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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 | CH3CH2SH | 75081 | ethanethiol | 0.0 | ![]() |
b | CH3SCH3 | 75183 | Dimethyl sulfide | 8.5 | ![]() |
semi-empirical | AM1 | 0.0 a -183.7 b |
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PM3 | 0.0 a 4.3 b |
|
PM6 | 0.0 a -158.2 b |
|
MNDOd | 0.0 a 6.8 b |
|
composite | G1 | 0.0 a -201.9 b |
G2MP2 | 0.0 a -199.4 b |
|
G2 | 0.0 a -166.6 b |
|
G3 | 0.0 a -166.2 b |
|
G3B3 | 0.0 a -153.2 b |
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G3MP2 | 0.0 a -200.6 b |
|
G4 | 0.0 a -153.9 b |
|
CBS-Q | 0.0 a -165.9 b |
|
molecular mechanics | MM3 | 0.0 a 8.4 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | ||
density functional | LSDA | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||
BLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
B1B95 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
B3LYPultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -187.4 b |
||||||||||
B3PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
mPW1PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
M06-2X | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -194.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
PBEPBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
PBEPBEultrafine | 0.0 a | 0.0 a -190.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a -196.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
HSEh1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -189.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a -197.5 b |
0.0 a | 0.0 a -191.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a -189.9 b |
0.0 a | 0.0 a | ||||||||
B97D3 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
|||||
MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | b |
NC |
|||
MP3 | 0.0 a | 0.0 a -180.2 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||||||
MP3=FULL | 0.0 a -199.8 b |
0.0 a -190.9 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||||||
MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -198.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a -188.8 b |
0.0 a | ||||||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
CISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 9.1 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 | Sadlej_pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
QCISD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
QCISD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a -197.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
CCSD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
CCSD(T)=FULL | 0.0 a | 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 | Sadlej_pVTZ | 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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
density functional | B1B95 | 0.0 a -0.1 b |
||||||||
B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a -188.2 b |
0.0 a -194.6 b |
||
MP4// HF/6-31G* | 0.0 a -194.3 b |
NC |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -202.9 b |
0.0 a -194.2 b |
0.0 a -200.2 b |
0.0 a -193.0 b |
CCSD// B3LYP/6-31G* | 0.0 a -189.4 b |
0.0 a -180.9 b |
0.0 a -186.8 b |
||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a -186.1 b |
||||
CCSD// MP2FC/6-31G* | 0.0 a -186.5 b |
0.0 a -192.3 b |
0.0 a -185.3 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a -187.0 b |
0.0 a -193.1 b |
0.0 a -185.9 b |