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CH7NO
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CH7NO
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A7BCD
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C8H9NO
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C8H9NO
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A9B8CD
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C2H4Br4
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Br2CH2
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A2B2C
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CH5BrO
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BrCH5O
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A5BCD
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PO_1001437442542499050579036
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CH5FO
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CFH5O
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A5BCD
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PO_1001445756154928760741366
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DS_0j2smy6relq0_0
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MP2
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C10H24
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C5H12
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A12B5
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[
false,
false,
false
] |
C10H20
|
CH2
|
A2B
|
[
"C",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
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[
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1,
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6,
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1,
6,
1,
1,
6,
1,
1,
6,
1,
1,
6,
1,
1
] | 30
| 2
| 0
|
[
0,
0,
0
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[
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data/MD/3325/MD_4211038710866738044103325.json
|
data/MD/3954/MD_1740012878412580796333954.json
| null |
{"SAPT2+/aDZ-dispersion": -4.25649, "SAPT2+/aDZ-electrostatics": -0.81625, "SAPT2+/aDZ-exchange": 2.523, "SAPT2+/aDZ-induction": -0.21684, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 15.0, "num_atoms_monomer_b": 15.0, "hash": "1740012878412580796333954275474535994085713446817942790257076786996010468016082069537453178889479580585550615413321768227463792237461206564820844534550330", "id": "MD_1740012878412580796333954"}
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PO_1001447174126468308251936
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|
DS_0j2smy6relq0_0
| 1
|
Psi4
|
HF
| -0.120288
| null | null | null | null | null | null | null | null | null | null | null |
CO_5892370141788909778646643
|
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[
-1.599507426,
2.790673956,
0.931092688
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] |
[
false,
false,
false
] |
C2H9NO
|
C2H9NO
|
A9B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.15384615384615385,
0.6923076923076923,
0.07692307692307693,
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[
8,
1,
6,
1,
1,
1,
7,
1,
1,
6,
1,
1,
1
] | 13
| 4
| 0
|
[
0,
0,
0
] |
[
"006_MeOH-MeNH2_A_z_-30_1.10__CCSD(T)/CBS"
] | null |
data/MD/3325/MD_4211038710866738044103325.json
|
data/MD/8242/MD_1030997126259312839068242.json
| null |
{"SAPT2+/aDZ-dispersion": -2.46526, "SAPT2+/aDZ-electrostatics": -4.7073, "SAPT2+/aDZ-exchange": 3.18484, "SAPT2+/aDZ-induction": -0.93502, "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": 7.0, "hash": "10309971262593128390682426551440193893809187332391680884102616273035607100839178872659183108338457622895171802605228782963954205224374061653531506418638963", "id": "MD_1030997126259312839068242"}
|
{"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"}
|
PO_1001514123600921052029276
|
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| 2025-04-16T18:30:57
|
DS_0j2smy6relq0_0
| 1
|
Psi4
|
HF
| -0.200392
| null | null | null | null | null | null | null | null | null | null | null |
CO_2310076457936356301851765
|
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|
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[
2.715928906,
0.098354031,
-2.055418811
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] |
[
false,
false,
false
] |
C5H7NO
|
C5H7NO
|
A7B5CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.35714285714285715,
0.5,
0.07142857142857142,
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6,
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6,
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6,
1
] | 14
| 4
| 0
|
[
0,
0,
0
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[
"018_Water-Pyridine_1.10__CCSD(T)/CBS"
] | null |
data/MD/3325/MD_4211038710866738044103325.json
|
data/MD/4451/MD_1163433924244383694184451.json
| null |
{"SAPT2+/aDZ-dispersion": -2.30209, "SAPT2+/aDZ-electrostatics": -7.62251, "SAPT2+/aDZ-exchange": 5.79161, "SAPT2+/aDZ-induction": -2.13738, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 3.0, "num_atoms_monomer_b": 11.0, "hash": "11634339242443836941844514869430970148964370890193858211690552150599151833975327775151365668881639511541819871922750842830481781396273746544754804481982352", "id": "MD_1163433924244383694184451"}
|
{"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"}
|
PO_1001594972108440802301360
|
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| 2025-04-16T17:17:43
