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IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH4S2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3SSH | 6251269 | Hydrogen methyl disulfide | ![]() |
|
b | HSCH2SH | 6725640 | Methanedithiol | ![]() |
composite | G2 | 0.0 a 12.6 b |
---|---|---|
G3 | 0.0 a 13.1 b |
|
G3B3 | 0.0 a 12.3 b |
|
G4 | 0.0 a 15.5 b |
|
CBS-Q | 0.0 a 12.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 23.9 b |
0.0 a 12.9 b |
0.0 a 14.6 b |
0.0 a 15.0 b |
0.0 a 12.5 b |
0.0 a 6.8 b |
0.0 a 6.1 b |
0.0 a 11.9 b |
0.0 a 2.1 b |
0.0 a 19.2 b |
0.0 a 17.5 b |
0.0 a 14.6 b |
0.0 a 12.1 b |
0.0 a 19.2 b |
0.0 a 19.0 b |
0.0 a 10.7 b |
0.0 a 18.8 b |
0.0 a 18.8 b |
0.0 a 11.2 b |
0.0 a 18.9 b |
density functional | BLYP | 0.0 a 23.5 b |
0.0 a 23.8 b |
0.0 a 25.4 b |
0.0 a 27.1 b |
0.0 a 23.9 b |
0.0 a 19.8 b |
0.0 a 17.8 b |
0.0 a 18.9 b |
0.0 a 11.8 b |
0.0 a 27.1 b |
0.0 a 26.5 b |
0.0 a 22.3 b |
0.0 a 20.5 b |
0.0 a 27.2 b |
0.0 a 19.6 b |
0.0 a 26.2 b |
0.0 a 19.8 b |
0.0 a 26.3 b |
||
B1B95 | 0.0 a 21.9 b |
0.0 a 20.4 b |
0.0 a 20.4 b |
0.0 a 15.7 b |
0.0 a 17.8 b |
0.0 a 17.8 b |
0.0 a 12.1 b |
0.0 a 14.4 b |
0.0 a 6.8 b |
0.0 a 25.3 b |
0.0 a 18.1 b |
0.0 a 15.8 b |
0.0 a 24.7 b |
0.0 a 15.7 b |
0.0 a 24.1 b |
0.0 a 16.1 b |
0.0 a 24.1 b |
||||
B3LYP | 0.0 a 23.6 b |
0.0 a 19.2 b |
0.0 a 22.8 b |
0.0 a 22.8 b |
0.0 a 20.8 b |
0.0 a 16.5 b |
0.0 a 14.8 b |
0.0 a 16.3 b |
0.0 a 8.7 b |
0.0 a 25.2 b |
0.0 a 24.1 b |
0.0 a 19.7 b |
0.0 a 17.8 b |
0.0 a 24.9 b |
0.0 a 24.9 b |
0.0 a 17.0 b |
0.0 a 24.1 b |
0.0 a 24.6 b |
0.0 a 17.3 b |
0.0 a 24.2 b |
|
B3LYPultrafine | 0.0 a 19.2 b |
0.0 a 20.8 b |
0.0 a 16.5 b |
0.0 a 14.8 b |
0.0 a 16.3 b |
0.0 a 25.2 b |
0.0 a 24.1 b |
0.0 a 19.7 b |
0.0 a 17.8 b |
0.0 a 24.9 b |
0.0 a 17.0 b |
0.0 a 24.1 b |
0.0 a 17.3 b |
0.0 a 24.2 b |
|||||||
B3PW91 | 0.0 a 22.8 b |
0.0 a 13.3 b |
0.0 a 21.1 b |
0.0 a 17.4 b |
0.0 a 18.6 b |
0.0 a 14.1 b |
0.0 a 12.9 b |
0.0 a 14.7 b |
0.0 a 7.3 b |
0.0 a 25.2 b |
0.0 a 24.2 b |
0.0 a 18.2 b |
