IV.A.4. (XIV.F.) 
index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  CH_{3}CH_{2}SH  75081  ethanethiol  0.0  
b  CH_{3}SCH_{3}  75183  Dimethyl sulfide 
composite  G3  0.0 a 9.9 b 

G3B3  0.0 a 10.4 b 

G3MP2  0.0 a 10.3 b 

CBSQ  0.0 a 10.2 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 16.1 b 
0.0 a 0.5 b 
0.0 a 2.7 b 
0.0 a 8.8 b 
0.0 a 4.0 b 
0.0 a 12.3 b 
0.0 a 8.6 b 
0.0 a 9.2 b 
0.0 a 10.6 b 
0.0 a 15.0 b 
0.0 a 9.1 b 
0.0 a 8.8 b 
0.0 a 16.1 b 
0.0 a 9.3 b 
0.0 a 8.7 b 

density functional  LSDA  0.0 a 25.5 b 
0.0 a 6.1 b 
0.0 a 2.1 b 
0.0 a 4.1 b 
0.0 a 2.3 b 
0.0 a 5.9 b 
0.0 a 6.8 b 
0.0 a 5.5 b 
0.0 a 11.4 b 
0.0 a 6.9 b 
0.0 a 12.5 b 
0.0 a 8.4 b 
0.0 a 15.2 b 

SVWN  0.0 a 6.1 b 
0.0 a 2.3 b 
0.0 a 6.8 b 

BLYP  0.0 a 25.0 b 
0.0 a 1.8 b 
0.0 a 1.2 b 
0.0 a 3.1 b 
0.0 a 1.2 b 
0.0 a 2.2 b 
0.0 a 2.8 b 
0.0 a 0.1 b 
0.0 a 6.0 b 
0.0 a 3.4 b 
0.0 a 8.4 b 
0.0 a 3.4 b 
0.0 a 10.4 b 

B1B95  0.0 a 21.8 b 
0.0 a 0.3 b 
0.0 a 0.2 b 
0.0 a 0.8 b 
0.0 a 0.4 b 
0.0 a 4.0 b 
0.0 a 4.6 b 
0.0 a 1.5 b 
0.0 a 7.8 b 
0.0 a 4.1 b 
0.0 a 10.3 b 
0.0 a 4.9 b 
0.0 a 12.2 b 

B3LYP  0.0 a 23.2 b 
0.0 a 0.1 b 
0.0 a 0.2 b 
0.0 a 1.2 b 
0.0 a 0.2 b 
0.0 a 4.0 b 
0.0 a 4.6 b 
0.0 a 1.5 b 
0.0 a 8.0 b 
0.0 a 4.9 b 
0.0 a 5.0 b 
0.0 a 7.0 b 
0.0 a 10.3 b 
0.0 a 5.3 b 
0.0 a 12.3 b 
0.0 a 5.7 b 
0.0 a 4.5 b 

B3LYPultrafine  0.0 a 0.1 b 
0.0 a 4.5 b 
0.0 a 5.3 b 

B3PW91  0.0 a 22.1 b 
0.0 a 0.3 b 
0.0 a 0.1 b 
0.0 a 0.9 b 
0.0 a 0.2 b 
0.0 a 3.7 b 
0.0 a 4.4 b 
0.0 a 1.9 b 
0.0 a 8.1 b 
0.0 a 4.2 b 
0.0 a 10.3 b 
0.0 a 5.1 b 
0.0 a 11.9 b 

mPW1PW91  0.0 a 21.6 b 
0.0 a 0.8 b 
0.0 a 0.1 b 
0.0 a 0.6 b 
0.0 a 0.2 b 
0.0 a 4.2 b 
0.0 a 4.9 b 
0.0 a 2.3 b 
0.0 a 8.7 b 
0.0 a 4.6 b 
0.0 a 10.7 b 
0.0 a 5.4 b 
0.0 a 12.3 b 

M062X  0.0 a 2.7 b 

PBEPBE  0.0 a 23.8 b 
0.0 a 0.4 b 
0.0 a 0.4 b 
0.0 a 1.3 b 
0.0 a 0.9 b 
0.0 a 2.8 b 
0.0 a 3.6 b 
0.0 a 1.4 b 
0.0 a 7.3 b 
0.0 a 3.4 b 
0.0 a 4.0 b 
0.0 a 9.1 b 
0.0 a 4.0 b 
0.0 a 11.1 b 
0.0 a 4.5 b 

