471836410076397571809955926154503323305051298542689578891147310
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.925488360479,
-0.541517748996,
0.038506549993
],
[
-1.918583403179,
0.125294637504,
0.077010703093
],
[
-0.722418320379,
0.948294510304,
0.126066151293
],
[
0.912421128121,
-0.106666093096,
-0.041694148207
],
[
-3.816045721279,
-1.139139215196,
0.003613844493
],
[
-0.705612317479,
1.673932387504,
-0.696276231407
],
[
-0.646776409079,
1.482475594204,
1.081055212193
]
] |
[
false,
false,
false
] |
C3H3Br
|
BrC3H3
|
A3B3C
|
[
"Br",
"C",
"H"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
6,
6,
6,
35,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__211"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
7269808763561804234739998385802860317301939883475020456309842896217355617577031869641543897893419522453487112995109907151992496298076698275477219609548231
|
PO_7708891939925968968397284
|
7708891939925968968397284010897531673810856591727991901630536557249105636406283731819893044716489613773134301393882800311251831508430123978501783926584266
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -873.630719
| null | null | null | null | null | null | null | null | null | null | null |
CO_6292765821452512041562633
|
6292765821452512041562633228297775819302361375879339818256054883786354355911147947864387861034749501469593285500990518526087801893817242070932774282126202
|
876470195382395226527678811229027942101878252168484182698196227671688693616347772136286869726392271231737901246719398832068948761752113829741137479125306
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.400378321689,
-0.002096979805,
-0.005141292818
],
[
1.939537789089,
-0.001179193405,
-0.002976462418
],
[
0.730413235689,
-0.000410479305,
-0.001107002818
],
[
-1.068208064411,
0.000650361895,
0.001622055382
],
[
3.790611045889,
-0.402251032105,
0.941611901782
],
[
3.787788065489,
-0.622814181505,
-0.825734641818
],
[
3.789896108789,
1.018034579195,
-0.133055656018
]
] |
[
false,
false,
false
] |
C3H3Br
|
BrC3H3
|
A3B3C
|
[
"Br",
"C",
"H"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
6,
6,
6,
35,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__212"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
10208715322996644300451808248199214784546694296837355276622808301348947163948207854044460848285310005325365904897724823940497308398598430249925259354266021
|
PO_8986646260047581478806542
|
8986646260047581478806542118920240916456098170111195066895785291349468897968972926467315061690446602513233839150190846589127944191054138884777461052011373
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -872.719137
| null | null | null | null | null | null | null | null | null | null | null |
CO_6888142903638685912642297
|
6888142903638685912642297991488585881287170295704977786880437738451363161279172636350109060353162790381091483629499456968302585610297443507983884388143982
|
1375867112640064542411293954630882808340293536489299310308075636474400965681149107406335813137920128125303169645202500308260370016264454809139144874359157
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.888556480381,
0.005111535521,
-0.000673602293
],
[
0.956077420519,
-0.064028907279,
0.000640615307
],
[
2.036662311519,
-0.775970656179,
0.000366981507
],
[
2.211810190819,
0.742201241021,
0.002833541807
],
[
2.546818237019,
-1.732080115979,
-0.000695066093
],
[
2.531923048819,
1.249557970821,
-0.918564468993
],
[
2.530517242019,
1.246728191521,
0.926270583107
]
] |
[
false,
false,
false
] |
C3H3Br
|
BrC3H3
|
A3B3C
|
[
"Br",
"C",
"H"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
35,
6,
6,
6,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__213"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
2068477238624481357143015912433778427805120254452991499442354387316219683105864669439358841258385769799296403469347486975323463267191612658924865223692654
|
PO_1185391711084589850655014
|
11853917110845898506550140664485305375819053066432774562965599425918938682475277808379337630632030087006582114286617010206596900637144870835589347750143018
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -872.977917
| null | null | null | null | null | null | null | null | null | null | null |
CO_6421140982736210348960975
|
6421140982736210348960975021798641352461135569992321656249680085926786874356208286288418302281711329564217759949085216119873171460621590192952504311216140
|
3476881017120208950294644348851859483002881875821519605010341519567342915022558023751868809140719385672795986392546162649567868889879463914123055486726915
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.854738591729,
-0.000004752173,
0.041192686035
],
[
1.004711280871,
-0.000001229073,
-0.604927383965
],
[
2.060420837671,
-0.652503694673,
0.192961311935
],
[
2.060413001771,
0.652533773927,
0.192945101635
],
[
0.973119622171,
-0.000014886473,
-1.699147105665
],
[
2.464363094971,
-1.597357009073,
0.540706255635
],
[
2.464342607571,
1.597400503127,
0.540668281835
]
] |
[
false,
false,
false
] |
C3H3Br
|
BrC3H3
|
A3B3C
|
[
"Br",
"C",
"H"
] |
[
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] |
[
35,
6,
6,
6,
1,
1,
1
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__214"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
6741555171301632357670659184297027438075249827020880344063204848242075649852211434517797877438063121742735293840039724005138998722991686769292939055648675
|
PO_4760596200577829074020327
|
4760596200577829074020327690558690460642593697709699486441987516962927046073189139308620517856759186716925279930613898881577811045392191579029921609692721
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -907.929092
| null | null | null | null | null | null | null | null | null | null | null |
CO_6336024354147935570318395
|
6336024354147935570318395927270646145996608998025650147216546423014618768197885255856993356014235953429749332100593599960222871555747273600730044796703748
|
26429890482942756123530627593029224774809239879789864775312303515514871036021201412230981399886845969587687521948785002784788835054552135484615529673169
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0.714491054773,
0.487907334016
],
[
-0.977065568008,
-0.381701927027,
0.316912245116
],
[
0.748189518292,
0.223588928473,
-0.235528380884
],
[
-1.182108825608,
-1.681253070127,
0.510292299716
],
[
-2.947366029308,
0.295943476273,
0.805393501716
],
[
-2.124485647808,
1.262359502573,
-0.455589485084
],
[
-1.642517484108,
1.439108597373,
1.243244720016
],
[
-2.169907791708,
-2.025888375127,
0.826392888416
],
[
-0.397428775308,
-2.423857867827,
0.364936259116
]
] |
[
false,
false,
false
] |
C3H5Br
|
BrC3H5
|
A5B3C
|
[
"Br",
"C",
"H"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
6,
6,
35,
6,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__215"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
2159838664721396716510096307169547965854737080004357078836318656167376025661863109614129337006042222439510827477995457102171770482894352435155096296252163
|
PO_8841295120236393287023450
|
884129512023639328702345018094797235307612217014618093635855640900318915539204901869666619885116965847856433480539377625836329611797557290820732760676516
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -907.806532
| null | null | null | null | null | null | null | null | null | null | null |
CO_3439415593395815246458489
|
3439415593395815246458489775674697391133685525406420994613831832466592404772293112441001676129138217449946362297069491929919172051077390019721091734990807
|
9891264629157026607165582329697851668242196916117815223973197271052706567223033123204521087417758904214253829987789251851083284415557368348169187569508456
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.891810821904,
-0.41901122229,
-0.270004648818
],
[
1.856603913304,
0.00457804791,
0.453624980982
],
[
0.756764172804,
0.84712703291,
-0.099366503318
],
[
-0.964531659196,
-0.08382764709,
-0.008719490318
],
[
2.980441171604,
-0.18158555409,
-1.334483720918
],
[
3.688604255704,
-1.01794235139,
0.176197137782
],
[
1.781830533804,
-0.25485236529,
1.514985508882
],
[
0.610823445004,
1.76902518521,
0.478088060182
],
[
0.917302790304,
1.09751712301,
-1.155198024718
]
] |
[
false,
false,
false
] |
C3H5Br
|
BrC3H5
|
A5B3C
|
[
"Br",
"C",
"H"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
6,
6,
6,
35,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__216"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
12370558186753447592583598857995197376530980365179833722769359786167131845150902864552496337481063402970530143814042713739981240930486175926002712514467429
|
PO_8425849385186140476735746
|
842584938518614047673574656794420863293111021416815469190112857116935824718734770352251895514886406657267995371247135986848622795889103666544586843338438
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -907.858941
| null | null | null | null | null | null | null | null | null | null | null |
CO_4208831909427250214593399
|
4208831909427250214593399661379061130189214252116968532788478037097281081810427898236982310067577364004809326686263663318639870594637338134967966016619463
|
7938627968411725632649034834804292201018260263152915461989418381807798297113034156029649586351769378084064053642365516930968513278314679365476538099584415
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.366743970598,
0.886612234977,
0.000100927493
],
[
-1.909164700098,
-0.536298078723,
0.000128717593
],
[
-0.660932792498,
-0.998302404823,
0.000076059493
],
[
0.886193581502,
0.093461608277,
-0.000054284407
],
[
-1.522641654198,
1.588231476077,
-0.000063661807
],
[
-2.990052019798,
1.088817591477,
0.885421953593
],
[
-2.990308951698,
1.088702788777,
-0.885064159807
],
[
-2.688905474498,
-1.307329426823,
0.000208333393
],
[
-0.419880993698,
-2.061504100023,
0.000108335293
]
] |
[
false,
false,
false
] |
C3H5Br
|
BrC3H5
|
A5B3C
|
[
"Br",
"C",
"H"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
6,
6,
6,
35,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__217"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
2667142328757391231807063379026874107920175656263952345682016500261977597341653274701687875464744372536875823527798327964725575602460751795280790084057200
|
PO_1111923767493887624278530
|
11119237674938876242785304401567871488450148244542110197969345178126638804943956837160722684216426186682153534767696289939957401641795931122004803283469305
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -907.519969
| null | null | null | null | null | null | null | null | null | null | null |
CO_1126601254360722158812975
|
11266012543607221588129750749619007039688507455228497581310806286645491006786043703543405818530208683310035538774506747291770562790113312178185238366073048
|
9119233116330663783783962841455184295590735277285863505336907030369505201269667462901425918079659292604260113868771452162645966602181963932758112316333212
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.8729475286,
0.000052908928,
-0.026186168382
],
[
0.9494416493,
-0.000057894872,
0.570543870118
],
[
1.983487099,
0.755353173328,
-0.205500559482
],
[
1.9833953301,
-0.755593311972,
-0.205500557482
],
[
0.9969850652,
-0.000060852172,
1.659792491018
],
[
1.6609325126,
1.257980782828,
-1.118921593182
],
[
2.7501517131,
1.284555362728,
0.364462847518
],
[
2.7499959986,
-1.284887719872,
0.364463296518
],
[
1.6607807521,
-1.258182004572,
-1.118921806482
]
] |
[
false,
false,
false
] |
C3H5Br
|
BrC3H5
|
A5B3C
|
[
"Br",
"C",
"H"
] |
[
0.1111111111111111,
0.3333333333333333,
0.5555555555555556
] |
[
35,
6,
6,
6,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__218"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
8099056106925730132938715281683835793482403467404458468556629838930364042362757801408291228251713762014286903080666644427961966811006656999690636727873607
|
PO_4962021554608026339074425
|
4962021554608026339074425439367868006243364120788810038975223456356719125835381080409371273420738583963344293733615402099598136556009421150898540899458732
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -941.614611
| null | null | null | null | null | null | null | null | null | null | null |
CO_2965280936133892867530280
|
2965280936133892867530280210860936399046941447690029209631299493277216030936625079132220699076983234515652326110225684003335944232657456457300343055693036
|
331573908069089959933479234806094656205064532950423971195401443659442004305037953499741763155540038138106901915043938237706001703041298166046673532351167
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.714246334408,
-1.270118753222,
0.151837424614
],
[
-1.084913540408,
-0.000060777622,
-0.393471077086
],
[
0.844950368592,
0.000049208278,
0.010525751214
],
[
-1.714394531908,
1.269916894478,
0.151853454514
],
[
-1.635326638608,
-1.308625067422,
1.248851855914
],
[
-2.783025226108,
-1.291572457522,
-0.117931423986
],
[
-1.235826603708,
-2.167992566122,
-0.262495076086
],
[
-1.113308097408,
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[
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1.308418313178,
1.248868423114
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[