0.0 a 16.2 b |
0.0 a 24.4 b |
0.0 a 16.2 b |
0.0 a 23.9 b |
0.0 a 16.6 b |
0.0 a 24.0 b |
|||
mPW1PW91 | 0.0 a 22.6 b |
0.0 a 11.6 b |
0.0 a 20.2 b |
0.0 a 15.8 b |
0.0 a 17.7 b |
0.0 a 13.1 b |
0.0 a 11.8 b |
0.0 a 14.0 b |
0.0 a 6.5 b |
0.0 a 24.7 b |
0.0 a 23.6 b |
0.0 a 17.6 b |
0.0 a 15.6 b |
0.0 a 24.0 b |
0.0 a 15.5 b |
0.0 a 23.4 b |
0.0 a 15.9 b |
0.0 a 23.5 b |
|||
M06-2X | 0.0 a 21.8 b |
0.0 a 9.9 b |
0.0 a 18.3 b |
0.0 a 14.3 b |
0.0 a 17.1 b |
0.0 a 12.9 b |
0.0 a 11.8 b |
0.0 a 13.9 b |
0.0 a 6.4 b |
0.0 a 23.5 b |
0.0 a 22.8 b |
0.0 a 17.4 b |
0.0 a 23.3 b |
0.0 a 16.0 b |
0.0 a 22.7 b |
0.0 a 16.3 b |
0.0 a 22.7 b |
||||
PBEPBE | 0.0 a 21.9 b |
0.0 a 14.4 b |
0.0 a 22.2 b |
0.0 a 18.6 b |
0.0 a 20.0 b |
0.0 a 15.7 b |
0.0 a 13.9 b |
0.0 a 15.3 b |
0.0 a 8.2 b |
0.0 a 26.3 b |
0.0 a 25.5 b |
0.0 a 19.1 b |
0.0 a 17.5 b |
0.0 a 25.7 b |
0.0 a 17.2 b |
0.0 a 24.8 b |
0.0 a 17.6 b |
0.0 a 24.8 b |
|||
PBEPBEultrafine | 0.0 a 14.4 b |
0.0 a 20.0 b |
0.0 a 15.7 b |
0.0 a 13.9 b |
0.0 a 15.3 b |
0.0 a 26.3 b |
0.0 a 25.5 b |
0.0 a 19.1 b |
0.0 a 17.5 b |
0.0 a 25.7 b |
0.0 a 17.2 b |
0.0 a 24.8 b |
0.0 a 17.6 b |
0.0 a 24.8 b |
|||||||
PBE1PBE | 0.0 a 22.3 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 14.5 b |
0.0 a 16.9 b |
0.0 a 16.9 b |
0.0 a 11.0 b |
0.0 a 13.3 b |
0.0 a 5.6 b |
0.0 a 24.2 b |
0.0 a 23.1 b |
0.0 a 16.9 b |
0.0 a 14.9 b |
0.0 a 23.5 b |
0.0 a 14.8 b |
0.0 a 22.9 b |
0.0 a 15.2 b |
0.0 a 22.9 b |
|||
HSEh1PBE | 0.0 a 22.6 b |
0.0 a 11.3 b |
0.0 a 20.2 b |
0.0 a 15.5 b |
0.0 a 17.5 b |
0.0 a 12.9 b |
0.0 a 11.5 b |
0.0 a 13.6 b |
0.0 a 5.9 b |
0.0 a 24.5 b |
0.0 a 23.3 b |
0.0 a 17.2 b |
0.0 a 15.3 b |
0.0 a 23.8 b |
0.0 a 15.1 b |
0.0 a 23.2 b |
0.0 a 15.5 b |
0.0 a 23.2 b |
|||
TPSSh | 0.0 a 23.7 b |
0.0 a 17.8 b |
0.0 a 23.0 b |
0.0 a 20.9 b |
0.0 a 20.9 b |
0.0 a 16.5 b |
0.0 a 15.1 b |
0.0 a 17.0 b |
0.0 a 9.9 b |
0.0 a 27.5 b |
0.0 a 26.3 b |
0.0 a 20.7 b |
0.0 a 18.9 b |
0.0 a 26.8 b |
0.0 a 27.3 b |
0.0 a 19.0 b |
0.0 a 26.3 b |
0.0 a 27.1 b |
0.0 a 19.4 b |
0.0 a 26.3 b |
