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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 | CH3CHSHCH3 | 75332 | 2-Propanethiol | 0.0 | ![]() |
b | C3H7SH | 107039 | 1-Propanethiol | 8.4 | ![]() |
c | CH3SCH2CH3 | 624895 | Ethane, (methylthio)- | 16.6 | ![]() |
semi-empirical | AM1 | 0.0 a -7.2 b -6.1 c |
---|---|---|
PM3 | 0.0 a 1.2 b 1.2 c |
|
MNDOd | 0.0 a -8.9 b -6.4 c |
|
composite | G1 | 0.0 a 13.7 b 19.9 c |
G2MP2 | 0.0 a 13.5 b 21.9 c |
|
G2 | 0.0 a 13.3 b 22.1 c |
|
G3 | 0.0 a 12.9 b 21.6 c |
|
G3B3 | 0.0 a 12.6 b 22.1 c |
|
G3MP2 | 0.0 a 12.9 b 22.4 c |
|
G4 | 0.0 a -28.7 b 20.2 c |
|
CBS-Q | 0.0 a 300.3 b 16.6 c |
|
molecular mechanics | MM3 | 0.0 a 8.7 b 15.5 c |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 3.4 b -9.7 c |
0.0 a 10.9 b 9.9 c |
0.0 a 7.1 b 10.7 c |
0.0 a 6.7 b 7.0 c |
0.0 a 4.1 b 7.8 c |
0.0 a 4.4 b 13.3 c |
0.0 a 4.9 b 14.1 c |
0.0 a 4.8 b 8.2 c |
0.0 a 5.1 b 17.0 c |
0.0 a 4.0 b 12.7 c |
0.0 a 4.6 b 13.7 c |
0.0 a 4.6 b 14.9 c |
0.0 a 5.8 b 20.9 c |
0.0 a 4.1 b 13.1 c |
0.0 a 4.9 b 20.2 c |
0.0 a 3.9 b 13.0 c |
0.0 a 3.8 b 12.9 c |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
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BLYP | 0.0 a 6.4 b -16.8 c |
0.0 a 12.4 b 7.9 c |
0.0 a 9.4 b 7.7 c |
0.0 a 9.2 b 4.1 c |
0.0 a 7.0 b 4.8 c |
0.0 a 7.4 b 8.9 c |
0.0 a 7.9 b 9.5 c |
0.0 a 7.6 b 5.8 c |
0.0 a 7.7 b 12.2 c |
0.0 a 7.1 b 9.7 c |
0.0 a 8.6 b 16.2 c |
0.0 a 6.7 b 9.0 c |
0.0 a 6.8 b 15.7 c |
|||||
B1B95 | 0.0 a 5.9 b |
0.0 a 11.1 b |
0.0 a 10.5 b |
0.0 a 7.6 b |
0.0 a 7.9 b |
0.0 a 8.6 b 12.1 c |
0.0 a 8.4 b |
0.0 a 8.7 b |
0.0 a 7.2 b |
0.0 a 8.9 b |
0.0 a 7.2 b |
0.0 a 7.8 b |
||||||
B3LYP | 0.0 a 6.0 b -14.9 c |
0.0 a 13.2 b 10.4 c |
0.0 a 9.6 b 9.6 c |
0.0 a 9.3 b 6.1 c |
0.0 a 7.0 b 6.5 c |
0.0 a 7.3 b 10.7 c |
0.0 a 7.8 b 11.4 c |
0.0 a 7.6 b 7.6 c |
0.0 a 7.7 b 14.4 c |
0.0 a 7.0 b 11.4 c |
0.0 a 6.9 b 11.0 c |
0.0 a 7.3 b 13.2 c |
b |
0.0 a 6.7 b 11.2 c |
0.0 a 7.1 b 18.0 c |
0.0 a 6.2 b 11.0 c |
||
B3LYPultrafine | 0.0 a 7.0 b |
0.0 a 6.3 b 11.1 c |
||||||||||||||||
B3PW91 | 0.0 a 5.6 b -14.2 c |
0.0 a 14.5 b 11.8 c |
0.0 a 10.6 b 10.0 c |