|
DS_0j2smy6relq0_0
| 1
|
Psi4
|
HF
| -0.023888
| null | null | null | null | null | null | null | null | null | null | null |
CO_1181565544077597137266972
|
11815655440775971372669728352525707511205312550042085705548295394817971933844671795558070128468923089982492314385277142996909222922619930589149982979239108
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[
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-1.493818547
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] |
[
false,
false,
false
] |
C2H8O2
|
CH4O
|
A4BC
|
[
"C",
"H",
"O"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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[
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1,
6,
1,
1,
1,
8,
1,
6,
1,
1,
1
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"005_MeOH-MeOH_B_y_+30_0.95__CCSD(T)/CBS"
] | null |
data/MD/3439/MD_5301545637752331168653439.json
|
data/MD/1515/MD_5312524230142366373001515.json
| null |
{"SAPT2+/aDZ-dispersion": -3.23065, "SAPT2+/aDZ-electrostatics": -5.00976, "SAPT2+/aDZ-exchange": 6.80791, "SAPT2+/aDZ-induction": -1.49342, "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": 6.0, "hash": "5312524230142366373001515232184011049127565656231850970007411934297387485477747209960344374070384707743897339774965720216559307977659858000842581129392163", "id": "MD_5312524230142366373001515"}
|
{"basis-set": "aug-cc-pVTZ", "hash": "530154563775233116865343921278386684590445961722637995445926969461950894944332626449730698626459873481020915298001049867731742980801642259615737864125012", "id": "MD_5301545637752331168653439"}
|
PO_1001536540032927317480775
|
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| 2025-04-16T21:56:50
|
DS_0j2smy6relq0_0
| 1
|
Psi4
|
MP2
| -0.119361
| null | null | null | null | null | null | null | null | null | null | null |
CO_2769656662308647518883332
|
2769656662308647518883332522784721843079440474576001681774244755160615926341444634109058101897365293666356721296254356884693120920409168653731415954127497
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[
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[
2.269763,
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],
[
2.269817,
1.710469,
0.891483
]
] |
[
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_0.95__CCSD(T)/CBS"
] | null |
data/MD/2832/MD_1124458232235086198202832.json
|
data/MD/2467/MD_2952683196623315422482467.json
| null |
{"SAPT2+/aDZ-dispersion": -3.48277, "SAPT2+/aDZ-electrostatics": -3.82289, "SAPT2+/aDZ-exchange": 6.42061, "SAPT2+/aDZ-induction": -1.18468, "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": "2952683196623315422482467445007822404335877389681831741427529503964121721334466332275499310203089145386616811490259740448235585030308846326461190647891868", "id": "MD_2952683196623315422482467"}
|
{"basis-set": "aug-cc-pVQZ", "hash": "11244582322350861982028321764081069443127451557561743399226996749279891544533085461719036130446406765606449628882073628557923782843450550987541851250999982", "id": "MD_1124458232235086198202832"}
|
PO_1001573808766114086406170
|
10015738087661140864061703654733188026730603627167038377344561931913926619126558835487915026817400899273044268715681078624379039803989065182877794295994745
| 2025-04-16T21:21:56
|
DS_0j2smy6relq0_0
| 1
|
Psi4
|
MP2
| -0.080842
| null | null | null | null | null | null | null | null | null | null | null |
CO_7690595777253193189536464
|
76905957772531931895364647227368333010432706200891217725799411546009831191315264195421933545754797920475127012405981740589765208505677603640658153207216
|
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|
[
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0,
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0
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[
0,
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0
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[
0,
0,
0
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] |
[
[
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[
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[
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1.812574,
0.154635
],
[
-4.193859,
1.210314,
-0.66183
]
] |
[
false,
false,
false
] |
CH6OS
|
CH6OS
|
A6BCD
|
[
"C",
"H",
"O",
"S"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] |
[
8,
1,
1,
6,
16,
1,
1,
1,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"068_CH3SH-Water_A_z_-30_1.00__CCSD(T)/CBS"
] | null |
data/MD/3325/MD_4211038710866738044103325.json
|
data/MD/1695/MD_4738181636029007995661695.json
| null |
{"SAPT2+/aDZ-dispersion": -1.38257, "SAPT2+/aDZ-electrostatics": -2.55085, "SAPT2+/aDZ-exchange": 2.74192, "SAPT2+/aDZ-induction": -0.70596, "dimer-charge": 0.0, "dimer-multiplicity": 1.0, "monomer_a_multiplicity": 1.0, "monomer_b_multiplicity": 1.0, "num_atoms_monomer_a": 3.0, "num_atoms_monomer_b": 6.0, "hash": "4738181636029007995661695577674239379852382361876692754697759704642888861034616655747642305318285692151346327388737939251436890145906053047256638627636302", "id": "MD_4738181636029007995661695"}
|
{"basis-set": "heavy-aug-cc-pVTZ", "hash": "4211038710866738044103325341463875498342328469917899680411287663605389841057043950364705304424570559719341634372762540521109232188986507072350087637016903", "id": "MD_4211038710866738044103325"}
|
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