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2.167851704978,
-0.262467432286
],
[
-2.783175800308,
1.291249446478,
-0.117915489186
]
] |
[
false,
false,
false
] |
C3H7Br
|
BrC3H7
|
A7B3C
|
[
"Br",
"C",
"H"
] |
[
0.09090909090909091,
0.2727272727272727,
0.6363636363636364
] |
[
6,
6,
35,
6,
1,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__219"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
6467427135662859387298905424926933356492436416749394276424725065827785945703226689268228402590383529518666047569043245628923963944411154322569972488870394
|
PO_3830034155544500644707876
|
3830034155544500644707876024978368441214518896479321858589229718624698005035577684490030918116394105950612777990939278570513214682398073507173893094451840
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -941.535698
| null | null | null | null | null | null | null | null | null | null | null |
CO_5444222565490998503475760
|
5444222565490998503475760968953822311833365384798495103674142067931446131664942829113049884792695621973174549335029486814588403664617355113736409563214103
|
2172504965199482879951220858864551289446711257183392460378421703515089342178604797247909684178155891633149404573418655748416262236576501383484301104434018
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.069785579085,
-1.184812801328,
0.898954876096
],
[
1.904273686085,
0.285501109272,
0.533027336796
],
[
0.506237755885,
0.836628797772,
0.759520933096
],
[
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0.019418486572,
-0.409204504804
],
[
1.420219526485,
-1.823465188928,
0.281840772996
],
[
1.811743270185,
-1.363456415428,
1.955318712896
],
[
3.108959291285,
-1.511508421528,
0.747034065096
],
[
2.585068529085,
0.902116108372,
1.147350113596
],
[
2.194589656585,
0.455921208872,
-0.516629818504
],
[
0.452459124985,
1.912227246272,
0.550717590096
],
[
0.152361273085,
0.653943824072,
1.783517785096
]
] |
[
false,
false,
false
] |
C3H7Br
|
BrC3H7
|
A7B3C
|
[
"Br",
"C",
"H"
] |
[
0.09090909090909091,
0.2727272727272727,
0.6363636363636364
] |
[
6,
6,
6,
35,
1,
1,
1,
1,
1,
1,
1
] | 11
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__220"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9015590521997007922615195
|
901559052199700792261519504218680927932481864642526599294899767138464698233152059019389069255143180492241281183024230952486174556632050214376938527811839
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,349.284631
| null | null | null | null | null | null | null | null | null | null | null |
CO_8141302721704798523712729
|
8141302721704798523712729630619141822258630942483772648855661244277058337957467863596108644176078696317505282250137147317825480462411485652867900611333709
|
4422759310164813234388490129300248823439354661129662874367989241959318155401933828335174829780675073255658237011782758205078907652712335050236821578966183
|
[
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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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1.376425802784,
1.461035987091,
-0.073283950584
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0.550930161784,
0.000005820391,
0.490242825616
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1.376475511684,
-1.460988201909,
-0.073307913984
],
[
0.576983111184,
-0.000003344609,
1.583154766316
]
] |
[
false,
false,
false
] |
CHBrCl2
|
BrCCl2H
|
A2BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.2,
0.2,
0.4,
0.2
] |
[
17,
6,
35,
17,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__221"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1322189605678436192369210
|
13221896056784361923692102763507825596491704575741650581910346412868848550925671689739684911381129603843722710200590903326320833819526480837712957203200179
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,602.831808
| null | null | null | null | null | null | null | null | null | null | null |
CO_2718920570560171656119433
|
2718920570560171656119433736939590542587506658490980204109101618431735416947941689045486240633306810188888065952581974833393613136208435651990046330318021
|
12179320617882432291319817003413230835427187009098327515732835965717622219373211325271275021921955368779433769420063204940039946944806088277985979385213084
|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.836596976888,
-1.650093686021,
-0.177262287476
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[
0.626516655488,
-0.470051819821,
0.428985260324
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0.176609751879,
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[
1.885838687788,
0.676294072579,
-0.053253586376
],
[
0.669098101288,
-0.592571979921,
1.516835860924
]
] |
[
false,
false,
false
] |
CHBrClF
|
BrCClFH
|
ABCDE
|
[
"Br",
"C",
"Cl",
"F",
"H"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
9,
6,
35,
17,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__222"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_6611277044908291371890183
|
6611277044908291371890183592526974455695510046864170093942424514981693212057306769347306474835024321599126852728471325017357202212267091108302978332762331
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -958.209067
| null | null | null | null | null | null | null | null | null | null | null |
CO_2091872003725209919784753
|
2091872003725209919784753720140071885917481079439962822645799700345017674683297364229336186783307527833469581223607064839163216196731008519530845921901349
|
5630103789590544272463549038709753171524687765136100651508342819508956501611508862934197788928616960281620802949350493998101030003728619869931315476405624
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
2.060347261483,
0.209657320769,
-0.000005655192
],
[
0.653448482783,
-0.867661293231,
-0.000007047692
],
[
-1.029853589817,
0.076900236569,
0.000003848708
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[
0.687112223683,
-1.482593441631,
0.904267290208
],
[
0.687106099383,
-1.482583231331,
-0.904288529792
]
] |
[
false,
false,
false
] |
CH2BrCl
|
BrCClH2
|
A2BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
17,
6,
35,
1,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__223"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_6453953013229731790378407
|
6453953013229731790378407182097513086353222826036325036456749001051898679050949407507478206795045098681949885976256362587913899220151537587454675812287272
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,211.213595
| null | null | null | null | null | null | null | null | null | null | null |
CO_9060219139403043482509611
|
9060219139403043482509611271635593015472751815394580220384100972194082591599225653609252373877144841485903520682144920326719171470612685906319701351454761
|
10231720622827788409760473443177193156206639365953147385020326721972184717075942555227800355376029273497776012465381405907875326594625863223268346170545861
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.017708278587,
-1.756180355305,
-0.000004778407
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[
0.679792442787,
-0.556134223405,
-0.000015799007
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[
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0.113161173495,
0.000003991593
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[
1.867866338587,
0.707297863495,
-0.000001700607
],
[
0.206448798187,
-2.379730852005,
9.51393e-7
]
] |
[
false,
false,
false
] |
CHBrClN
|
BrCClHN
|
ABCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
7,
6,
35,
17,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__224"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4795112468141682162911972
|
4795112468141682162911972488564036868347541465797708401738809612111945961136398020925798755959583738507421148475441322125434478899447309656134553763881585
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,210.388165
| null | null | null | null | null | null | null | null | null | null | null |
CO_1112851579949630953698968
|
1112851579949630953698968090721349181629177199592119827074309733652594895727363555734831932471254007304674330347198019573571112806426323689507544099682528
|
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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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[
0.014464046316,
1.268128765483,
0.000025912687
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[
1.256025443616,
1.037466480183,
0.000028888087
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[
2.100619047316,
-0.476694330717,
0.000011864187
],
[
1.925712587816,
1.904432080183,
0.000058030987
]
] |
[
false,
false,
false
] |
CHBrClN
|
BrCClHN
|
ABCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
35,
7,
6,
17,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__225"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4483982160907462785879887
|
4483982160907462785879887847088273054738942309455759026386211635990263463103612263234673339608977101301901570686010238444258756305995106376764502998735086
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,210.149821
| null | null | null | null | null | null | null | null | null | null | null |
CO_8038343782664515838375697
|
803834378266451583837569741715134113286923661730485604795501279581969868196637478186522282676423936082350832294126475193808862683726144863306330467206521
|
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|
[
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0
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[
0,
0,
0
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0,
0,
0
]
] |
[
[
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0.522735973089,
0.000004774085
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0.000004798485
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0.000004098685
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1.180118995311,
0.164803795489,
-0.000003599515
],
[
0.260963771411,
-2.194330255111,
7.39885e-7
]
] |
[
false,
false,
false
] |
CHBrClN
|
BrCClHN
|
ABCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
17,
7,
6,
35,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__226"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1193963282216397334340428
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,244.700117
| null | null | null | null | null | null | null | null | null | null | null |
CO_7110557293919077438980372
|
711055729391907743898037215827754365708311063152202552036981765947247465702917442184038514050237069357812391707123327621680046711709192225305186362626312
|
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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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] |
[
[
1.069397699574,
1.738582149415,
0.150576185515
],
[
0.700836229574,
0.517247859515,
-0.429733070685
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[
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0.036305562615
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1.857942549674,
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0.020147545415
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[
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1.168244785215
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0.457780820174,
2.489420977215,
-0.163908840785
],
[
0.676901092374,
0.582812562515,
-1.521731126085
]
] |
[
false,
false,
false
] |
CH3BrClN
|
BrCClH3N
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
7,
6,
35,
17,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__227"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7306929923043750824893552
|
7306929923043750824893552104269339898160764007489066351235252494460678744181878270178249094972177707597454805415139018905544842809823766939020320602065295
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,242.485791
| null | null | null | null | null | null | null | null | null | null | null |
CO_1324686470647739271884820
|
13246864706477392718848208601682138336884243671577786943517233951024247329496630910528943118692013686755571807540479452044991830330558242665710978813458506
|
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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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1.7867282785,
0.132522253704
],
[
0.616692728701,
0.4906996486,
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[
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0.043729026604
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[
1.851442999301,
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0.038297429904
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[
0.087288840701,
2.4744138227,
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],
[
0.851863943201,
1.7500563978,
1.234117746404
],
[
1.846434454201,
2.1314275945,
-0.219261741696
]
] |
[
false,
false,
false
] |
CH3BrClN
|
BrCClH3N
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
6,
7,
35,
17,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__228"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1202768039195659361158994
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,243.749977