|
wB97X-D | 0.0 a 19.7 b |
0.0 a 9.1 b |
0.0 a 18.7 b |
0.0 a 12.0 b |
0.0 a 15.8 b |
0.0 a 11.2 b |
0.0 a 10.1 b |
0.0 a 12.1 b |
0.0 a 4.6 b |
0.0 a 21.9 b |
0.0 a 20.5 b |
0.0 a 15.6 b |
0.0 a 13.6 b |
0.0 a 21.5 b |
0.0 a 13.0 b |
0.0 a 20.9 b |
0.0 a 13.3 b |
0.0 a 20.9 b |
|||
B97D3 | 0.0 a 20.8 b |
0.0 a 16.8 b |
0.0 a 20.7 b |
0.0 a 20.6 b |
0.0 a 18.3 b |
0.0 a 14.3 b |
0.0 a 12.4 b |
0.0 a 13.5 b |
0.0 a 6.4 b |
0.0 a 22.9 b |
0.0 a 21.9 b |
0.0 a 17.0 b |
0.0 a 15.6 b |
0.0 a 22.3 b |
0.0 a 15.0 b |
0.0 a 21.6 b |
0.0 a 15.3 b |
0.0 a 21.6 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 11.1 b |
0.0 a 14.8 b |
0.0 a 16.7 b |
0.0 a 14.0 b |
0.0 a 9.8 b |
0.0 a 1.5 b |
0.0 a -0.5 b |
0.0 a 5.3 b |
0.0 a -13.9 b |
0.0 a 20.2 b |
0.0 a 15.6 b |
0.0 a 6.6 b |
0.0 a 3.5 b |
0.0 a 15.9 b |
0.0 a 1.4 b |
0.0 a 13.9 b |
0.0 a 1.9 b |
|||
MP2=FULL | 0.0 a 10.9 b |
0.0 a 15.2 b |
0.0 a 17.1 b |
0.0 a 14.2 b |
0.0 a 9.6 b |
0.0 a 0.8 b |
0.0 a -1.2 b |
0.0 a 5.4 b |
0.0 a -14.2 b |
0.0 a 18.6 b |
0.0 a 15.7 b |
0.0 a 6.6 b |
0.0 a 2.8 b |
0.0 a 16.6 b |
0.0 a 18.2 b |
0.0 a 0.7 b |
0.0 a 12.4 b |
0.0 a 1.2 b |
0.0 a 11.8 b |
||
MP3 | 0.0 a 11.5 b |
0.0 a 2.3 b |
0.0 a 16.6 b |
0.0 a 9.2 b |
0.0 a 6.7 b |
0.0 a 17.1 b |
0.0 a 4.2 b |
||||||||||||||
MP3=FULL | 0.0 a 16.6 b |
0.0 a 15.6 b |
0.0 a 16.3 b |
0.0 a 11.2 b |
0.0 a 3.5 b |
0.0 a 1.7 b |
0.0 a 8.5 b |
0.0 a -10.5 b |
0.0 a 19.4 b |
0.0 a 16.5 b |
0.0 a 9.2 b |
0.0 a 6.0 b |
0.0 a 17.8 b |
0.0 a 3.1 b |
0.0 a 3.5 b |
||||||
MP4 | 0.0 a 15.3 b |
0.0 a 9.6 b |
0.0 a -12.3 b |
0.0 a 15.3 b |
0.0 a 6.9 b |
0.0 a 4.3 b |
0.0 a 15.3 b |
0.0 a 1.3 b |
0.0 a 13.3 b |
0.0 a 1.7 b |
|||||||||||
MP4=FULL | 0.0 a 15.6 b |
0.0 a 9.3 b |
0.0 a -12.5 b |
0.0 a 15.5 b |
0.0 a 3.6 b |
0.0 a 16.2 b |
0.0 a 0.6 b |
0.0 a 11.9 b |
0.0 a 1.0 b |
||||||||||||
B2PLYP | 0.0 a 19.5 b |
0.0 a 17.7 b |
0.0 a 20.0 b |
0.0 a 19.7 b |
0.0 a 16.4 b |
0.0 a 10.7 b |
0.0 a 9.0 b |
0.0 a 12.2 b |
0.0 a 0.6 b |
0.0 a 23.2 b |
0.0 a 20.9 b |
0.0 a 14.9 b |
0.0 a 12.6 b |
0.0 a 21.6 b |
