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],
[
0,
0,
0
]
] | [
[
-2.738660455,
-1.39144625,
-0.000010717
],
[
-2.803081365,
-2.471208309,
-0.000036593
],
[
-2.696775871,
-0.695692628,
1.207210117
],
[
-2.727811997,
-1.235452873,
2.143947099
],
[
-2.615181468,
0.695657174,
1.207118469
],
[
-2.58... | [
false,
false,
false
] | C11H18 | C11H18 | A18B11 | [
"C",
"H"
] | [
0.3793103448275862,
0.6206896551724138
] | [
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
6,
1,
6,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1,
6,
1,
1,
1
] | 29 | 2 | 0 | [
0,
0,
0
] | [
"040_Benzene-Neopentane_B_y_+30_0.80__CCSD(T)/CBS"
] | null | data/MD/3325/MD_4211038710866738044103325.json | data/MD/9702/MD_1150894410215228611709702.json | null | {"SAPT2+/aDZ-dispersion": -10.23678, "SAPT2+/aDZ-electrostatics": -7.4679, "SAPT2+/aDZ-exchange": 20.79633, "SAPT2+/aDZ-induction": -1.94397, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 12.0, "num_atoms_monomer_b": 17.0, "hash": "1... | {"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"} |
PO_1000388371556115215938067 | 10003883715561152159380678496491650011370714671815391086074776115217453572311671996649037686477560129560524911781064240681979691334484828320634722040063601 | 2025-04-16T21:43:16 | DS_0j2smy6relq0_0 | 1 | Psi4 | HF | 3.625268 | null | null | null | null | null | null | null | null | null | null | null | CO_1043376589486818802584435 | 10433765894868188025844356128550838158345076641869335713713894360250641148054258289788952225000077509485116234962298808912955380365577577691772981124101953 | 1636737769516313158330863714169877823685155996157223330794481638509212509097329033440630191553802735087590703576664998659720143750751653320681400665317102 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.589908045,
0.148721826,
0.000165517
],
[
-1.235790045,
-1.746918174,
0.000124517
],
[
-1.682620045,
-2.169118174,
-0.891217483
],
[
-1.682423045,
-2.169120174,
0.891564517
],
[
-0.161926045,
-1.885472174,
0.000007517
],
[
1.149... | [
false,
false,
false
] | C2H6Br2 | BrCH3 | A3BC | [
"Br",
"C",
"H"
] | [
0.2,
0.2,
0.6
] | [
35,
6,
1,
1,
1,
35,
6,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"084_MeBr-MeBr_1_B_z_-30_0.70__CCSD(T)/CBS"
] | null | data/MD/2832/MD_1124458232235086198202832.json | data/MD/5529/MD_1288242899716610328265529.json | null | {"SAPT2+/aDZ-dispersion": -20.49846, "SAPT2+/aDZ-electrostatics": -59.76134, "SAPT2+/aDZ-exchange": 168.45527, "SAPT2+/aDZ-induction": -30.02357, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 5.0, "num_atoms_monomer_b": 5.0, "hash": ... | {"basis-set": "aug-cc-pVQZ", "hash": "11244582322350861982028321764081069443127451557561743399226996749279891544533085461719036130446406765606449628882073628557923782843450550987541851250999982", "id": "MD_1124458232235086198202832"} |
PO_1000321989683754787214292 | 10003219896837547872142924613981000814695904698739833137438899919232622674868337780471711300928690037421328591494463688636895908558163748766059885260174329 | 2025-04-16T21:44:51 | DS_0j2smy6relq0_0 | 1 | Psi4 | HF | -0.026842 | null | null | null | null | null | null | null | null | null | null | null | CO_9694257683673041404089986 | 9694257683673041404089986923366145495573080187544302952137188416088845020031425372919952641365074594723414995456853223097761605827365385606901786186668764 | 3845150659186217286977836806592153968772006286665668396855341787017938104504434749984608302553909681487324002057034824373254818653212343077406485190742988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-4.109419204,
0.442704089,
-1.435881678
],
[
-5.139048343,
0.663008863,
-1.191368183
],
[
-3.342279142,
0.973566015,
-0.889359418
],
[
-3.78908383,
-0.443595116,
-2.378657723
],
[
-4.5548436,
-0.971614551,
-2.929536462
],
[
-2.755... | [
false,
false,
false
] | C5H11NO | C5H11NO | A11B5CD | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.6111111111111112,
0.05555555555555555,
0.05555555555555555
] | [
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
6,
8,
7,
1,
6,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"064_Peptide-Ethene_A_y_-30_1.05__CCSD(T)/CBS"
] | null | data/MD/3325/MD_4211038710866738044103325.json | data/MD/7027/MD_7057430147338056227447027.json | null | {"SAPT2+/aDZ-dispersion": -1.6182, "SAPT2+/aDZ-electrostatics": -1.06581, "SAPT2+/aDZ-exchange": 1.16163, "SAPT2+/aDZ-induction": -0.40802, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 6.0, "num_atoms_monomer_b": 12.0, "hash": "7057... | {"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"} |
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