| null | null | null | null | null | null | null | null | null | null | null |
CO_4469162889014980343990175
|
4469162889014980343990175580209541263818404735803331759964193109404858699604962749384638163019360531667301835489585380841713187408226036630757268870180800
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.236074416789,
-0.189790791975,
0.011400512295
],
[
-0.041829516311,
1.156847228225,
-0.323818693505
],
[
-1.257033092811,
0.982445678525,
0.393552911995
],
[
-2.250175961711,
-0.483742024075,
-0.040127739505
],
[
-0.208445324511,
1.114281712625,
-1.330918922705
],
[
-1.897646496211,
1.847096925025,
0.174150657095
],
[
-1.061846443311,
0.913412873325,
1.469653645795
]
] |
[
false,
false,
false
] |
CH3BrClN
|
BrCClH3N
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
35,
7,
6,
17,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__229"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1036623849823655738392716
|
10366238498236557383927162984372458235503937122022458325447761232973382277110772268781078214778239681822910416695664227133657531315232824726401349064384213
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,243.585893
| null | null | null | null | null | null | null | null | null | null | null |
CO_5633619178292454973105169
|
5633619178292454973105169542788057062179247615653838726895023982853068276687050957148715441544759757212930792564949398096499242848265506047219865785798454
|
12525879800166702915509213994222770589993814493513588921196186636465759467321326740949998035291868711557000872888898375640225801684394858117190367517980875
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.217565684871,
0.51271010621,
-0.045108508264
],
[
1.386807103271,
-0.96755110709,
0.340369327136
],
[
0.172412101771,
-1.12927573639,
-0.377474909564
],
[
-1.271792332129,
0.16841540841,
0.019863206336
],
[
1.217381310971,
-0.92130250799,
1.346560932236
],
[
-0.243047461029,
-2.11016369189,
-0.115650713464
],
[
0.348813637171,
-1.05649501019,
-1.455846490364
]
] |
[
false,
false,
false
] |
CH3BrClN
|
BrCClH3N
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
17,
7,
6,
35,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__230"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4753830867337008437779360
|
4753830867337008437779360300208882689006259845960972047935522136945459145139488885266482921708912606225000189725930884832504434526787072450338107892673952
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,243.585893
| null | null | null | null | null | null | null | null | null | null | null |
CO_8498662437484755141579635
|
8498662437484755141579635407414777247202960408581726581953144803654006085560416773782294476935824817386406477315539316340193464871577586527292026550605946
|
8851466615927823445873678707169623951563320285595528373135356064118904292533094544916028668836718745128251741043289553468585463620705197748615653880577383
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.886658103479,
-1.744573079707,
0.141522580207
],
[
-0.649084013779,
-0.539139420407,
-0.421339747093
],
[
1.133701286021,
0.159369915293,
0.028055029607
],
[
-1.886076662079,
0.689468751693,
0.028189665407
],
[
-0.859126994579,
-1.651629670707,
1.105239990507
],
[
-0.673733380879,
-0.643579724607,
-1.509458147093
]
] |
[
false,
false,
false
] |
CH2BrClO
|
BrCClH2O
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"O"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
8,
6,
35,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__231"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
4414229980708619556556337649642125740301907727009628167886543274572569286633024686948420463310022942529635256012856015989223242362367052093135381104411394
|
PO_4657462866286715147700368
|
4657462866286715147700368032428677780377143429828786738256073141750492325927460765599047677491707877027990889921509038902672220184928971146790923855730069
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,392.887258
| null | null | null | null | null | null | null | null | null | null | null |
CO_8002749863416286563623401
|
8002749863416286563623401340990176280219890665972933089767322893144218547923288398106407463453929687314007506615525969398938193289032632584143380859058719
|
4623730365010871230303605490170521889747579912832429957888868652364259590790697650721808424372632166613007472215134442228716182697236893238052420670641089
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.223326716225,
-0.181320094196,
-0.093094526604
],
[
0.053264619075,
1.035209817304,
0.466734893296
],
[
1.230481908875,
0.970560302804,
-0.256175745204
],
[
2.231202619875,
-0.478542585096,
0.121266504496
],
[
1.802911766775,
1.848867378604,
0.069681783696
],
[
1.077121011075,
0.967841079804,
-1.344666068104
]
] |
[
false,
false,
false
] |
CH2BrClO
|
BrCClH2O
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"O"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
8,
6,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__232"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
5698654651253303172158228457856243331130845748791358617967824967834834336222025588299125662605556195495984722767701053713000534670507939397381330570941481
|
PO_5851406207047547430808141
|
585140620704754743080814170362726371603098657660166300264551984457285702733773458783322046538745959392972931227550794821864055429766542000721324478722716
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,392.488067
| null | null | null | null | null | null | null | null | null | null | null |
CO_1036323420344529203883028
|
10363234203445292038830282942505783530554839002956185398400668837723909580812217630677608314141073043638679704925280998293025469213325883006870786898658384
|
2356921352073294146778016325875736956401728938677100301297861026634254352179827134425740289303744313478466901275952733866677002439723410325593167339843159
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.19675945902,
0.48047814287,
-0.126264583961
],
[
-1.31579486612,
-0.87115496313,
0.444318259839
],
[
-0.17225347712,
-1.10643123963,
-0.302295918561
],
[
1.26839687718,
0.17250031977,
0.028960555039
],
[
-0.35266827962,
-1.09648481133,
-1.385446525461
],
[
0.18543012558,
-2.08262230843,
0.046451374139
]
] |
[
false,
false,
false
] |
CH2BrClO
|
BrCClH2O
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"O"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
17,
8,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__233"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
9913631962791691225308291805349660173387622594732854466412033398488772487615585171759489865916724026522319899607034285534791259124416849682826649200125228
|
PO_2777429632079011712086190
|
277742963207901171208619069363223106513668549553719730462139601869139102865351753861306352890093943788713933410765746954076104935115923214644847668006453
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,118.930996
| null | null | null | null | null | null | null | null | null | null | null |
CO_4316832895228753910512895
|
4316832895228753910512895404276192058260337690143524005305545179938472382680955724556598552433177153785338093788888500637293575370588497638751970139518254
|
7025806224093174170077444073214613076203226487634177180267385961288432573500138627444288376148047918605294979289500983597261286640844326601120862298164741
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.333773293462,
1.621112501835,
0.000039644588
],
[
-0.610319301409,
0.099125899583,
0.000011166919
],
[
1.275042482494,
-0.030056367832,
-0.000026338898
],
[
-1.409589308001,
-1.434396657505,
0.000019739991
],
[
-2.675766109681,
1.120968771199,
0.000026187243
]
] |
[
false,
false,
false
] |
CHBrClP
|
BrCClHP
|
ABCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
15,
6,
35,
17,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__234"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_8600921440931584130112230
|
860092144093158413011223058930562917192674500846736444346139263569365358286750733791624240550227175890607192281303755960434086222514019949564900920334919
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,120.017955
| null | null | null | null | null | null | null | null | null | null | null |
CO_9642748942289157827684830
|
9642748942289157827684830680102023620221030611204308937056507050275643983020189636707683566039070624832662036707135147129611433116829513079893012724729747
|
13153463407083428496774573979087317144835537925118563636124085352395363325093965633123025005255433940712874041949240675008917184871392105742006773365981970
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.253067275346,
0.377112053445,
-0.000014485918
],
[
-0.026204988903,
-1.438332149072,
0.000019654639
],
[
-1.589400936739,
-0.845569814104,
0.000013596699
],
[
-2.190739031331,
0.759407900143,
0.000010262244
],
[
-2.37925970577,
-1.606711335181,
0.00001231087
]
] |
[
false,
false,
false
] |
CHBrClP
|
BrCClHP
|
ABCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
35,
15,
6,
17,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__235"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
9894992844168004898424902298895502165652552352903833683874297151196554975852464667562246300178598658162699442943674964382419026968961913189311274733520486
|
PO_1273251058691079830651987
|
12732510586910798306519878534531015965905930545436096664108794982781312785725092253786265759445635938744271451295578068515822914389407249751112000892978847
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,120.008431
| null | null | null | null | null | null | null | null | null | null | null |
CO_5214688608659117842722125
|
5214688608659117842722125422800742402726378803090527729660298359912046364633224956455804290969654045015443353825232238476987288011191670386269307642028656
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.916490536602,
1.028161033383,
0.000020281423
],
[
1.564167675152,
-1.008259242756,
-0.000008481484
],
[
-0.097919053872,
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],
[
-1.442101330443,
0.142639111794,
-9.22834e-7
],
[
-0.47861903154,
-2.177145227844,
-0.000046263554
]
] |
[
false,
false,
false
] |
CHBrClP
|
BrCClHP
|
ABCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
17,
15,
6,
35,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__236"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1491476695768355312736474
|
1491476695768355312736474478278301074652274879696636010856828510950920826549719424299493871150458589573578443031694614972215912668312722859649698794562819
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,152.539507
| null | null | null | null | null | null | null | null | null | null | null |
CO_2351739332447772890055213
|
2351739332447772890055213387646610305671407188137897524160457219684953970690006751475420877015768886345720313084265581551932835103345037291716457618023829
|
7714983122212275570881676915707024990088577186956422767763775661749261212061131996710951418148096779660796426733168356686540133905289449509241233634639723
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.294241391379,
1.655157221835,
0.065925171835
],
[
-0.579820350124,
0.015175251766,
-0.494350856595
],
[
1.2960236881,
-0.049013185473,
0.017967209824
],
[
-1.447106329457,
-1.435155584011,
0.08012622435
],
[
-1.352875592048,
1.314020294724,
1.449459464025
],
[
-2.656081529652,
1.302594579685,
-0.186606572052
],
[
-0.586104253497,
-0.031608204152,
-1.589898518298
]
] |
[
false,
false,
false
] |
CH3BrClP
|
BrCClH3P
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
15,
6,
35,
17,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__237"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
10515228617304939489166202666356431748772362960845348986121329087218167530904750439539109906616276286912691743228085251302339672122849775636631541406917269
|
PO_1040387633639552339789363
|
10403876336395523397893638730593891883410444750233649243909423579065984548266255766882977672091604262224874381252787610073327450984876273407646109908909489
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,154.672063
| null | null | null | null | null | null | null | null | null | null | null |
CO_3293140545121945406388485
|
329314054512194540638848557922908278036748026991223851688446496839076313225482205215372645891658201273832809546110718114489080962204538126002271603054931
|
9426230796495161053053791241438378276960663488335326098957833037964454007279675097037178247213398871182706224564088903245490540686408733793260318847390833
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.886672184828,
-1.914145615435,
-0.55489825913
],
[
0.661815858288,
-0.551223906969,
0.661493195746
],
[
-1.313869849283,
0.227911162938,
-0.068299150169
],
[
1.993749225802,
0.820756807601,
-0.17422212387
],
[
1.895361585836,
-2.329490922674,
-0.406635073505
],
[
0.141472989319,
-2.692539818686,
-0.33136404426
],
[
0.771498395785,
-1.570451378332,
-1.591522822619
]
] |
[
false,
false,
false
] |
CH3BrClP
|
BrCClH3P
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
6,
15,
35,
17,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__238"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