0.0 a 11.4 b |
0.0 a 20.6 b |
0.0 a 11.8 b |
0.0 a 20.6 b |
|||
B2PLYP=FULL | 0.0 a 19.4 b |
0.0 a 17.8 b |
0.0 a 20.1 b |
0.0 a 19.7 b |
0.0 a 16.4 b |
0.0 a 10.5 b |
0.0 a 8.8 b |
0.0 a 12.2 b |
0.0 a 0.5 b |
0.0 a 22.7 b |
0.0 a 20.9 b |
0.0 a 14.9 b |
0.0 a 12.4 b |
0.0 a 21.8 b |
0.0 a 11.2 b |
0.0 a 20.1 b |
0.0 a 11.6 b |
0.0 a 20.0 b |
|||
B2PLYP=FULLultrafine | 0.0 a 19.4 b |
0.0 a 17.8 b |
0.0 a 20.1 b |
0.0 a 19.7 b |
0.0 a 16.4 b |
0.0 a 10.5 b |
0.0 a 8.8 b |
0.0 a 12.2 b |
0.0 a 0.5 b |
0.0 a 22.7 b |
0.0 a 20.9 b |
0.0 a 14.9 b |
0.0 a 12.4 b |
0.0 a 21.8 b |
0.0 a 11.2 b |
0.0 a 20.1 b |
0.0 a 11.6 b |
0.0 a 20.0 b |
|||
Configuration interaction | CID | 0.0 a 13.1 b |
0.0 a 14.7 b |
0.0 a 13.2 b |
0.0 a 11.0 b |
0.0 a 8.5 b |
0.0 a 6.6 b |
0.0 a 16.6 b |
0.0 a 4.6 b |
||||||||||||
CISD | 0.0 a 13.4 b |
0.0 a 14.6 b |
0.0 a 13.4 b |
0.0 a 11.0 b |
0.0 a 8.6 b |
0.0 a 16.4 b |
0.0 a 6.6 b |
0.0 a 16.6 b |
0.0 a 4.7 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 17.3 b |
0.0 a 13.9 b |
0.0 a 16.3 b |
0.0 a 10.6 b |
0.0 a 3.8 b |
0.0 a 1.9 b |
0.0 a 7.8 b |
0.0 a -10.1 b |
0.0 a 20.1 b |
0.0 a 15.7 b |
0.0 a 8.7 b |
0.0 a 5.9 b |
0.0 a 16.0 b |
0.0 a 3.0 b |
0.0 a 3.4 b |
|||||
QCISD(T) | 0.0 a 10.5 b |
0.0 a 7.6 b |
0.0 a 16.1 b |
0.0 a 8.2 b |
0.0 a 5.7 b |
0.0 a 16.3 b |
0.0 a 2.6 b |
0.0 a 14.2 b |
0.0 a 3.0 b |
||||||||||||
QCISD(T)=FULL | 0.0 a 10.3 b |
0.0 a 0.8 b |
0.0 a 16.3 b |
0.0 a 5.0 b |
0.0 a 17.1 b |
0.0 a 1.9 b |
0.0 a 2.3 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 16.0 b |
0.0 a 14.1 b |
0.0 a 15.5 b |
0.0 a 10.3 b |
0.0 a 3.6 b |
0.0 a 1.8 b |
0.0 a 7.5 b |
0.0 a -10.5 b |
0.0 a 19.8 b |
0.0 a 15.3 b |
0.0 a 8.5 b |
0.0 a 5.7 b |
0.0 a 15.7 b |
0.0 a 2.7 b |
0.0 a 13.7 b |
0.0 a 3.1 b |
||||
CCSD | 0.0 a 10.6 b |
0.0 a 3.8 b |
0.0 a 1.9 b |
0.0 a 7.8 b |
0.0 a -10.2 b |
0.0 a 20.0 b |
0.0 a 15.6 b |
0.0 a 8.7 b |
0.0 a 5.9 b |
0.0 a 16.0 b |
0.0 a 3.0 b |
0.0 a 3.4 b |
|||||||||
CCSD=FULL | 0.0 a 10.3 b |
0.0 a 18.2 b |
0.0 a 15.5 b |
0.0 a 8.6 b |
0.0 a 5.2 b |