PBEPBEultrafine  0.0 a 1.0 b 

PBE1PBE  0.0 a 0.5 b 

HSEh1PBE  0.0 a 0.7 b 

TPSSh  0.0 a 2.5 b 

Moller Plesset perturbation  MP2  0.0 a 17.2 b 
0.0 a 2.4 b 
0.0 a 0.2 b 
0.0 a 1.7 b 
0.0 a 6.6 b 
0.0 a 3.6 b 
0.0 a 13.2 b 
0.0 a 3.3 b 
0.0 a 11.9 b 
0.0 a 13.9 b 
0.0 a 7.8 b 
0.0 a 15.1 b 

MP2=FULL  0.0 a 2.4 b 
0.0 a 6.9 b 
0.0 a 7.5 b 
0.0 a 3.4 b 
0.0 a 13.7 b 
0.0 a 14.2 b 
0.0 a 8.0 b 
0.0 a 7.2 b 

MP3  0.0 a 0.6 b 
0.0 a 8.0 b 

MP3=FULL  0.0 a 0.5 b 
0.0 a 8.9 b 

MP4  0.0 a 0.5 b 

B2PLYP  0.0 a 0.5 b 
0.0 a 6.2 b 

Configuration interaction  CID  0.0 a 1.9 b 

CISD  0.0 a 1.6 b 

Quadratic configuration interaction  QCISD  0.0 a 1.1 b 
0.0 a 0.5 b 
0.0 a 7.6 b 
0.0 a 8.3 b 
0.0 a 1.8 b 
0.0 a 13.9 b 
0.0 a 15.5 b 

QCISD(T)  0.0 a 0.1 b 

Coupled Cluster  CCD  0.0 a 1.2 b 
0.0 a 15.9 b 

CCSD  0.0 a 0.8 b 

CCSD(T)  0.0 a 0.0 b 
0.0 a 7.2 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 3.0 b 
0.0 a 5.1 b 
0.0 a 3.7 b 
0.0 a 4.2 b 
0.0 a 2.8 b 
0.0 a 2.5 b 
density functional  B1B95  0.0 a 1.6 b 
0.0 a 0.5 b 

B3LYP  0.0 a 2.6 b 
0.0 a 0.3 b 
0.0 a 2.6 b 
0.0 a 0.8 b 
0.0 a 4.3 b 
0.0 a 4.9 b 

Moller Plesset perturbation  MP2  0.0 a 2.3 b 
0.0 a 2.9 b 
0.0 a 1.5 b 
0.0 a 0.3 b 
0.0 a 0.4 b 
0.0 a 0.7 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 6.2 b 
0.0 a 15.2 b 
0.0 a 8.5 b 
0.0 a 16.5 b 
0.0 a 31.4 b 
MP2FC// B3LYP/631G*  0.0 a 6.5 b 
0.0 a 15.2 b 
0.0 a 8.7 b 
0.0 a 16.5 b 
0.0 a 8.3 b 

MP2FC// MP2FC/631G*  0.0 a 14.9 b 
0.0 a 8.5 b 
0.0 a 16.2 b 
0.0 a 8.0 b 

MP4// HF/631G*  0.0 a 65.2 b 
0.0 a 16.6 b 
0.0 a 68.8 b 

MP4// B3LYP/631G*  0.0 a 16.0 b 
0.0 a 9.6 b 

MP4// MP2/631G*  0.0 a 9.5 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 8.0 b 
0.0 a 16.7 b 
0.0 a 10.7 b 
0.0 a 17.9 b 

CCSD(T)// HF/631G*  0.0 a 7.1 b 
0.0 a 16.2 b 
0.0 a 9.9 b 
0.0 a 17.4 b 

CCSD// B3LYP/631G*  0.0 a 8.3 b 
0.0 a 16.7 b 
0.0 a 10.9 b 

CCSD(T)// B3LYP/631G*  0.0 a 7.4 b 
0.0 a 16.2 b 
0.0 a 10.1 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 9.7 b 

CCSD// MP2FC/631G*  0.0 a 16.6 b 
0.0 a 10.7 b 
0.0 a 17.8 b 
0.0 a 10.3 b 

CCSD(T)// MP2FC/631G*  0.0 a 16.0 b 
0.0 a 9.9 b 
0.0 a 17.2 b 
0.0 a 9.4 b 
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.