4361853410171819822711638266735222138079374337403396292078738760494925798139691211658003457465280700617094509039936017264143426749063636521898214019110336
|
PO_1320434435163407323519275
|
13204344351634073235192752179247918161647024395181958679744372136706793958832494927219206737895203666072808913935838871500038069201280760470758203514842821
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,153.536042
| null | null | null | null | null | null | null | null | null | null | null |
CO_8088963987173363026921284
|
8088963987173363026921284753972488595498782903344660730216847181903813468486029805445416132384929535726286352391472538299016708764066798741889080545600060
|
13011655400766186055760309683891954191836945005477813925378423716110512907241717521270979086431619632973154768647579981459018297555275452753519918250877334
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.710160356708,
0.156287238459,
0.012908225916
],
[
-0.292520262422,
-0.865143444975,
-0.074712511099
],
[
-1.356476153267,
0.666395064129,
-0.164179800612
],
[
-3.053572324321,
0.141839454314,
0.07089805177
],
[
-0.436633564307,
-1.034358589434,
1.336409344801
],
[
-1.273829614321,
1.119256628234,
-1.16087550412
],
[
-1.112372829236,
1.409522432784,
0.604726483099
]
] |
[
false,
false,
false
] |
CH3BrClP
|
BrCClH3P
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
35,
15,
6,
17,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__239"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
4946661345383354828507351635600650749958565036657308182809930647619630564215717098102474251059756510139667522486276329611318449891854244412694912210602216
|
PO_6614260538022161021254735
|
6614260538022161021254735654230193784666227005953610100767494126059828762879547549835413419305240808290858641843736445279435143772504854910372032323194857
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,153.577567
| null | null | null | null | null | null | null | null | null | null | null |
CO_1990680663384612847525226
|
1990680663384612847525226086215375732796540547665195621491354158299376260326602857822795375198427184107888258767510044258920515530946513318668604263844591
|
5776440899914393712555383761641603657248043206869310799657471282486587923694972001385102757556046246794260612847030134629551266290557130851039503838739031
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.966332878678,
0.309246193296,
0.069143984106
],
[
1.16463496848,
-0.748933597954,
-0.094580174386
],
[
0.014973750321,
0.71210929199,
-0.182814730188
],
[
-1.789772596903,
0.027254207508,
0.024850753177
],
[
0.983961352274,
-0.966214755093,
1.306059326277
],
[
0.078440400547,
1.184587959355,
-1.171165161067
],
[
0.191594939388,
1.455665575169,
0.603542197051
]
] |
[
false,
false,
false
] |
CH3BrClP
|
BrCClH3P
|
A3BCDE
|
[
"Br",
"C",
"Cl",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
17,
15,
6,
35,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__240"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
11219152596326111062052755660856210682065964488764884403455554475694835564768252951030739294563780707306967824654353649870890040368279242701488464551625388
|
PO_1022682397415001845920676
|
10226823974150018459206767904469013021069239380471357551002661415175966117007762739592306822605621906145964270627741924695742462347253709455908225449740478
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,201.746917
| null | null | null | null | null | null | null | null | null | null | null |
CO_8690100045664263651342503
|
8690100045664263651342503295263627364649619339564200106790874280033383281352683643749496043781015986387905053938501777901893747931270133686488292492509388
|
5017223210168544349148824982955690124458761694909532815873393823229967755783575051736021086797914338554925654117779712353123984829440462839606988924417148
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.414456255367,
-1.525213791611,
-0.000074294552
],
[
0.615324945173,
-0.135404602636,
0.000154980887
],
[
-1.27469869442,
0.00689879902,
-0.000419178341
],
[
1.372367201439,
1.425401566257,
0.000960753221
]
] |
[
false,
false,
false
] |
CBrClS
|
BrCClS
|
ABCD
|
[
"Br",
"C",
"Cl",
"S"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
16,
6,
35,
17
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__241"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
702863714196151966510729257771260885332034005605214626812451419366004848843230958256859979184735195245703399068713114944555188356868287678213383497147518
|
PO_4744756146340778430363543
|
4744756146340778430363543160225200329951803451344390116142516878341975557949059845491272716935733281761653965098260886652259318141657986552622684162045800
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,235.089138
| null | null | null | null | null | null | null | null | null | null | null |
CO_1195857547992074129038893
|
11958575479920741290388937268590001193709889651037220286093835214537894457778838240788136910958787728650462296147938844524151008944288484247299625002694017
|
4557388940274843658466615416433940950659133282932218006430118626820750612567473114218235518940772865336736281385768482556939137350770424901635538399071352
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.425606026496,
1.541912478779,
0.069569387573
],
[
-0.580599594496,
0.048251890079,
-0.470260005127
],
[
1.303316842804,
-0.004265027321,
0.020823342773
],
[
-1.385309681796,
-1.456678802021,
0.055747069173
],
[
-1.246281180196,
1.328681174479,
1.392980883473
],
[
-0.605365563196,
0.058282888679,
-1.565542576427
]
] |
[
false,
false,
false
] |
CH2BrClS
|
BrCClH2S
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
16,
6,
35,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__242"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
8132156947806675982387842631558756832945721522231614202027988294739839256998489146995199631529900525197118512208502487254455708129920008620771827326036405
|
PO_1223894015501098560024464
|
12238940155010985600244649469541963923852478787695534733149176468623603138756175991126767968778740328243167766047217842299881118660622279780815706485217089
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,235.276624
| null | null | null | null | null | null | null | null | null | null | null |
CO_1327591670769789989647423
|
13275916707697899896474231829208806802558332529942733701846687002485867763281067884529276519189095878618930156008528432249969844860242658141962494261865172
|
3766375636741218102081339774086450644353985902196167348332034952092372416916384869638740703698716155845304876099463688354303942542411222869736050008763413
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.361528820709,
-0.310425304626,
-0.13132378651
],
[
-0.144614112091,
1.283051586674,
-0.25786769701
],
[
-1.424732524091,
0.634089263374,
0.82059476379
],
[
-2.361662499291,
-0.742223449526,
0.17128141349
],
[
-2.114903731991,
1.478502394974,
0.96345651379
],
[
-1.005241162491,
0.329414242674,
1.78679031629
]
] |
[
false,
false,
false
] |
CH2BrClS
|
BrCClH2S
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
16,
6,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
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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
| -1,235.108294
| null | null | null | null | null | null | null | null | null | null | null |
CO_1244951826905105607817168
|
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[
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[
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[
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0.683380079774
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[
0.102153267309,
0.581790354793,
1.692003984374
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] |
[
false,
false,
false
] |
CH2BrClS
|
BrCClH2S
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
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[
17,
16,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__244"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_1301670425425526165168418
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,028.568922
| null | null | null | null | null | null | null | null | null | null | null |
CO_7382707092503110522652592
|
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[
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0.000769179595
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0.015152918095
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0.180703344114,
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[
2.838419377197,
1.076299210114,
-0.013185341305
]
] |
[
false,
false,
false
] |
CBrClSi
|
BrCClSi
|
ABCD
|
[
"Br",
"C",
"Cl",
"Si"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
35,
14,
6,
17
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__245"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_5183114324017153178957332
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,028.582419
| null | null | null | null | null | null | null | null | null | null | null |
CO_3664407796578144670720449
|
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|
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0
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[
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0.244651359714,
0.000311634333
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-0.000040439667
],
[
-1.815321333735,
0.264307000914,
0.000157987533
]
] |
[
false,
false,
false
] |
CBrClSi
|
BrCClSi
|
ABCD
|
[
"Br",
"C",
"Cl",
"Si"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
17,
14,
6,
35
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__246"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_1024825818489266538646839
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,062.189596
| null | null | null | null | null | null | null | null | null | null | null |
CO_9986748487259125803341124
|
9986748487259125803341124891629662294051128838342230989198384888028022795356060456385608273691305633604505669325398932136381500107922836241411992484004064
|
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|
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0
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[
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0,
0
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0
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[
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0.08622772598,
0.000058547379
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0.000288344579
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1.57699821228,
0.000183276279
],
[
0.740026195405,
2.86412842238,
-0.000169348021
]
] |
[
false,
false,
false
] |
CH2BrClSi
|
BrCClH2Si
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
14,
6,
35,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__247"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7495369779818591062214669
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,065.487589
| null | null | null | null | null | null | null | null | null | null | null |
CO_7879834624993530224074973
|
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|
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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
]
] |
[
[
1.116424404277,
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3.81981e-7
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0.695269331877,
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0.000002783181
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0.952657041211,
0.000016588081
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],
[
2.164087804977,
-2.528472611789,
0.000006322281
]
] |
[
false,
false,
false
] |
CH2BrClSi
|
BrCClH2Si
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
6,
14,
35,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__248"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1607716166100131360601229
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,063.76734
| null | null | null | null | null | null | null | null | null | null | null |
CO_9021271968474871032664717
|
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|
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|
[
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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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[
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0.004821280712
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[
2.500138282397,
-1.724292247507,
-0.023419316388
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] |
[
false,
false,
false
] |
CH2BrClSi
|
BrCClH2Si
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
14,
6,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__249"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2462894569554294784648058
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,063.914009
| null | null | null | null | null | null | null | null | null | null | null |
CO_6625352941632809599211290
|
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|
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|
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0
