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

a  CH_{3}CHSHCH_{3}  75332  2Propanethiol  0.0  
b  C_{3}H_{7}SH  107039  1Propanethiol  
c  CH_{3}SCH_{2}CH_{3}  624895  Ethane, (methylthio) 
composite  G1  0.0 a 13.3 b 19.1 c 

G2MP2  0.0 a 13.0 b 21.1 c 

G2  0.0 a 13.0 b 21.3 c 

G3  0.0 a 12.4 b 20.9 c 

G3B3  0.0 a 12.4 b 

G3MP2  0.0 a 12.5 b 21.7 c 

CBSQ  0.0 a 10.8 b 19.9 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 3.2 b 10.2 c 
0.0 a 10.3 b 8.7 c 
0.0 a 6.6 b 9.8 c 
0.0 a 6.3 b 6.1 c 
0.0 a 4.0 b 12.6 c 
0.0 a 4.6 b 13.4 c 
0.0 a 4.5 b 7.6 c 
0.0 a 4.7 b 16.3 c 
0.0 a 3.7 b 12.0 c 
0.0 a 4.2 b 13.0 c 
0.0 a 4.2 b 13.9 c 
0.0 a 5.4 b 20.1 c 
0.0 a 3.7 b 12.4 c 
0.0 a 4.5 b 19.4 c 
0.0 a 3.5 b 12.3 c 

density functional  LSDA  0.0 a 9.7 b 13.2 c 
0.0 a 21.1 b 23.5 c 
0.0 a 16.5 b 18.1 c 
0.0 a 16.3 b 17.7 c 
0.0 a 13.2 b 14.3 c 
0.0 a 13.5 b 18.4 c 
0.0 a 14.2 b 19.5 c 
0.0 a 14.1 b 17.5 c 
0.0 a 14.5 b 24.0 c 
0.0 a 13.0 b 18.9 c 
0.0 a 14.6 b 25.9 c 
0.0 a 12.8 b 19.9 c 
0.0 a 13.1 b 26.2 c 

SVWN  0.0 a 21.1 b 23.6 c 
0.0 a 13.2 b 14.4 c 
0.0 a 14.2 b 19.5 c 

BLYP  0.0 a 6.2 b 17.2 c 
0.0 a 11.9 b 6.7 c 
0.0 a 9.3 b 7.0 c 
0.0 a 8.8 b 3.2 c 
0.0 a 7.2 b 8.3 c 
0.0 a 7.6 b 8.9 c 
0.0 a 7.3 b 5.2 c 
0.0 a 7.3 b 11.4 c 
0.0 a 6.8 b 9.0 c 
0.0 a 8.5 b 15.5 c 
0.0 a 6.5 b 8.5 c 
0.0 a 6.4 b 14.9 c 

B1B95  0.0 a 5.6 b 
0.0 a 14.4 b 
0.0 a 9.7 b 
0.0 a 9.7 b 
0.0 a 6.7 b 
0.0 a 6.9 b 
0.0 a 7.5 b 11.2 c 
0.0 a 7.3 b 
0.0 a 7.6 b 
0.0 a 6.4 b 
0.0 a 8.0 b 
0.0 a 6.2 b 
0.0 a 6.8 b 

B3LYP  0.0 a 5.8 b 15.3 c 
0.0 a 12.6 b 9.3 c 
0.0 a 9.5 b 8.9 c 
0.0 a 8.9 b 5.2 c 
0.0 a 6.9 b 5.9 c 
0.0 a 7.0 b 10.1 c 
0.0 a 7.5 b 10.8 c 
0.0 a 7.4 b 7.0 c 
0.0 a 7.3 b 13.7 c 
0.0 a 6.9 b 10.8 c 
0.0 a 6.5 b 10.4 c 
0.0 a 6.9 b 12.4 c 
0.0 a 6.4 b 10.6 c 
0.0 a 6.9 b 17.4 c 
0.0 a 5.9 b 10.4 c 

B3LYPultrafine  0.0 a 6.7 b 

B3PW91  0.0 a 5.4 b 14.6 c 
0.0 a 13.8 b 10.6 c 
0.0 a 10.3 b 9.2 c 
0.0 a 9.5 b 6.0 c 
0.0 a 7.1 b 5.6 c 
0.0 a 7.4 b 10.0 c 
0.0 a 7.9 b 10.9 c 
0.0 a 7.7 b 7.8 c 
0.0 a 7.8 b 14.3 c 
0.0 a 6.8 b 10.0 c 
0.0 a 8.5 b 17.4 c 
0.0 a 6.5 b 10.5 c 
0.0 a 6.8 b 16.8 c 

mPW1PW91  0.0 a 5.7 b 13.6 c 
0.0 a 14.6 b 12.0 c 
0.0 a 10.6 b 9.9 c 
0.0 a 9.8 b 6.6 c 
0.0 a 7.6 b 6.5 c 
NC NC 
0.0 a 8.4 b 11.9 c 
0.0 a 8.1 b 8.7 c 
0.0 a 8.2 b 15.4 c 
0.0 a 6.9 b 10.5 c 
0.0 a 9.0 b 18.5 c 
0.0 a 7.0 b 11.3 c 
0.0 a 7.4 b 17.7 c 