0.0 a 10.0 b 6.9 c |
0.0 a 7.4 b 6.2 c |
0.0 a 7.7 b 10.6 c |
0.0 a 8.3 b 11.6 c |
0.0 a 8.1 b 8.4 c |
0.0 a 8.3 b 15.1 c |
0.0 a 7.0 b 10.5 c |
0.0 a 8.8 b 18.1 c |
0.0 a 6.8 b 11.0 c |
0.0 a 7.3 b 17.6 c |
|||||
mPW1PW91 | 0.0 a 5.9 b -13.2 c |
0.0 a 15.3 b 13.2 c |
0.0 a 11.1 b 11.0 c |
0.0 a 10.4 b 7.8 c |
0.0 a 7.9 b 7.2 c |
b c |
0.0 a 8.8 b 12.6 c |
0.0 a 8.5 b 9.3 c |
0.0 a 8.7 b 16.1 c |
0.0 a 7.2 b 11.2 c |
0.0 a 9.3 b 19.2 c |
0.0 a 7.3 b 11.9 c |
0.0 a 7.8 b 18.5 c |
|||||
M06-2X | b c |
b c |
||||||||||||||||
PBEPBE | 0.0 a 7.2 b -14.4 c |
0.0 a 15.7 b 13.1 c |
0.0 a 11.9 b 10.8 c |
0.0 a 11.4 b 8.0 c |
0.0 a 8.8 b 6.9 c |
0.0 a 9.1 b 11.0 c |
0.0 a 9.7 b 11.9 c |
0.0 a 9.5 b 9.1 c |
0.0 a 9.8 b 15.6 c |
0.0 a 8.5 b 11.0 c |
0.0 a 18.5 c |
0.0 a 8.3 b 11.2 c |
0.0 a 8.8 b 18.1 c |
0.0 a 8.0 b 11.4 c |
||||
PBEPBEultrafine | 0.0 a 9.0 b 7.1 c |
|||||||||||||||||
PBE1PBE | 0.0 a 8.2 b 7.9 c |
|||||||||||||||||
HSEh1PBE | 0.0 a 15.8 b 14.5 c |
0.0 a 8.4 b |
0.0 a 9.3 b 13.5 c |
0.0 a 7.9 b 12.8 c |
||||||||||||||
TPSSh | 0.0 a 7.1 b 3.9 c |
0.0 a 7.9 b 9.1 c |
0.0 a 6.6 b 7.9 c |
0.0 a 6.4 b 8.4 c |
||||||||||||||
wB97X-D | 0.0 a 11.8 b 13.7 c |
0.0 a 8.8 b 10.7 c |
0.0 a 9.9 b 16.4 c |
0.0 a 10.0 b 20.1 c |
0.0 a 9.4 b 18.2 c |
0.0 a 9.9 b 16.4 c |
0.0 a 8.7 b 16.2 c |
0.0 a 8.5 b 16.2 c |
||||||||||
B97D3 | 0.0 a 16.7 b 13.6 c |
0.0 a 10.7 b 9.6 c |
0.0 a 11.5 b 14.3 c |
0.0 a 11.4 b 17.4 c |
0.0 a 10.5 b 13.7 c |
0.0 a 10.9 b 15.6 c |
0.0 a 10.0 b 13.4 c |
0.0 a 9.9 b 13.6 c |
||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 6.5 b -7.9 c |
0.0 a 15.4 b 12.3 c |
0.0 a 13.3 b 13.1 c |
0.0 a 12.4 b 9.6 c |
0.0 a 11.9 b 9.4 c |
0.0 a 12.0 b 17.8 c |
c |
0.0 a 14.1 b 8.5 c |
0.0 a 13.8 b 25.7 c |
0.0 a 12.2 b 14.5 c |
0.0 a 14.4 b 25.4 c |
0.0 a | b |
0.0 a 14.2 b 27.6 c |
|||
MP2=FULL | 0.0 a 15.5 b 12.4 c |
0.0 a 12.2 b 9.3 c |
0.0 a 12.3 b 18.2 c |
0.0 a 14.5 b 20.8 c |
0.0 a 14.2 b 8.8 c |
0.0 a 13.9 b 26.3 c |
0.0 a 13.7 b 27.3 c |
|||||||||||
MP3 | 0.0 a 9.6 b 10.0 c |
0.0 a | ||||||||||||||||
MP3=FULL | 0.0 a 9.9 b 10.1 c |
0.0 a 20.3 c |
||||||||||||||||
B2PLYP | 0.0 a 8.7 b |