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[
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0
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[
0,
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0
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[
[
2.479367687863,
0.327330781393,
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[
1.190960139563,
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0.035861666274
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0.528699969493,
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0.073638322074
],
[
-1.144854867037,
-1.985532710607,
0.061330247374
]
] |
[
false,
false,
false
] |
CH2BrClSi
|
BrCClH2Si
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
17,
14,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__250"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_9023581170656499703901555
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,096.751676
| null | null | null | null | null | null | null | null | null | null | null |
CO_4187704560161363115967370
|
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|
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0.070127465723,
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]
] |
[
false,
false,
false
] |
CH4BrClSi
|
BrCClH4Si
|
A4BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
14,
6,
35,
17,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__251"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1325971604215711478600357
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,100.364341
| null | null | null | null | null | null | null | null | null | null | null |
CO_5460787512651261033055040
|
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[
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0,
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0
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[
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0.262569124097,
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0.815909586297,
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[
0.722919000421,
-0.597502348103,
1.969566097404
]
] |
[
false,
false,
false
] |
CH4BrClSi
|
BrCClH4Si
|
A4BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
6,
14,
35,
17,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__252"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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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
| -1,098.473558
| null | null | null | null | null | null | null | null | null | null | null |
CO_9205168506905002849608284
|
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|
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|
[
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0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.783927343876,
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0.718951567311,
0.000280860711
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0.000229654011
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0.000891228811
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],
[
-1.381963545424,
-1.370928043489,
0.893293538911
]
] |
[
false,
false,
false
] |
CH4BrClSi
|
BrCClH4Si
|
A4BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
35,
14,
6,
17,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__253"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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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
| -1,098.616309
| null | null | null | null | null | null | null | null | null | null | null |
CO_4220806297899768892191239
|
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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
]
] |
[
[
3.110381834896,
0.262230863595,
0.011065334503
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[
1.210210031996,
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0.003451628703
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0.790918176695,
0.000760297103
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1.235279964403
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1.422258328395,
0.896209592503
],
[
0.020859628896,
1.424414069495,
-0.892656562097
]
] |
[
false,
false,
false
] |
CH4BrClSi
|
BrCClH4Si
|
A4BCDE
|
[
"Br",
"C",
"Cl",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
17,
14,
6,
35,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__254"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9210107646432147844804020
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,232.112838
| null | null | null | null | null | null | null | null | null | null | null |
CO_7314583756014349815706948
|
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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
]
] |
[
[
1.413928468281,
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[
0.55541487687,
0.037991548737,
0.620405098017
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1.410008034813,
1.429755183637,
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0.6076405506,
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0.547467199073
],
[
1.046535351597,
-1.828876976096,
-1.308544962766
]
] |
[
false,
false,
false
] |
CH2BrClS
|
BrCClH2S
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
16,
6,
35,
17,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__255"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9731211244856384901623871
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,233.487911
| null | null | null | null | null | null | null | null | null | null | null |
CO_5912966725392301338184991
|
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|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.943087895381,
0.318673367295,
0.191602065318
],
[
1.027196202017,
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-0.306945515255
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[
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0.54560108156
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[
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0.395163405737,
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1.575532776477,
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0.454045054975
],
[
-0.438597617683,
-1.05864815434,
1.59778767316
]
] |
[
false,
false,
false
] |
CH2BrClS
|
BrCClH2S
|
A2BCDE
|
[
"Br",
"C",
"Cl",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
17,
16,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__256"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1157897065936180474704966
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,264.811481
| null | null | null | null | null | null | null | null | null | null | null |
CO_3642781091884219427513453
|
3642781091884219427513453052089006330130558630726368553977410349147902512419978880122484303473918702174071098536456088506785519754367367734023614581636662
|
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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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-0.459363780132,
-0.027083895627
],
[
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0.398279585069,
0.644115206921
],
[
1.113043348139,
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],
[
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2.038014844718,
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[
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0.758717666551,
-0.659148500244
],
[
-0.085411261205,
0.504170563107,
1.721623890494
]
] |
[
false,
false,
false
] |
CH4BrClS
|
BrCClH4S
|
A4BCDE
|
[
"Br",
"C",
"Cl",
"H",
"S"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
16,
6,
35,
17,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__257"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1182220619414584336085550
|
11822206194145843360855508659916997256943637054609164328372947683958040510083729255934967018286339598689624105533248792885116469192531197921824688283683280
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,856.612242
| null | null | null | null | null | null | null | null | null | null | null |
CO_9348223552737357825054405
|
9348223552737357825054405684143229263444691888838927557627618595614386054989872014906000137034520796420220526828969876669861628840737066832088057543395060
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.555488880006,
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],
[
0.983476770906,
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0.392618232098
],
[
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0.000007806187,
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],
[
1.555507224606,
1.086256799487,
-0.138643073202
],
[
1.103494982106,
-0.000023537013,
1.483857909498
]
] |
[
false,
false,
false
] |
CHBrF2
|
BrCF2H
|
A2BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.2,
0.2,
0.4,
0.2
] |
[
9,
6,
35,
9,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__258"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2014235518944225519918421
|
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| 2025-11-03T11:09:44
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DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,211.587861
| null | null | null | null | null | null | null | null | null | null | null |
CO_1948076995680844677701295
|
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[
-1.251074247936,
1.233023209809,
0.911409153226
]
] |
[
false,
false,
false
] |
CH2BrF
|
BrCFH2
|
A2BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
9,
6,
35,
1,
1
] | 5
| 4
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DMC__DMC__259"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_1303427642446895737591792
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,464.856666
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CO_8577480651610925284717575
|
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1.121954311911,
0.00000868031
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[
-1.242602553532,
-1.969341934689,
0.00002303891
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] |
[
false,
false,
false
] |
CHBrFN
|
BrCFHN
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
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[
7,
6,
35,
9,
1
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| 5
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DMC__DMC__260"
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data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_1857233127720207736794649
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,463.942962
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CO_6660104060134320891415220
|
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[
2.581217043521,
1.234698913509,
-0.000099545691
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] |
[
false,
false,
false
] |
CHBrFN
|
BrCFHN
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
35,
7,
6,
9,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__261"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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PO_3788398415365752049030625
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,462.736817
| null | null | null | null | null | null | null | null | null | null | null |
CO_1130435447344889983538117
|
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[
0.447472971519,
2.067258052903,
0.000092133765
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] |
[
false,
false,
false
] |
CHBrFN
|
BrCFHN
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
9,
7,
6,
35,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__262"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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PO_3505961018157018859861214
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,498.31799
| null | null | null | null | null | null | null | null | null | null | null |
CO_1149720116674512936319127
|
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[
1.078341401203,
0.023109640296,
-1.507287700615
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] |
[
false,
false,
false
] |
CH3BrFN
|
BrCFH3N
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
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[
7,
6,
35,
9,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__263"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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PO_7822859979360767272233364
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,495.107591
| null | null | null | null | null | null | null | null | null | null | null |
CO_1339703366511887325427042
|
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[
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[
-2.686835007821,
-1.13753445232,
-0.18930323398
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] |
[
false,
false,
false
] |
CH3BrFN
|
BrCFH3N
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
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[
6,
7,
35,
9,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__264"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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PO_2734202125542862116047624
