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0.038905203342437744,
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],
[
-0.6569939255714417,
0.04409720003604889,
0.5372647643089294
],
[
0.34415826201438904,
0.7933897376060486,
-0.38520121574401855
],
[
1.6943696737289429,
1.1804324388504028,
0.124738529... | [
false,
false,
false
] | C5H7ClO | C5ClH7O | A7B5CD | [
"C",
"Cl",
"H",
"O"
] | [
0.35714285714285715,
0.07142857142857142,
0.5,
0.07142857142857142
] | [
17,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
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] | null | data/MD/6367/MD_4168067693972645748256367.json | data/MD/6867/MD_9447927252487753524736867.json | null | {"dipole": [0.39029672741889954, 0.31850287318229675, -0.053669434040784836], "force-corrections": [[0.003169203409925103, 4.4623757275985554e-05, -0.00030049134511500597], [0.0013877357123419642, 0.0001880796771729365, -0.0004329320800025016], [8.697040902916342e-05, -0.000670720764901489, 0.0003527835651766509], [-0.... | {"basis-set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "416806769397264574825636725616879665934309276501435766148077184756623080779148121996508039450573650314271528621581034441300403740169776353800... |
PO_1000866639572718078631421 | 10008666395727180786314212668946245130798351848015148532110531503737493100310338509060235142562497640064897043559883208141510542925781299589579290410871193 | 2025-04-17T18:48:22 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -14,602.184059 | [
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0.6629124755202528
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[
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1.0841290330844198,
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],
[
3.2598673159729317,
3.096352744576233,
1.7308400998013644
]... | [] | null | null | null | null | null | null | 6.449718 | 3.216109 | null | CO_5229967770137804325674311 | 5229967770137804325674311356385034882881041656380084272622956656933282626821522452423939395854121545624503019765432464641513043500175065185529915864561681 | 5180928869376342440781848692765539928774735751851467811553219888656685366580226130775981622772555889340367465796446126569044595252954228219696100039464649 | [
[
0,
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[
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0
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[
0,
0,
0
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] | [
[
3.752713203430176,
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0.22005780041217804
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[
2.897646188735962,
-0.4033919870853424,
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[
1.6350388526916504,
-0.31566277146339417,
-0.2453717589378357
],
[
1.085924506187439,
0.4761914610862732,
0.8683656454086304... | [
false,
false,
false
] | C9H16N2O | C9H16N2O | A16B9C2D | [
"C",
"H",
"N",
"O"
] | [
0.32142857142857145,
0.5714285714285714,
0.07142857142857142,
0.03571428571428571
] | [
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
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0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_028__ix_1496",
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] | null | data/MD/6367/MD_4168067693972645748256367.json | data/MD/9746/MD_1137606701170360791039746.json | null | {"dipole": [0.1658344268798828, -0.2462327480316162, 0.21902230381965637], "force-corrections": [[-7.139347871998325e-06, 3.881665907101706e-05, -0.006495957728475332], [-0.0013807457871735096, 0.0003455932019278407, 0.0010696680983528495], [-0.0013682679273188114, 0.0003571582492440939, 0.0006777108064852655], [-0.000... | {"basis-set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "416806769397264574825636725616879665934309276501435766148077184756623080779148121996508039450573650314271528621581034441300403740169776353800... |
PO_1000897549360214081950624 | 10008975493602140819506242057414211783789330715947231742791885971615123065647787112528251349828486731690583402778547149622450977630601199648415523498200595 | 2025-04-16T17:54:01 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -37,613.771155 | [
[
0.9347300749438219,
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3.037576818283052
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[
1.914619407602181,
1.1486538725324038,
0.0034881975899220103
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[
0.28565079498942314,
