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PO_4597258398829802827432627 | 459725839882980282743262746641191619492961110738683616870120459093643393079012052009661931829621236120641957525543323706152802624044546830733663871512726 | 2025-04-16T18:33:37 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.029901 | [
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PO_1057650501336344647718912 | 10576505013363446477189124781239454754450230232579075100773614135149197746820887518871280206581675789430611020370224565372850338564970496801273020948630648 | 2025-04-16T20:24:05 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.015617 | [
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PO_4609917300507376979702326 | 4609917300507376979702326777601680683295152007261090360013695705675830888547457535013258981731058919486320220513748197367360556770313425057285426516644329 | 2025-04-16T21:51:46 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.064886 | [
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PO_1056288123765897474430934 | 10562881237658974744309343102224669837939173278023562263391820863877329563265570384419388852436652053654512232898818236077138518697255997911718358195258630 | 2025-04-16T18:04:10 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.046551 | [
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PO_4618657131737350357557719 | 4618657131737350357557719233417662572187297558521712350345242806803335399312276461050621884196391435623783621598917383467278547254634829047490211379329754 | 2025-04-16T16:56:48 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.898015 | [
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PO_1059440405781951753146095 | 10594404057819517531460956632518012667159236053739494619296031233212763808177644184104021107251606536190920971580786621180366218402878572169168782091956729 | 2025-04-16T20:18:47 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.266233 | [
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PO_4650694150107373648677793 | 4650694150107373648677793372204959468167309443281554467268999068720921864275500849722523045911193399470833212625945850919686049595728452087690937563242075 | 2025-04-16T18:29:07 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.171968 | [
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PO_1019376207924547768118194 | 10193762079245477681181941943566562386870742244385721050696245049505538316385693336305381033954217737065158443845860215802170441669585676089201878664552305 | 2025-04-16T18:27:12 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.893777 | [
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PO_1019538523886430530082369 | 10195385238864305300823693207189307088479583262311613636320491038559780916200674186728782521195692321590297785761174420158211860215997486933998458880360675 | 2025-04-16T16:51:12 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.395858 | [
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PO_4674096539899471134033439 | 4674096539899471134033439194962270190078911661665382875488637894652649401117499919986888985446658216761356503354038119459419741939615749774423733620007075 | 2025-04-16T15:44:09 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.494354 | [
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PO_5125500140156687709993725 | 5125500140156687709993725233527538279402481519151099561780692048699315028425162780682403048389971214395464759729018508075077940661232512911594638112957673 | 2025-04-16T20:39:54 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.038955 | [
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PO_5186556017184309811411961 | 5186556017184309811411961888194862506509503609512802422597382789478023158229634695795832512073574467253320596694665706486520744050017884678128669949546025 | 2025-04-16T20:50:01 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,210.10335 | [
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1.7941579514238961,
2.1062643683483344,
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[
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[
0.5147263057903704,
-1.3675328784497476,
0.3332239618145... | [] | null | null | null | null | null | null | 3.082328 | 1.615452 | null | CO_7095132468783127008716716 | 7095132468783127008716716114974417663642311902992322370931393995097756817839519914341388447408799385662732924290398908969866787644458160300683134462536999 | 8085402575062696773981532189169489928831967835129467037227068591153174262698167405000062538497166625714542968025780734320628860794161643203780374034838730 | [
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[
0.007579306017,
1.235637695... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
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0.6666666666666666,
0.1111111111111111
] | [
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9 | 3 | 0 | [
0,
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0
] | [
"ethanol_ccsd_t-test_697"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
PO_1082053707569620447748542 | 10820537075696204477485425217555230698521881391801737739280491212066876963465694196247928490051968215420805482699001541808537917389415105451658843744188301 | 2025-04-16T17:13:54 | DS_iavvqpb14zqv_0 | 1 | Psi4 | CCSD(T) | -4,209.994634 | [
[
2.305196919035898,
0.4402361269772762,
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[
0.34005333269819643,
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0.04750378094248469,
0.05926625062507995
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[
0.28784642822763096,
-1.665241660476992,
0.876364857488153... | [] | null | null | null | null | null | null | 3.668338 | 1.620175 | null | CO_8580247982648021370577500 | 8580247982648021370577500074274906025315519595940257666078672083895180192464085622519657588772519081092444069346380898174465913718551467694815320561982208 | 496828025847907139952364007168989506354322213297883186127336067672575331665707905809739521569434948035166586443740032567094054782876510128033937612318742 | [
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[
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0.263860590643,
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[
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0.217071788922,
0.041342695537
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[
-0.011857953965,
-1.18889098653,
0.830290535808
],
[
-0.053358502536,
-1.036892255... | [
false,
false,
false
] | C2H6O | C2H6O | A6B2C | [
"C",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
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8,
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1,
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1,
1
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"ethanol_ccsd_t-test_672"
] | null | data/MD/0962/MD_9168105046568057578030962.json | null | null | null | {"basis": "cc-pVTZ", "hash": "9168105046568057578030962136753955572124029580018327983619685594479015638614565735226209548298996199396649039651869443702621521728554343156444600091206196", "id": "MD_9168105046568057578030962"} |
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