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,497.210242
| null | null | null | null | null | null | null | null | null | null | null |
CO_6377649853953379872344535
|
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[
-1.518482228129,
-0.350390924994,
-1.500168200281
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] |
[
false,
false,
false
] |
CH3BrFN
|
BrCFH3N
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
35,
7,
6,
9,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__265"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_5761689119481317526324945
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,496.069895
| null | null | null | null | null | null | null | null | null | null | null |
CO_9369366223119110576598900
|
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|
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[
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[
0.810668645583,
0.937082433823,
1.401779774781
]
] |
[
false,
false,
false
] |
CH3BrFN
|
BrCFH3N
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"N"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
9,
7,
6,
35,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
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[
"Vector-QM24_DMC__DMC__266"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_6212214447846873089304087
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,615.298841
| null | null | null | null | null | null | null | null | null | null | null |
CO_5324851459052583431671909
|
5324851459052583431671909512275879806937463628513709921695532975988606265963294196157663500019038637244507879255396495275497772888939094830273149133290458
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[
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0
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[
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0
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[
false,
false,
false
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CBrFO
|
BrCFO
|
ABCD
|
[
"Br",
"C",
"F",
"O"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
8,
6,
35,
9
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__267"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_7254130126672059690867024
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,648.161651
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CO_6712993323217471314873015
|
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[
1.08731988838,
0.018536552107,
1.512526522507
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] |
[
false,
false,
false
] |
CH2BrFO
|
BrCFH2O
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"O"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
8,
6,
35,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__268"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_3524632680438566977995609
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,646.419224
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CO_5156655713596211315901206
|
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[
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[
1.495311437902,
0.400447696201,
-1.422297358723
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] |
[
false,
false,
false
] |
CH2BrFO
|
BrCFH2O
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"O"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
8,
6,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__269"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9659697373954067201990226
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,644.278205
| null | null | null | null | null | null | null | null | null | null | null |
CO_1232098206071962661572748
|
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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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0.8593064487,
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[
0.491438273291,
1.9354163817,
0.022069246792
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] |
[
false,
false,
false
] |
CH2BrFO
|
BrCFH2O
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"O"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
9,
8,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__270"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1000955377900614852514604
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,372.265354
| null | null | null | null | null | null | null | null | null | null | null |
CO_3369285703436283422047965
|
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0,
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[
0,
0,
0
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[
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-0.00000379126
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[
2.950445741872,
-0.342024515875,
-0.000014539705
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] |
[
false,
false,
false
] |
CHBrFP
|
BrCFHP
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
15,
6,
35,
9,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__271"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_2863709468692682543764667
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,373.190024
| null | null | null | null | null | null | null | null | null | null | null |
CO_1316141537928457953971450
|
13161415379284579539714508509939067757307805081322494216033257783690969993151632193572518100388225114132497705295926059646556914267081274110789520463125894
|
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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
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[
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0.00002166782
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[
-2.989237582475,
-0.501288886847,
0.000024637149
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] |
[
false,
false,
false
] |
CHBrFP
|
BrCFHP
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
35,
15,
6,
9,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__272"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_7951071174293328139011428
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,373.535336
| null | null | null | null | null | null | null | null | null | null | null |
CO_1183288426582053525548404
|
11832884265820535255484046384505764432851593904963124779260290908502365356781240915920801208085564150168857017737816315535800605753927028783345020785130792
|
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|
[
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0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
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1.77286914099,
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0.000074030988
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1.910161345643,
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0.000004277416
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[
0.172561998335,
-2.049438081678,
-0.00008870906
]
] |
[
false,
false,
false
] |
CHBrFP
|
BrCFHP
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
9,
15,
6,
35,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__273"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
12683841443501025117328481576819060193248357392814969324336964131193480713777204849139979067112830674797332073417917957879837755280597961514567044768180328
|
PO_6276997211993866446409594
|
6276997211993866446409594400850376045384595268385884044214902798865237721067780550349967540001706005646096645329853366439595226865962009412735972379397662
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,405.936695
| null | null | null | null | null | null | null | null | null | null | null |
CO_6085365463623131454525402
|
6085365463623131454525402439986601964666756415792529601937832306774202442498615782676348675391859437842192715650524598297386484877797116642204228241896825
|
10221300840886493531144064103931487971300819268471412153262860894647566151620406873825164166311192435259183021553561999106150844000694687234662974229053477
|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.927924351212,
0.792841137577,
0.034892037176
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[
0.65152762621,
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[
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0.174303096003,
0.009242003078
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[
0.839674986929,
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0.186943063996
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[
1.792596755472,
0.579017359522,
1.438286843851
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[
3.031538346051,
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-0.10017033186
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[
0.640733491214,
-0.657414158164,
-1.518913397935
]
] |
[
false,
false,
false
] |
CH3BrFP
|
BrCFH3P
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
15,
6,
35,
9,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__274"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1148921999836082007204207
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,408.2858
| null | null | null | null | null | null | null | null | null | null | null |
CO_1226538292828150528108625
|
122653829282815052810862559319131560160854660952728989044855944626478556461582962948529497921173782561297293338855095543739624048260573250528068978318171
|
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[
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0,
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0
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[
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0,
0
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[
0,
0,
0
]
] |
[
[
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[
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0.049062512331
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[
-1.083387789548,
-1.448018183661,
-1.552917858813
]
] |
[
false,
false,
false
] |
CH3BrFP
|
BrCFH3P
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
6,
15,
35,
9,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__275"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4766128407214473674191326
|
4766128407214473674191326959620352245725915989121952370469132711623903077140547031736095805384471129050167139405530024860005007307500443012445223719364724
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,406.736574
| null | null | null | null | null | null | null | null | null | null | null |
CO_1279767908604965094276429
|
12797679086049650942764295489699129033900338332464290115148624128046571819855826293154223930418225572615876242883751028863884997178485671790958645039683059
|
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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
]
] |
[
[
1.04945778615,
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[
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0.325281030851,
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[
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0.265856588376
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0.242724903138
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[
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-1.525111976408
],
[
-1.396822158937,
1.191427467627,
-1.513296142168
]
] |
[
false,
false,
false
] |
CH3BrFP
|
BrCFH3P
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
35,
15,
6,
9,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__276"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1184024013896614814716336
|
11840240138966148147163364763222212006441335499758611612088125655456686497514865840710460525740401268921564572273261593469594829050342756686301028663484544
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,407.06624
| null | null | null | null | null | null | null | null | null | null | null |
CO_1289965279559082403613799
|
1289965279559082403613799703805095127851426777637529390355739633852309776162356824423506508051365242418736014971734028018888948435928649193270120767126109
|
6033136004260737679503878852080019216552776772010114061538585630479049700765135350747068930318170072619785299728656585301665054309529196667680667422345500
|
[
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0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
2.928104705118,
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[
1.591684956768,
0.551778924957,
0.102115170097
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[
0.332054019502,
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0.152133110011
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[
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0.028991585197,
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[
1.361379654298,
0.856374887458,
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[
0.350223335703,
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1.120100008345
],
[
0.452981005161,
-1.535754443085,
