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

a  CHClCHCl  156592  Ethene, 1,2dichloro, (Z)  0.0  
b  CHClCHCl  156605  Ethene, 1,2dichloro, (E)  2.5  
c  CH_{2}CCl_{2}  75354  Ethene, 1,1dichloro  5.4 
semiempirical  AM1  0.0 a 0.5 b 13.7 c 

PM3  0.0 a 2.4 b 4.3 c 

PM6  0.0 a 9.8 b 10.1 c 

MNDOd  0.0 a 5.4 b 1.5 c 

composite  G1  0.0 a 1.5 b 3.8 c 
G2MP2  0.0 a 0.4 b 2.8 c 

G2  0.0 a 0.6 b 3.0 c 

G3  0.0 a 0.3 b 3.8 c 

G3B3  0.0 a 1.5 b 0.5 c 

G3MP2  0.0 a 0.1 b 3.5 c 

G4  0.0 a 1.8 b 1.0 c 

CBSQ  0.0 a 1.4 b 1.4 c 

molecular mechanics  MM3  0.0 a 0.0 b 6.6 c 
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 4.0 b 3.2 c 
0.0 a 5.0 b 7.9 c 
0.0 a 1.1 b 9.6 c 
0.0 a 3.0 b 10.4 c 
0.0 a 1.2 b 8.8 c 
0.0 a 1.3 b 8.4 c 
0.0 a 1.4 b 8.4 c 
0.0 a 2.1 b 7.4 c 
0.0 a 0.6 b 6.9 c 
0.0 a 1.8 b 8.5 c 
0.0 a 1.4 b 7.5 c 
0.0 a 1.9 b 7.3 c 
0.0 a 1.0 b 7.8 c 

density functional  LSDA  0.0 a 1.0 b 0.2 c 
0.0 a 2.8 b 4.3 c 
0.0 a 5.7 b 8.7 c 
0.0 a 3.0 b 5.6 c 
0.0 a 4.2 b 6.6 c 
0.0 a 4.4 b 6.1 c 
0.0 a 4.8 b 5.4 c 
0.0 a 4.7 b 4.9 c 
0.0 a 4.8 b 4.3 c 
0.0 a 3.6 b 3.7 c 
0.0 a 4.0 b 4.1 c 
0.0 a 4.6 b 4.1 c 
0.0 a 4.3 b 2.9 c 

BLYP  0.0 a 3.0 b 1.5 c 
0.0 a 3.8 b 4.3 c 
0.0 a 0.3 b 7.3 c 
0.0 a 2.2 b 5.9 c 
0.0 a 0.0 b 6.1 c 
0.0 a 0.1 b 5.8 c 
0.0 a 0.6 b 5.3 c 
0.0 a 0.1 b 5.3 c 
0.0 a 0.1 b 5.0 c 
0.0 a 0.8 b 3.3 c 
0.0 a 0.2 b 4.0 c 
0.0 a 0.1 b 4.2 c 
0.0 a 0.0 b 3.3 c 

B1B95  0.0 a 2.7 b 1.0 c 
0.0 a 0.5 b 5.7 c 
0.0 a 2.8 b 9.2 c 
0.0 a 0.2 b 7.2 c 
0.0 a 1.8 b 7.8 c 
0.0 a 1.9 b 7.3 c 
0.0 a 2.4 b 6.7 c 
0.0 a 1.8 b 6.5 c 
0.0 a 1.8 b 6.1 c 
0.0 a 1.0 b 5.3 c 
0.0 a 1.7 b 6.0 c 
0.0 a 1.7 b 5.6 c 
0.0 a 1.7 b 5.1 c 

B3LYP  0.0 a 3.0 b 0.2 c 
0.0 a 3.0 b 5.4 c 
0.0 a 0.8 b 8.4 c 
0.0 a 1.6 b 7.3 c 
0.0 a 0.3 b 7.1 c 
0.0 a 0.4 b 6.8 c 
0.0 a 0.9 b 6.3 c 
0.0 a 0.5 b 6.2 c 
0.0 a 0.5 b 5.8 c 
0.0 a 0.5 b 4.4 c 
0.0 a 1.2 b 4.9 c 
0.0 a 0.4 b 5.1 c 
0.0 a 0.2 b 4.3 c 
0.0 a 0.7 b 5.4 c 