0.0 a 8.6 b 13.8 c |
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Configuration interaction | CID | 0.0 a 8.1 b 10.0 c |
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CISD | 0.0 a 8.3 b 9.9 c |
|||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 14.0 b |
0.0 a 9.6 b 9.8 c |
NC |
NC |
0.0 a 11.5 b 8.5 c |
NC |
|||||||||||
Coupled Cluster | CCD | 0.0 a 9.3 b 10.1 c |
||||||||||||||||
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 | 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 3.0 b 5.9 c |
0.0 a 3.5 b 8.7 c |
0.0 a 4.6 b 7.1 c |
0.0 a 4.3 b 8.1 c |
0.0 a 5.4 b 7.6 c |
0.0 a 5.6 b 7.2 c |
0.0 a 3.9 b 12.8 c |
||
density functional | B1B95 | 0.0 a 6.6 b 3.5 c |
0.0 a 6.1 b 4.6 c |
|||||||
B3LYP | 0.0 a 6.3 b 2.2 c |
0.0 a 5.9 b 4.9 c |
0.0 a 7.8 b 2.9 c |
0.0 a 7.0 b 5.0 c |
0.0 a 8.8 b 2.8 c |
0.0 a 8.8 b 2.2 c |
0.0 a 6.4 b 10.6 c |
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PBEPBE | 0.0 a 8.3 b 10.6 c |
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Moller Plesset perturbation | MP2 | 0.0 a 9.6 b 11.5 c |
0.0 a 11.3 b 13.6 c |
0.0 a 12.8 b 12.7 c |
0.0 a 13.9 b 12.9 c |
0.0 a 13.0 b 12.6 c |
0.0 a 13.6 b 12.1 c |
0.0 a 12.3 b 18.7 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 13.6 b 18.2 c |
0.0 a 13.5 b 27.9 c |
0.0 a -42.8 b 192.7 c |
0.0 a 14.4 b 28.5 c |
MP2FC// B3LYP/6-31G* | 0.0 a 18.7 c |
0.0 a 13.5 b 28.0 c |
0.0 a 12.1 b 19.6 c |
0.0 a 14.2 b 28.7 c |
|
MP2FC// MP2FC/6-31G* | NC |
0.0 a 13.6 b 28.0 c |
0.0 a 12.4 b 19.6 c |
0.0 a 14.3 b 28.8 c |
|
MP4// HF/6-31G* | 0.0 a 12.7 b 18.1 c |
0.0 a 11.2 b 27.7 c |
0.0 a 11.2 b 19.7 c |
||
MP4// B3LYP/6-31G* | 0.0 a 12.7 b 28.5 c |
0.0 a 11.2 b |
|||
MP4// MP2/6-31G* | NC |
0.0 a 11.4 b 20.1 c |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 10.8 b 27.5 c |
|||
CCSD(T)// HF/6-31G* | 0.0 a 12.0 b 28.1 c |
||||
CCSD// B3LYP/6-31G* | 0.0 a 18.3 c |
0.0 a 10.7 b |
|||
CCSD(T)// B3LYP/6-31G* | 0.0 a 18.5 c |
0.0 a 12.0 b 28.2 c |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 10.4 b 19.4 c |
||||
CCSD// MP2FC/6-31G* | NC |
0.0 a 11.4 b 28.2 c |
|||
CCSD(T)// MP2FC/6-31G* | NC |
0.0 a 12.8 b 28.8 c |