-0.663174989126
]
] |
[
false,
false,
false
] |
CH3BrFP
|
BrCFH3P
|
A3BCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.14285714285714285,
0.14285714285714285,
0.14285714285714285,
0.42857142857142855,
0.14285714285714285
] |
[
9,
15,
6,
35,
1,
1,
1
] | 7
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__277"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
4188747068783994860725061771245321099811314198201185439891826506890687637994341715114676984272762970244299428960910123679628115505519293869051311809524576
|
PO_7439553166563367100560525
|
7439553166563367100560525319044990886353702741012306570137989376431990540976569802658949344284360403297715388154928637530278130468008106720666027986155645
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,371.864013
| null | null | null | null | null | null | null | null | null | null | null |
CO_4201032412220116259091397
|
4201032412220116259091397564645569234344550533642950597770805846150196659485584891620250134184936572592521957987042438508286190562978137773731291790379983
|
7787259295345280379139091283566051289752696209618764190760319338489894416670822204006345242702257028577879857325799139648464481340204437679371951964206178
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.455495001155,
-2.549671101276,
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[
-0.153570882575,
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[
0.39291352889,
1.062498944016,
5.89438e-7
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[
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-0.909839887404,
0.000002055188
],
[
1.551563689306,
-2.630152532269,
0.000002420655
]
] |
[
false,
false,
false
] |
CHBrFP
|
BrCFHP
|
ABCDE
|
[
"Br",
"C",
"F",
"H",
"P"
] |
[
0.2,
0.2,
0.2,
0.2,
0.2
] |
[
6,
15,
35,
9,
1
] | 5
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__278"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
1741177024274911027925038871290454043715859674580541436692392498495491871214960802990244455395732094953086224593916285778036338222517437514162768435810659
|
PO_1195582974812586198531573
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,488.532422
| null | null | null | null | null | null | null | null | null | null | null |
CO_1181628162455691821722423
|
11816281624556918217224231212797851442223044222584798278022522075532233095801479184892834072943710131930185473918012725921437524923797848083826737110831241
|
2002982552249701905275556285262530305916558187113433195002105144758684953942610657498317686745196348266966909813880235563596209622993904051083182007345519
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.954492780974,
-0.743031714404,
0.074790355924
],
[
0.679602423274,
0.424218095296,
-0.422494719076
],
[
-1.132307208526,
-0.157402970104,
0.003533094424
],
[
0.861616826774,
1.650072903296,
0.133554458124
],
[
1.602464504474,
-0.768009217604,
1.380073042324
],
[
0.725367455474,
0.508912838596,
-1.516419459276
]
] |
[
false,
false,
false
] |
CH2BrFS
|
BrCFH2S
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
16,
6,
35,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__279"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
11895052105505225260051157393141226754031571481922097496737433795540192729499572730380596036790850436096577981098373780696156085668858008675112178793657676
|
PO_7920345159445597139550884
|
7920345159445597139550884511440840553909654920421687060813586920334775083538881476366815517935303706165209862042597852017733387352806191782444359058864668
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,488.576069
| null | null | null | null | null | null | null | null | null | null | null |
CO_3415455697048756737674946
|
3415455697048756737674946780264257794048955693284746718438578867578079974092968417665280137610153053595047112391165447104658364712553408694625441513917175
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.140824763239,
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],
[
-0.599749946461,
1.106677413969,
-0.071844865321
],
[
-1.883147341961,
0.034896444169,
0.588408564079
],
[
-2.315274444861,
-0.910995694331,
-0.300771513121
],
[
-1.529981466661,
-0.461449383331,
1.503717072679
],
[
-2.709306362761,
0.728530708169,
0.821877837779
]
] |
[
false,
false,
false
] |
CH2BrFS
|
BrCFH2S
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
35,
16,
6,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__280"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
12244172706912364563415441744964949076992092695377323305810879335073455206404645843889916511071484024633035601673851329449855529892957820319104060906714646
|
PO_1462254552244647157124258
|
1462254552244647157124258621526755886490170219901450156961188609322352877670897569214817299303466761015610070519053640828796076324660365942428221428308003
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,487.987895
| null | null | null | null | null | null | null | null | null | null | null |
CO_2652653177351577889548953
|
2652653177351577889548953348940495860417330817781500980490081409543947776616230601379011645789084542223914681066138945221915576430631807629328376730862944
|
9522045544174812025284523785867368540929704693125989801606657548554683292413436774590862998705641502459063311546345546895920031755407433640398626511462409
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.172408733567,
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0.515579063276
],
[
-1.721935641167,
0.77281396852,
0.176198186376
],
[
-0.055087479767,
0.69317736362,
0.775075606476
],
[
1.225807861933,
-0.25476415638,
-0.346839305524
],
[
-0.036620554267,
0.21548307642,
1.762089496276
],
[
0.283168218933,
1.73572293192,
0.859867869476
]
] |
[
false,
false,
false
] |
CH2BrFS
|
BrCFH2S
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"S"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
9,
16,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__281"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
6622361900590169657499023135708413717230220660127939963691764363360096902807674099544301060647926999480466489882869349563927259630230576796671902690516469
|
PO_7373286451123246321651598
|
7373286451123246321651598163881444822677851881455003204667787364797201657558318915892325514405788944983462972261767525461291154480006394350239410807367346
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,281.695793
| null | null | null | null | null | null | null | null | null | null | null |
CO_1307400197688690422139719
|
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|
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0.000074122904
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[
3.040777967421,
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] |
[
false,
false,
false
] |
CBrFSi
|
BrCFSi
|
ABCD
|
[
"Br",
"C",
"F",
"Si"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
35,
14,
6,
9
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__282"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_1376168101561000498852163
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,282.18753
| null | null | null | null | null | null | null | null | null | null | null |
CO_9486853725338734506064400
|
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[
1.448525265881,
0.221667072598,
-0.000014671607
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] |
[
false,
false,
false
] |
CBrFSi
|
BrCFSi
|
ABCD
|
[
"Br",
"C",
"F",
"Si"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
9,
14,
6,
35
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__283"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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PO_3615514380479568865380382
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,315.337882
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CO_5526045021058818121025858
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[
-3.433686022715,
0.162067571307,
-0.000089633122
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] |
[
false,
false,
false
] |
CH2BrFSi
|
BrCFH2Si
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
14,
6,
35,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__284"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,319.368052
| null | null | null | null | null | null | null | null | null | null | null |
CO_3233388646224562193618703
|
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[
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[
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[
3.222303249585,
1.143065095819,
-0.000014517993
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] |
[
false,
false,
false
] |
CH2BrFSi
|
BrCFH2Si
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
6,
14,
35,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__285"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,316.788875
| null | null | null | null | null | null | null | null | null | null | null |
CO_1292637249024854942904741
|
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[
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[
3.006086403378,
1.21885515287,
0.18029921717
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] |
[
false,
false,
false
] |
CH2BrFSi
|
BrCFH2Si
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
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[
35,
14,
6,
9,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__286"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_9780217131991056415607504
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,317.676647
| null | null | null | null | null | null | null | null | null | null | null |
CO_8407836814619378206347833
|
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[
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0
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[
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0
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[
0,
0,
0
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[
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[
0.306285861728,
1.783683929627,
0.004807617615
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] |
[
false,
false,
false
] |
CH2BrFSi
|
BrCFH2Si
|
A2BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.3333333333333333,
0.16666666666666666
] |
[
9,
14,
6,
35,
1,
1
] | 6
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__287"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_1227005512929731725240244
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,350.000453
| null | null | null | null | null | null | null | null | null | null | null |
CO_9852537926176236148409901
|
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[
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[
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0
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0,
0
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[
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[
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0.719821768203,
-1.521865796325
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] |
[
false,
false,
false
] |
CH4BrFSi
|
BrCFH4Si
|
A4BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
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[
14,
6,
35,
9,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__288"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
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|
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|
PO_4854926549182999935143633
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,354.309485
| null | null | null | null | null | null | null | null | null | null | null |
CO_1128231009508507112398464
|
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|
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[
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[
-1.295418393605,
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1.81671890922
]
] |
[
false,
false,
false
] |
CH4BrFSi
|
BrCFH4Si
|
A4BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
6,
14,
35,
9,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__289"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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PO_2097475319070146476471262
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2097475319070146476471262068233337033602173331774561348146833290087907062821661185638532671322114709488413962752666837372716463127996219814816631483935228
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,351.543638
| null | null | null | null | null | null | null | null | null | null | null |
CO_4555832724281396844341318
|
4555832724281396844341318462513071875861146380934989841910175140739468182954107748751761479212569907521946564220266053350491572437268863389356761746149034
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[
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0
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[
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0,
0
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[
0,
0,
0
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[