0.5592321364778182,
-0.2059431283080561
],
[
0.1501403806052302,
0.9299689141126966,
0.5735784178797041
... | [] | null | null | null | null | null | null | 7.857179 | 3.62805 | null | CO_6083571130500849640717285 | 6083571130500849640717285867206655543244189398459013064728150530199539472030019289480000144653902616036806528611547523711366749382450348807898621707590779 | 8111498236097862013724602068616672502748252718413707652819092049895297498270067174658137954269828604490813464293896823991004263955288788374483615648667985 | [
[
0,
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0
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[
0,
0,
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[
0,
0,
0
]
] | [
[
-3.101684808731079,
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0.12419047206640244
],
[
-2.002816677093506,
-0.13942185044288635,
0.01489865593612194
],
[
-2.0266246795654297,
1.4966100454330444,
-0.11894398927688599
],
[
-0.4751078486442566,
-1.1701323986053467,
-0.060224868... | [
false,
false,
false
] | C2H4N2S3 | C2H4N2S3 | A4B3C2D2 | [
"C",
"H",
"N",
"S"
] | [
0.18181818181818182,
0.36363636363636365,
0.18181818181818182,
0.2727272727272727
] | [
7,
6,
16,
16,
6,
7,
16,
1,
1,
1,
1
] | 11 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_011__ix_160",
"COMP6v2-B973c-def2mTZVP__natoms_011__ix_160"
] | null | data/MD/6367/MD_4168067693972645748256367.json | data/MD/7828/MD_5157585724035306193427828.json | null | {"dipole": [-0.38838106393814087, -0.43706032633781433, 0.36658942699432373], "force-corrections": [[0.0009827713947743177, 0.001313398010097444, -0.0007315620896406472], [0.0010432499693706632, 9.49393415794475e-06, 0.0001862561039160937], [0.002043713117018342, -0.003212838666513562, 0.0005641180905513465], [-0.00041... | {"basis-set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "416806769397264574825636725616879665934309276501435766148077184756623080779148121996508039450573650314271528621581034441300403740169776353800... |
PO_1000828800534236769426877 | 10008288005342367694268777252107732610155784243826954667105968835545889646269667210882648803700345160703811615437380325927122772190520156750481238942869618 | 2025-04-16T20:58:52 | DS_0dbwoxq96gga_0 | 1 | ORCA 4.2.1 | DFT-B973c | -41,790.324877 | [
[
0.5227916379594202,
0.47551693388130906,
-0.3848402011109174
],
[
0.18203922303263867,
0.7880403397714717,
0.17749138335259487
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[
-0.31742711872305035,
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-1.1916307287920505
],
[
-1.3347576015957334,
0.8667389790348538,
-0.5509797820... | [] | null | null | null | null | null | null | 1.684159 | 1.09274 | null | CO_8817989342839671730740884 | 8817989342839671730740884921329794879477550437694743730601094277212603766802232264140776239084563337476592222058706020931315957159336239632407964505170702 | 2189620057791835689237834083475503217099766538360516056995287001819693131124319779699451158702891151844859286425644921855725660463213632921259179197056839 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4966135025024414,
-0.4136227071285248,
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],
[
-1.1353027820587158,
0.7534245252609253,
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],
[
-0.1981143057346344,
1.0378576517105103,
0.34996718168258667
],
[
-0.42221200466156006,
2.024163246154785,
1.18759083747... | [
false,
false,
false
] | C4H5Cl3 | C4Cl3H5 | A5B4C3 | [
"C",
"Cl",
"H"
] | [
0.3333333333333333,
0.25,
0.4166666666666667
] | [
17,
6,
6,
6,
6,
17,
17,
1,
1,
1,
1,
1
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97MV-def2TZVPP__natoms_012__ix_323",
"COMP6v2-B973c-def2mTZVP__natoms_012__ix_323"
] | null | data/MD/6367/MD_4168067693972645748256367.json | data/MD/2777/MD_1344016572293363568462777.json | null | {"dipole": [0.1312207579612732, 0.5562793016433716, 0.14864136278629303], "force-corrections": [[0.0038875071331858635, 0.0011970029445365071, 0.0008771722204983234], [0.0016028194222599268, -0.0005431724712252617, 0.0010515665635466576], [-0.00027531464002095163, -0.00023438528296537697, -6.0663671320071444e-05], [0.0... | {"basis-set": "def2m-TZVP", "input": "! b97-3c engrad ScfConvForced tightscf\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end", "hash": "416806769397264574825636725616879665934309276501435766148077184756623080779148121996508039450573650314271528621581034441300403740169776353800... |
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