M062X  0.0 a 14.4 b 11.6 c 

PBEPBE  0.0 a 7.0 b 14.8 c 
0.0 a 14.8 b 11.9 c 
0.0 a 11.5 b 9.9 c 
0.0 a 10.9 b 7.0 c 
0.0 a 8.3 b 6.1 c 
0.0 a 8.5 b 10.2 c 
0.0 a 9.1 b 11.1 c 
0.0 a 8.9 b 8.3 c 
0.0 a 9.2 b 14.8 c 
0.0 a 8.0 b 10.3 c 
0.0 a 8.2 b 10.7 c 
0.0 a 17.6 c 
0.0 a 7.8 b 10.5 c 
0.0 a 8.3 b 17.3 c 
0.0 a 7.5 b 10.7 c 

PBEPBEultrafine  0.0 a 8.8 b 6.4 c 

PBE1PBE  0.0 a 7.7 b 7.1 c 

HSEh1PBE  0.0 a 8.0 b 

TPSSh  0.0 a 7.2 b 8.2 c 

Moller Plesset perturbation  MP2  0.0 a 6.4 b 8.3 c 
0.0 a 14.8 b 11.1 c 
0.0 a 12.9 b 12.3 c 
0.0 a 12.0 b 8.7 c 
0.0 a 11.5 b 8.6 c 
0.0 a 11.5 b 17.0 c 
0.0 a 13.2 b 24.8 c 
0.0 a 11.9 b 13.9 c 
0.0 a 13.8 b 24.3 c 
0.0 a 13.8 b 26.9 c 

MP2=FULL  0.0 a 15.0 b 11.2 c 
0.0 a 11.8 b 8.6 c 
0.0 a 11.8 b 17.4 c 
0.0 a 13.8 b 19.8 c 
0.0 a 13.7 b 8.1 c 
0.0 a 13.4 b 25.4 c 
0.0 a 13.3 b 26.5 c 

MP3  0.0 a 9.3 b 9.3 c 

MP3=FULL  0.0 a 9.5 b 9.4 c 
0.0 a 19.4 c 

B2PLYP  0.0 a 8.4 b 6.7 c 
0.0 a 8.3 b 13.2 c 

Configuration interaction  CID  0.0 a 7.8 b 9.3 c 

CISD  0.0 a 7.9 b 9.2 c 

Quadratic configuration interaction  QCISD  0.0 a 13.4 b 
0.0 a 9.2 b 9.1 c 
0.0 a 11.0 b 7.8 c 

Coupled Cluster  CCD  0.0 a 8.9 b 9.4 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 2.8 b 5.1 c 
0.0 a 3.1 b 8.0 c 
0.0 a 4.3 b 6.4 c 
0.0 a 4.0 b 7.5 c 
0.0 a 5.1 b 6.7 c 
0.0 a 5.3 b 6.3 c 
density functional  B1B95  0.0 a 6.4 b 2.8 c 
0.0 a 5.8 b 4.0 c 

B3LYP  0.0 a 6.0 b 1.5 c 
0.0 a 5.6 b 4.3 c 
0.0 a 7.5 b 2.3 c 
0.0 a 6.7 b 4.5 c 
0.0 a 8.5 b 2.1 c 
0.0 a 8.4 b 1.3 c 

Moller Plesset perturbation  MP2  0.0 a 9.2 b 10.4 c 
0.0 a 10.9 b 12.8 c 
0.0 a 12.4 b 11.7 c 
0.0 a 13.5 b 12.1 c 
0.0 a 12.5 b 11.5 c 
0.0 a 13.1 b 11.0 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 13.2 b 17.5 c 
0.0 a 13.1 b 27.1 c 
0.0 a 43.2 b 192.0 c 
0.0 a 13.9 b 27.7 c 

MP2FC// B3LYP/631G*  0.0 a 18.0 c 
0.0 a 13.2 b 27.3 c 
0.0 a 11.8 b 18.9 c 
0.0 a 14.0 b 28.1 c 

MP2FC// MP2FC/631G*  0.0 a 13.2 b 27.2 c 
0.0 a 11.9 b 18.9 c 
0.0 a 13.9 b 28.0 c 
0.0 a 12.3 b 18.5 c 

MP4// HF/631G*  0.0 a 12.3 b 17.4 c 
0.0 a 10.7 b 26.9 c 
0.0 a 10.8 b 19.0 c 

MP4// B3LYP/631G*  0.0 a 12.4 b 27.8 c 
0.0 a 11.0 b 

MP4// MP2/631G*  0.0 a 10.9 b 19.3 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 10.4 b 26.7 c 

CCSD(T)// HF/631G*  0.0 a 11.6 b 27.3 c 

CCSD// B3LYP/631G*  0.0 a 17.6 c 
0.0 a 10.5 b 

CCSD(T)// B3LYP/631G*  0.0 a 17.8 c 
0.0 a 11.7 b 27.5 c 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 10.2 b 18.7 c 

CCSD// MP2FC/631G*  0.0 a 10.9 b 27.5 c 
0.0 a 9.0 b 18.4 c 

CCSD(T)// MP2FC/631G*  0.0 a 12.3 b 28.1 c 
0.0 a 10.4 b 18.6 c 
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.