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0.746775828612,
0.00019523662
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0.00010967192
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3.201278870208,
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0.00034513132
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1.22727757372
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[
1.810276797708,
-1.326994510388,
0.89316784982
]
] |
[
false,
false,
false
] |
CH4BrFSi
|
BrCFH4Si
|
A4BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
35,
14,
6,
9,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__290"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
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|
PO_6805148652056922459384083
|
6805148652056922459384083368354659319005059524664831536626573263765846791528899415757450836678375595876114207038111719883964729445616318018282776489219259
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,352.560228
| null | null | null | null | null | null | null | null | null | null | null |
CO_7647135570118987655063840
|
76471355701189876550638400394578976288595218550589447205581099172844634141339784095055591717254503342985636023743295608156597195835483276052874331254774
|
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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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[
[
3.09584541289,
0.324033120885,
0.000338123599
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[
1.63099743249,
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0.000167736899
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0.28933415409,
0.883409220885,
0.000046148799
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[
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1.54082001819,
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[
1.54055447059,
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1.237887844199
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0.31076174159,
1.519185720785,
0.894714582399
],
[
0.31095424459,
1.519215423185,
-0.894596568201
]
] |
[
false,
false,
false
] |
CH4BrFSi
|
BrCFH4Si
|
A4BCDE
|
[
"Br",
"C",
"F",
"H",
"Si"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
9,
14,
6,
35,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__291"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1094518673637374594237502
|
10945186736373745942375023617754500056680708288600614462500470553205940055927291846386358531347064883223763049564985444742725975713939888184695406979523018
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,453.510443
| null | null | null | null | null | null | null | null | null | null | null |
CO_5564057076870288790956413
|
5564057076870288790956413124994958186815302915732691804368227638636412947582334066179832168400102241311983971909285732576947338967286422561173396619392648
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-0.518359379439,
2.413513630774,
-2.4058e-8
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[
0.965312665996,
1.57615904132,
2.1153e-8
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[
0.933506748085,
0.017174264389,
-4.4841e-8
],
[
-0.40823371026,
-1.222175582423,
4.04e-9
]
] |
[
false,
false,
false
] |
CBrFS
|
BrCFS
|
ABCD
|
[
"Br",
"C",
"F",
"S"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
9,
16,
6,
35
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__292"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1305118908416995362273590
|
13051189084169953622735900684561154296891990233176859720044824388835824630989811270737333799166997595175591320391422156927927079876590794504288706863139045
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,517.997918
| null | null | null | null | null | null | null | null | null | null | null |
CO_1248826313997444407208644
|
12488263139974444072086449338970410649889305624991794312874827613163376865047637821044672422913771270447443871726072991016834446820999949717863253241343179
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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-0.398321186516,
-0.001947064165
],
[
-0.385747430491,
0.419824233781,
0.721858818894
],
[
1.124654820148,
-0.317988166775,
-0.234409494755
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[
-0.515178918134,
1.763395874062,
0.519439004702
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[
-1.248225170496,
-1.206797346054,
-0.744860429959
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[
-3.137252611747,
-0.687823371984,
-0.926357332715
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[
-2.435826815383,
0.947346533612,
-0.093345941118
],
[
-0.208907481774,
0.243436008467,
1.79496765322
]
] |
[
false,
false,
false
] |
CH4BrFS
|
BrCFH4S
|
A4BCDE
|
[
"Br",
"C",
"F",
"H",
"S"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
16,
6,
35,
9,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__293"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_4844382362338580422895758
|
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| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,519.876401
| null | null | null | null | null | null | null | null | null | null | null |
CO_7824631510359887463197796
|
7824631510359887463197796910353149863291066055628935788860793857323261224330659134155311737435899688925567388440818430231221857760080798009856197778071401
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.240444665605,
0.158936268852,
-0.000911817665
],
[
1.612778165351,
-0.651974328881,
-0.002064098042
],
[
-0.22697785558,
-1.095046582539,
-0.002329249307
],
[
-1.422886681295,
0.431458305651,
0.001504935
],
[
1.393202831412,
0.15944464653,
1.056723374894
],
[
1.392360425074,
0.16415206267,
-1.057051117102
],
[
-0.456234813587,
-1.689841113507,
-0.898489210756
],
[
-0.455537643161,
-1.693789631906,
0.89137577285
]
] |
[
false,
false,
false
] |
CH4BrFS
|
BrCFH4S
|
A4BCDE
|
[
"Br",
"C",
"F",
"H",
"S"
] |
[
0.125,
0.125,
0.125,
0.5,
0.125
] |
[
9,
16,
6,
35,
1,
1,
1,
1
] | 8
| 5
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__294"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1002659492119270523105289
|
10026594921192705231052892832824187686731284488018914624571789192113278002330611341022124182762746299969419603455694933888706078028078148248369926830208158
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,445.388362
| null | null | null | null | null | null | null | null | null | null | null |
CO_4005711204737577696796353
|
4005711204737577696796353435291477706965487413480541184684425300617140367719477578062394636048683100180193411777232756282576174494445511864664737370863922
|
11342283871779423698511851359576520406708404774404548114540007193982918919435884766944524770966656178436998376470148719308414663942862106689740546690770915
|
[
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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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0.577275488605
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[
1.285669995397,
0.000015963723,
-0.034775813895
],
[
-1.342769958103,
1.425184617423,
-0.076343146995
]
] |
[
false,
false,
false
] |
BrCl2N
|
BrCl2N
|
A2BC
|
[
"Br",
"Cl",
"N"
] |
[
0.25,
0.5,
0.25
] |
[
17,
7,
35,
17
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__295"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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|
PO_1132877281534331780265222
|
11328772815343317802652220362755320957817538756688212969516754257314327594977292569885242883173430195314098699229741786427964013517301294325658567042343323
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,359.269794
| null | null | null | null | null | null | null | null | null | null | null |
CO_3649072100251662979760602
|
364907210025166297976060275020006632397313061439884385498863079187205459270329534644041243041026224876007598922048694936413739045485292151837202133704119
|
5170962737867148650752726135197939181113969929542865799408630396970643436308765636198253306482526166811702983900694184924812285173391595846303417974335643
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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-1.590351137719,
-0.246426538672
],
[
-0.574810941182,
0.000001803001,
0.774779064097
],
[
1.485093615379,
-0.00001416279,
-0.085707048627
],
[
-1.421207198442,
1.590381503547,
-0.246411035701
]
] |
[
false,
false,
false
] |
BrCl2P
|
BrCl2P
|
A2BC
|
[
"Br",
"Cl",
"P"
] |
[
0.25,
0.5,
0.25
] |
[
17,
15,
35,
17
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__296"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
679568998871958180215218324322594985038157273627037508423632070730063897846721816569358224782356076277402859002752036395922172036387474910287338697475552
|
PO_1235748374867466299068260
|
12357483748674662990682605053271581817141183213053140810234169835376144373913918556697794868647499206498563482391256155879730451497211006401729874561778240
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,305.598002
| null | null | null | null | null | null | null | null | null | null | null |
CO_1100167373396897800096520
|
1100167373396897800096520099790397340039699467856109163686011105989131610792895045904947161539643443839166921823492314311105138171473142340058236986146585
|
3486388172089985013778561340336418069076402961861364835288901547903784830173131894495118411771577407886462659246224696439084556490873388100456141911252939
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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1.675109712098,
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],
[
-0.56081909227,
0.000017727498,
0.571048878219
],
[
1.54698183473,
-0.000032926802,
-0.089815938381
],
[
-1.51227177917,
-1.675050599402,
-0.156581238381
],
[
-0.62792381387,
0.000035189098,
2.048103539419
]
] |
[
false,
false,
false
] |
HBrCl2Si
|
BrCl2HSi
|
A2BCD
|
[
"Br",
"Cl",
"H",
"Si"
] |
[
0.2,
0.4,
0.2,
0.2
] |
[
17,
14,
35,
17,
1
] | 5
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__297"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
7467447274586849097479127160058599809198152822158180627771896682872145642419009740631660883861823826100117283043859156060506050524493148805372864999021773
|
PO_3720068175402810774128199
|
3720068175402810774128199832921395546590453053241536844706326410697803690523978746658820742235493468018619229399174462350097664962445429724126287613325385
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,698.042979
| null | null | null | null | null | null | null | null | null | null | null |
CO_6103339451301418525600363
|
610333945130141852560036342395710249260106193652770809952963680603041968523317936043857409626863887875393167119354646021651081342604935889828737305216867
|
5864081552420242915176419913171154728947024882900194441698700698882145410664730720755670208017510345559696282142111922507349666321542793233291534490365781
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.818262754898,
1.614325086392,
-0.15292969592
],
[
-0.614285541298,
0.446395856092,
0.55357775458
],
[
1.121204128102,
-0.174232050708,
-0.03116607052
],
[
-1.839808554198,
-0.662601356908,
-0.06825490652
]
] |
[
false,
false,
false
] |
BrClFN
|
BrClFN
|
ABCD
|
[
"Br",
"Cl",
"F",
"N"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
9,
7,
35,
17
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__298"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
3405655236875396415397737869095036901787203202258234539995623157722657029592338314429139402454894401286562770823351755549859902062304921643335326181912179
|
PO_3258186226543674970159965
|
3258186226543674970159965713606666202521805041489922861531633306795897482911757400830720016903509273794520502717044264640116480106798361083900446196939527
| 2025-11-03T11:09:44
|
DS_dbso1owsqbwv_0
| 1
|
QMCPACK
|
DMC-PBE0-ccECP
| -1,613.031724
| null | null | null | null | null | null | null | null | null | null | null |
CO_9359411135597590700921070
|
9359411135597590700921070820028122356229650274654783786282399946895361619298270738512643401443666258281351202629650069598910477790847347931511997451686969
|
11230606113556145129368141022102152938841403274738925653065699990322917101846630997766730410310274062079759076607272929879058227123941027624996866063353840
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.873394047,
1.696650593958,
-0.496373337293
],
[
-0.658462113318,
0.538405614805,
0.624839555211
],
[
1.321238007278,
-0.225972724064,
-0.051809469576
],
[
-1.924048429969,
-0.888696805081,
-0.166851733208
]
] |
[
false,
false,
false
] |
BrClFP
|
BrClFP
|
ABCD
|
[
"Br",
"Cl",
"F",
"P"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
9,
15,
35,
17
] | 4
| 4
| 0
|
[
0,
0,
0
] |
[
"Vector-QM24_DMC__DMC__299"
] | null |
data/MD/4124/MD_7337006555164467397744124.json
| null | null |
{"input": {"basis_set": "cc-pVQZ"}, "property_keys": {"energy": "Etot"}, "hash": "7337006555164467397744124586476289483163595668186861517195190676265548664384083687152680629218323276958583912890768231570816714954380179308115492613379451", "id": "MD_7337006555164467397744124"}
|
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