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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3SSCH3 | 624920 | Disulfide, dimethyl | 0.0 | ![]() |
b | CH2SHCH2SH | 540636 | 1,2-Ethanedithiol | 14.8 | ![]() |
semi-empirical | AM1 | 0.0 a 33.1 b |
---|---|---|
PM3 | 0.0 a 24.9 b |
|
MNDOd | 0.0 a 30.1 b |
|
composite | G1 | 0.0 a 21.5 b |
G2MP2 | 0.0 a 14.1 b |
|
G2 | 0.0 a 12.1 b |
|
G3 | 0.0 a 12.6 b |
|
G3B3 | 0.0 a 9.9 b |
|
G3MP2 | 0.0 a 11.5 b |
|
G4 | 0.0 a 14.8 b |
|
CBS-Q | 0.0 a -202.1 b |
|
molecular mechanics | MM3 | 0.0 a 13.6 b |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 43.4 b |
0.0 a 11.4 b |
0.0 a 14.4 b |
0.0 a 12.2 b |
0.0 a 11.1 b |
0.0 a 0.3 b |
0.0 a 0.3 b |
0.0 a 10.5 b |
0.0 a -6.9 b |
0.0 a 13.1 b |
0.0 a 11.4 b |
0.0 a 6.7 b |
0.0 a 0.5 b |
0.0 a 12.6 b |
0.0 a -2.7 b |
0.0 a 11.9 b |
0.0 a | 0.0 a 11.9 b |
density functional | LSDA | 0.0 a 59.9 b |
0.0 a 13.8 b |
0.0 a 30.7 b |
0.0 a 19.3 b |
0.0 a 27.0 b |
0.0 a 19.3 b |
0.0 a 18.1 b |
0.0 a 17.8 b |
0.0 a 5.5 b |
0.0 a 27.7 b |
0.0 a 15.2 b |
0.0 a 24.3 b |
0.0 a | |||||
BLYP | 0.0 a 61.5 b |
0.0 a 31.6 b |
0.0 a 652.8 b |
0.0 a 38.6 b |
0.0 a 36.0 b |
0.0 a 28.7 b |
0.0 a 27.7 b |
0.0 a 31.0 b |
0.0 a 18.1 b |
0.0 a 34.6 b |
0.0 a 24.7 b |
0.0 a 34.9 b |
0.0 a 19.5 b |
||||||
B1B95 | 0.0 a 53.0 b |
0.0 a 29.7 b |
0.0 a 24.1 b |
0.0 a 26.6 b |
0.0 a 19.5 b |
0.0 a 18.9 b |
0.0 a 23.3 b |
0.0 a 10.0 b |
0.0 a 30.5 b |
0.0 a 16.9 b |
0.0 a 28.4 b |
0.0 a 12.5 b |
|||||||
B3LYP | 0.0 a 56.4 b |
0.0 a 25.6 b |
0.0 a 31.2 b |
0.0 a 30.1 b |
0.0 a 29.2 b |
0.0 a 21.1 b |
0.0 a 20.2 b |
0.0 a 24.5 b |
0.0 a 10.6 b |
0.0 a 28.9 b |
0.0 a 27.9 b |
0.0 a 22.1 b |
0.0 a | 0.0 a 28.2 b |
0.0 a 12.9 b |
0.0 a 26.4 b |
0.0 a | ||
B3LYPultrafine | 0.0 a 29.2 b |
0.0 a | 0.0 a 28.2 b |
0.0 a 26.6 b |
|||||||||||||||
B3PW91 | 0.0 a 54.6 b |
0.0 a 20.9 b |
0.0 a 30.8 b |
0.0 a 25.6 b |
0.0 a 28.2 b |
0.0 a 19.9 b |
0.0 a 19.3 b |
0.0 a 22.9 b |
0.0 a 9.6 b |
0.0 a 30.0 b |
0.0 a 16.8 b |
0.0 a 28.2 b |
0.0 a 13.1 b |
||||||
mPW1PW91 | 0.0 a 53.2 b |
0.0 a 18.4 b |
0.0 a 29.0 b |
0.0 a 23.0 b |
0.0 a 26.4 b |
0.0 a 17.9 b |
0.0 a 17.4 b |
0.0 a 21.4 b |
0.0 a 7.7 b |
0.0 a 28.5 b |
0.0 a 15.4 b |
0.0 a 27.0 b |
0.0 a 11.9 b |
||||||
M06-2X | 0.0 a 28.4 b |
0.0 a 25.8 b |
|||||||||||||||||
PBEPBE | 0.0 a 58.8 b |
0.0 a 24.8 b |
0.0 a 34.7 b |
0.0 a 30.0 b |
0.0 a 32.8 b |
0.0 a 25.0 b |
0.0 a 24.2 b |
0.0 a 27.0 b |
0.0 a 14.4 b |
0.0 a 34.3 b |
0.0 a 22.0 b |
0.0 a 33.2 b |
0.0 a 17.7 b |
0.0 a 31.3 b |
|||||
PBEPBEultrafine | 0.0 a 32.8 b |
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PBE1PBE | 0.0 a 25.4 b |
||||||||||||||||||
HSEh1PBE | 0.0 a 17.6 b |