0.0 a 16.8 b |
0.0 a 2.3 b |
0.0 a 2.7 b |
|||||||||||||
CCSD(T) | 0.0 a 10.5 b |
0.0 a 3.5 b |
0.0 a 1.5 b |
0.0 a 7.5 b |
0.0 a -10.9 b |
0.0 a 20.7 b |
0.0 a 16.0 b |
0.0 a 8.3 b |
0.0 a 5.7 b |
0.0 a 16.3 b |
0.0 a 2.6 b |
0.0 a 14.2 b |
0.0 a 3.0 b |
0.0 a 14.2 b |
|||||||
CCSD(T)=FULL | 0.0 a 10.3 b |
0.0 a 16.1 b |
0.0 a 8.1 b |
0.0 a 17.1 b |
0.0 a 2.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | 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 14.7 b |
0.0 a 17.4 b |
0.0 a 15.1 b |
0.0 a 19.4 b |
0.0 a 5.7 b |
0.0 a 15.1 b |
0.0 a 19.1 b |
||
density functional | BLYP | 0.0 a 28.3 b |
||||||||
B1B95 | 0.0 a 26.2 b |
|||||||||
B3LYP | 0.0 a 21.7 b |
0.0 a 24.3 b |
0.0 a 23.4 b |
0.0 a 26.7 b |
0.0 a 13.0 b |
0.0 a 16.6 b |
0.0 a 25.9 b |
|||
B3LYPultrafine | 0.0 a 25.9 b |
|||||||||
B3PW91 | 0.0 a 26.0 b |
|||||||||
mPW1PW91 | 0.0 a 25.5 b |
|||||||||
M06-2X | 0.0 a 23.8 b |
|||||||||
PBEPBE | 0.0 a 27.5 b |
|||||||||
PBEPBEultrafine | 0.0 a 27.5 b |
|||||||||
PBE1PBE | 0.0 a 25.0 b |
|||||||||
HSEh1PBE | 0.0 a 25.2 b |
|||||||||
TPSSh | 0.0 a 28.1 b |
|||||||||
wB97X-D | 0.0 a 13.7 b |
0.0 a 19.5 b |
0.0 a 14.9 b |
0.0 a 22.1 b |
0.0 a 3.5 b |
0.0 a 6.9 b |
0.0 a 22.7 b |
|||
B97D3 | 0.0 a 23.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 6.7 b |
0.0 a 13.6 b |
0.0 a 8.4 b |
0.0 a 17.1 b |
0.0 a -4.3 b |
0.0 a 7.3 b |
0.0 a 16.2 b |
||
MP2=FULL | 0.0 a 15.9 b |
|||||||||
MP3 | 0.0 a 16.9 b |
|||||||||
MP3=FULL | 0.0 a 16.3 b |
|||||||||
MP4 | 0.0 a 15.4 b |
|||||||||
MP4=FULL | 0.0 a 15.0 b |
|||||||||
B2PLYP | 0.0 a 22.4 b |
|||||||||
B2PLYP=FULL | 0.0 a 22.3 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 22.3 b |
|||||||||
Configuration interaction | CID | 0.0 a 16.5 b |
||||||||
CISD | 0.0 a 16.6 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 15.8 b |
||||||||
QCISD(T) | 0.0 a 16.2 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 15.5 b |
||||||||
CCSD | 0.0 a 15.8 b |
|||||||||
CCSD=FULL | 0.0 a 15.1 b |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.