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

a  C_{6}H_{12}O_{2}  142621  Hexanoic acid  
b  C_{6}H_{12}O_{2}  598981  Methyl pivalate 
composite  CBSQ  0.0 a 20.0 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 6.5 b 
0.0 a 5.1 b 
0.0 a 5.1 b 
0.0 a 29.0 b 
0.0 a 35.7 b 
0.0 a 38.5 b 
0.0 a 25.0 b 
0.0 a 36.8 b 
0.0 a 33.7 b 
0.0 a 37.2 b 
0.0 a 38.1 b 
0.0 a 39.8 b 
0.0 a 43.8 b 
0.0 a 39.1 b 

ROHF  0.0 a 5.1 b 
0.0 a 5.1 b 
0.0 a 29.0 b 
0.0 a 24.1 b 
0.0 a 35.7 b 
0.0 a 38.5 b 
0.0 a 25.0 b 
0.0 a 33.7 b 
0.0 a 37.2 b 
0.0 a 38.1 b 
0.0 a 43.8 b 
0.0 a 39.1 b 

density functional  LSDA  0.0 a 14.8 b 
0.0 a 13.5 b 
0.0 a 9.4 b 
0.0 a 19.7 b 
0.0 a 27.4 b 
0.0 a 14.6 b 
0.0 a 25.3 b 
0.0 a 24.4 b 
0.0 a 28.3 b 
0.0 a 30.0 b 
0.0 a 32.3 b 

BLYP  0.0 a 25.0 b 
0.0 a 10.7 b 
0.0 a 10.7 b 
0.0 a 15.7 b 
0.0 a 13.5 b 
0.0 a 23.6 b 
0.0 a 33.5 b 
0.0 a 20.3 b 
0.0 a 30.4 b 
0.0 a 20.8 b 
0.0 a 29.0 b 
0.0 a 33.4 b 

B1B95  0.0 a 13.3 b 
0.0 a 9.3 b 
0.0 a 9.3 b 
0.0 a 20.6 b 
0.0 a 18.4 b 
0.0 a 28.9 b 
0.0 a 32.5 b 
0.0 a 26.8 b 
0.0 a 36.4 b 
0.0 a 41.2 b 
0.0 a 36.5 b 

B3LYP  0.0 a 19.9 b 
0.0 a 8.2 b 
0.0 a 8.2 b 
0.0 a 20.2 b 
0.0 a 16.7 b 
0.0 a 21.8 b 
0.0 a 32.5 b 
0.0 a 24.6 b 
0.0 a 37.0 b 
0.0 a 41.3 b 
0.0 a 37.2 b 

B3PW91  0.0 a 11.7 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 26.5 b 
0.0 a 23.0 b 
0.0 a 33.6 b 
0.0 a 39.7 b 
0.0 a 26.3 b 
0.0 a 37.4 b 
0.0 a 31.6 b 
0.0 a 37.1 b 
0.0 a 40.1 b 

mPW1PW91  0.0 a 11.8 b 
0.0 a 1.9 b 
0.0 a 1.8 b 
0.0 a 25.9 b 
0.0 a 22.1 b 
0.0 a 32.8 b 
0.0 a 39.0 b 
0.0 a 25.1 b 
0.0 a 36.4 b 
0.0 a 31.0 b 
0.0 a 36.1 b 
0.0 a 39.4 b 

PBEPBE  0.0 a 18.6 b 
0.0 a 6.4 b 
0.0 a 20.8 b 
0.0 a 23.1 b 
0.0 a 33.7 b 
0.0 a 38.9 b 

Moller Plesset perturbation  MP2  0.0 a 18.1 b 
0.0 a 15.4 b 
0.0 a 10.2 b 
0.0 a 18.8 b 
0.0 a 20.8 b 
0.0 a 25.8 b 
0.0 a 25.7 b 

MP2=FULL  0.0 a 18.0 b 
0.0 a 15.8 b 
0.0 a 15.8 b 
0.0 a 15.1 b 
0.0 a 8.9 b 
0.0 a 10.7 b 
0.0 a 7.8 b 
0.0 a 24.8 b 

MP3  0.0 a 19.7 b 

Configuration interaction  CID  0.0 a 8.9 b 
0.0 a 8.9 b 
0.0 a 23.0 b 
0.0 a 18.7 b 
0.0 a 19.7 b 

CISD  0.0 a 9.8 b 
0.0 a 9.8 b 
0.0 a 21.9 b 
0.0 a 18.0 b 
0.0 a 19.2 b 

Coupled Cluster  CCSD  0.0 a 16.0 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 26.7 b 
0.0 a 19.7 b 
0.0 a 32.2 b 
0.0 a 26.1 b 
0.0 a 32.0 b 
0.0 a 32.0 b 
density functional  B3LYP  0.0 a 18.9 b 
0.0 a 15.2 b 

Moller Plesset perturbation  MP2  0.0 a 10.0 b 
0.0 a 5.5 b 
0.0 a 8.8 b 
0.0 a 6.0 b 
0.0 a 13.1 b 
0.0 a 12.8 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.