0.0 a 26.1 b |
0.0 a 16.9 b |
0.0 a 26.8 b |
|||||||||||||||
TPSSh | 0.0 a 33.0 b |
0.0 a 24.1 b |
0.0 a 34.8 b |
0.0 a 33.2 b |
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wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
B97D3 | 0.0 a 27.3 b |
0.0 a 30.4 b |
0.0 a 22.0 b |
0.0 a 12.2 b |
0.0 a 29.7 b |
0.0 a 23.7 b |
0.0 a 29.6 b |
0.0 a 28.1 b |
|||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 35.3 b |
0.0 a 19.4 b |
0.0 a 24.9 b |
0.0 a 18.4 b |
0.0 a 18.8 b |
0.0 a 2.5 b |
0.0 a 17.8 b |
0.0 a -18.2 b |
0.0 a 25.6 b |
0.0 a | 0.0 a -1.1 b |
0.0 a 16.8 b |
0.0 a -4.5 b |
|||||
MP2=FULL | 0.0 a 19.7 b |
0.0 a | 0.0 a | 0.0 a 18.8 b |
0.0 a 1.6 b |
0.0 a -0.6 b |
0.0 a 17.6 b |
0.0 a -18.9 b |
0.0 a -2.2 b |
0.0 a | |||||||||
MP3 | 0.0 a 16.0 b |
||||||||||||||||||
MP3=FULL | 0.0 a 15.9 b |
0.0 a | |||||||||||||||||
MP4 | 0.0 a | 0.0 a | |||||||||||||||||
B2PLYP | 0.0 a 25.0 b |
0.0 a 23.9 b |
|||||||||||||||||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a 13.2 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||
CISD | 0.0 a | 0.0 a 13.8 b |
0.0 a | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 18.9 b |
0.0 a | 0.0 a | 0.0 a 15.9 b |
0.0 a | 0.0 a | 0.0 a 16.7 b |
0.0 a | 0.0 a | |||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 14.0 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 9.8 b |
0.0 a 13.8 b |
0.0 a 10.6 b |
0.0 a 17.4 b |
0.0 a 1.7 b |
0.0 a 13.8 b |
0.0 a 13.1 b |
||
density functional | B1B95 | 0.0 a 26.9 b |
0.0 a 33.0 b |
|||||||
B3LYP | 0.0 a 30.3 b |
0.0 a 32.1 b |
0.0 a 33.0 b |
0.0 a 36.5 b |
0.0 a 24.5 b |
0.0 a 30.5 b |
0.0 a 29.9 b |
|||
PBEPBE | 0.0 a 36.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 7.7 b |
0.0 a 17.7 b |
0.0 a -146.8 b |
0.0 a 25.1 b |
0.0 a 0.8 b |
0.0 a 15.4 b |
0.0 a 17.3 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 20.0 b |
0.0 a -1.7 b |
0.0 a 17.0 b |
NC |
MP2FC// B3LYP/6-31G* | 0.0 a 17.3 b |
0.0 a -3.0 b |
0.0 a 14.9 b |
0.0 a -6.9 b |
|
MP2FC// MP2FC/6-31G* | 0.0 a -2.5 b |
0.0 a 16.0 b |
0.0 a -6.2 b |
||
MP4// HF/6-31G* | 0.0 a 18.8 b |
0.0 a -4.4 b |
0.0 a 14.8 b |
||
MP4// B3LYP/6-31G* | 0.0 a -3.8 b |
0.0 a 13.2 b |
|||
MP4// MP2/6-31G* | 0.0 a 13.9 b |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -4.3 b |
0.0 a 11.4 b |
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CCSD(T)// HF/6-31G* | 0.0 a -2.7 b |
0.0 a 14.2 b |
|||
CCSD// B3LYP/6-31G* | 0.0 a 13.0 b |
0.0 a -5.1 b |
|||
CCSD(T)// B3LYP/6-31G* | 0.0 a 16.0 b |
0.0 a -3.5 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 13.4 b |
||||
CCSD// MP2FC/6-31G* | NC |
0.0 a 10.6 b |
0.0 a -9.5 b |
||
CCSD(T)// MP2FC/6-31G* | NC |
0.0 a 13.3 b |
0.0 a -8.0 b |