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

a  CH_{3}CCl_{2}CH_{3}  594207  Propane, 2,2dichloro  0.0  
b  CH_{2}ClCHClCH_{3}  78875  Propane, 1,2dichloro  13.9 
semiempirical  AM1  0.0 a 18.7 b 

PM3  0.0 a 17.6 b 

PM6  0.0 a 25.0 b 

MNDOd  0.0 a 2.3 b 

composite  G3  0.0 a 19.7 b 
G3B3  0.0 a 11.2 b 

G3MP2  0.0 a 18.8 b 

G4  0.0 a 10.9 b 

CBSQ  0.0 a 14.4 b 

molecular mechanics  MM3  0.0 a 3.7 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 2.3 b 
0.0 a 9.5 b 
0.0 a 6.0 b 
0.0 a 13.2 b 
0.0 a 8.1 b 
0.0 a 8.4 b 
0.0 a 8.0 b 
0.0 a 7.7 b 
0.0 a 6.0 b 
0.0 a 6.3 b 
0.0 a 8.2 b 
0.0 a 7.3 b 
0.0 a 8.2 b 

density functional  LSDA  0.0 a 7.5 b 
0.0 a 10.4 b 
0.0 a 8.2 b 
0.0 a 7.5 b 
0.0 a 6.5 b 
0.0 a 7.0 b 
0.0 a 7.8 b 
0.0 a 8.9 b 
0.0 a 9.8 b 
0.0 a 8.1 b 
0.0 a 8.9 b 
0.0 a 7.5 b 
0.0 a 8.3 b 

BLYP  0.0 a 6.8 b 
0.0 a 0.3 b 
0.0 a 0.6 b 
0.0 a 2.2 b 
0.0 a 0.7 b 
0.0 a 0.2 b 
0.0 a 0.1 b 
0.0 a 0.3 b 
0.0 a 0.5 b 
0.0 a 0.7 b 
0.0 a 1.4 b 
0.0 a 0.1 b 

B1B95  0.0 a 3.6 b 
0.0 a 3.0 b 
0.0 a 2.3 b 
0.0 a 0.7 b 
0.0 a 0.6 b 
0.0 a 0.2 b 
0.0 a 0.5 b 
0.0 a 1.0 b 
0.0 a 1.8 b 
0.0 a 0.5 b 
0.0 a 2.3 b 
0.0 a 0.1 b 
0.0 a 1.2 b 

B3LYP  0.0 a 4.2 b 
0.0 a 0.7 b 
0.0 a 0.1 b 
0.0 a 3.4 b 
0.0 a 1.8 b 
0.0 a 1.3 b 
0.0 a 1.1 b 
0.0 a 1.2 b 
0.0 a 0.4 b 
0.0 a 0.6 b 
0.0 a 0.3 b 
0.0 a 0.5 b 
b 
0.0 a 0.6 b 

B3LYPultrafine  0.0 a 1.8 b 

B3PW91  0.0 a 3.9 b 
0.0 a 2.2 b 
0.0 a 1.7 b 
0.0 a 1.2 b 
0.0 a 0.6 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.6 b 
0.0 a 1.4 b 
0.0 a 0.2 b 
0.0 a 2.1 b 
0.0 a 0.3 b 
0.0 a 0.8 b 

mPW1PW91  0.0 a 3.6 b 
0.0 a 2.6 b 
0.0 a 1.8 b 
0.0 a 1.2 b 
0.0 a 0.5 b 
0.0 a 0.1 b 
0.0 a 0.3 b 
0.0 a 0.7 b 
0.0 a 1.5 b 
0.0 a 0.2 b 
0.0 a 2.4 b 
0.0 a 0.2 b 
0.0 a 1.1 b 

PBEPBE  0.0 a 7.0 b 
0.0 a 4.9 b 
0.0 a 4.1 b 
0.0 a 2.0 b 
0.0 a 2.0 b 
0.0 a 2.5 b 
0.0 a 2.9 b 
0.0 a 3.1 b 
0.0 a 4.0 b 
0.0 a 2.8 b 
0.0 a 4.0 b 
0.0 a 4.6 b 
0.0 a  0.0 a 3.4 b 

PBEPBEultrafine  0.0 a  
Moller Plesset perturbation  MP2  0.0 a 5.8 b 
0.0 a 3.4 b 
0.0 a 6.6 b 
0.0 a 1.7 b 
0.0 a 7.7 b 
0.0 a 10.1 b 
0.0 a 8.9 b 
0.0 a 8.4 b 
0.0 a 9.5 b 

MP2=FULL  b 
0.0 a 8.3 b 
0.0 a 10.9 b 
0.0 a 10.6 b 
0.0 a 9.3 b 

MP3  0.0 a 1.7 b 

Configuration interaction  CID  0.0 a 0.5 b 

CISD  0.0 a 0.3 b 

Quadratic configuration interaction  QCISD  NC 
NC 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 14.9 b 
0.0 a 9.8 b 
0.0 a 15.4 b 
0.0 a 9.1 b 
0.0 a 15.8 b 
0.0 a 14.3 b 
density functional  B1B95  0.0 a 0.8 b 
0.0 a 0.2 b 

B3LYP  0.0 a 4.9 b 
0.0 a 2.8 b 
0.0 a 4.5 b 
0.0 a 2.0 b 
0.0 a 3.4 b 
0.0 a 3.0 b 

Moller Plesset perturbation  MP2  0.0 a 3.1 b 
0.0 a 7.6 b 
0.0 a 3.9 b 
0.0 a 10.7 b 
0.0 a 4.1 b 
0.0 a 5.6 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 18.6 b 
0.0 a 22.8 b 

MP2FC// B3LYP/631G*  0.0 a 10.2 b 

MP2FC// MP2FC/631G*  0.0 a 219.4 b 
0.0 a 221.4 b 
0.0 a  0.0 a 219.8 b 

MP4// HF/631G*  0.0 a 14.3 b 

MP4// MP2/631G*  0.0 a 224.3 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 12.6 b 
0.0 a  
CCSD(T)// HF/631G*  0.0 a 14.7 b 
0.0 a  
CCSD(T)//B3LYP/631G(2df,p)  0.0 a 3.3 b 

CCSD// MP2FC/631G*  0.0 a 225.8 b 
0.0 a  0.0 a  
CCSD(T)// MP2FC/631G*  0.0 a 223.3 b 
0.0 a 
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.