B3LYPultrafine  0.0 a 0.3 b 7.1 c 

B3PW91  0.0 a 3.0 b 0.6 c 
0.0 a 2.0 b 4.8 c 
0.0 a 1.6 b 8.4 c 
0.0 a 0.7 b 6.8 c 
0.0 a 1.0 b 7.2 c 
0.0 a 1.1 b 6.8 c 
0.0 a 1.6 b 6.3 c 
0.0 a 1.2 b 6.0 c 
0.0 a 1.2 b 5.6 c 
0.0 a 0.2 b 4.9 c 
0.0 a 0.8 b 5.4 c 
0.0 a 1.0 b 5.2 c 
0.0 a 0.7 b 4.4 c 

mPW1PW91  0.0 a 2.8 b 1.0 c 
0.0 a 1.5 b 5.0 c 
0.0 a 2.0 b 8.7 c 
0.0 a 0.3 b 7.1 c 
0.0 a 1.3 b 7.3 c 
0.0 a 1.4 b 6.9 c 
0.0 a 1.9 b 6.4 c 
0.0 a 1.4 b 6.2 c 
0.0 a 1.4 b 5.7 c 
0.0 a 0.4 b 5.1 c 
0.0 a 1.1 b 5.6 c 
0.0 a 1.2 b 5.3 c 
0.0 a 1.0 b 4.6 c 

PBEPBE  0.0 a 2.2 b 0.7 c 
0.0 a 1.3 b 3.6 c 
0.0 a 2.3 b 7.7 c 
0.0 a 0.0 b 5.6 c 
0.0 a 1.7 b 6.5 c 
0.0 a 1.8 b 6.1 c 
0.0 a 2.4 b 5.4 c 
0.0 a 1.9 b 5.4 c 
0.0 a 1.9 b 4.9 c 
0.0 a 0.9 b 3.9 c 
0.0 a 2.5 b 4.1 c 
0.0 a 1.5 b 4.3 c 
0.0 a 1.7 b 4.2 c 
0.0 a 1.6 b 3.5 c 
0.0 a 2.1 b 4.5 c 

Moller Plesset perturbation  MP2  0.0 a 2.2 b 0.2 c 
0.0 a 2.2 b 5.0 c 
0.0 a 1.6 b 7.1 c 
0.0 a 0.5 b 6.5 c 
0.0 a 2.0 b 4.3 c 
0.0 a 1.7 b 2.7 c 
0.0 a 1.7 b 3.0 c 
0.0 a 1.8 b 2.5 c 
0.0 a 1.1 b 2.8 c 
b 
0.0 a 2.1 b 1.1 c 

MP2=FULL  0.0 a 2.2 b 4.9 c 
b 
0.0 a 2.1 b 4.0 c 
0.0 a 2.3 b 3.0 c 
0.0 a 1.9 b 2.4 c 
0.0 a 1.8 b 2.8 c 
0.0 a 1.1 b 2.7 c 

MP3  0.0 a 0.4 b 6.8 c 

MP4  0.0 a 1.1 b 4.4 c 

Configuration interaction  CID  0.0 a 0.1 b 6.8 c 

CISD  0.0 a 0.2 b 6.8 c 

Quadratic configuration interaction  QCISD  0.0 a 3.3 b 5.2 c 
0.0 a 0.5 b 5.5 c 
0.0 a 0.8 b 5.1 c 
0.0 a 0.9 b 4.2 c 
0.0 a 0.5 b 4.0 c 
0.0 a 0.3 b 4.3 c 

Coupled Cluster  CCD  0.0 a 0.3 b 5.7 c 

CCSD(T)  0.0 a 0.7 b 4.9 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 4.4 b 10.3 c 
0.0 a 2.8 b 9.5 c 
0.0 a 2.7 b 10.6 c 
0.0 a 1.5 b 8.6 c 
0.0 a 3.0 b 12.5 c 
0.0 a 2.8 b 11.5 c 
density functional  B1B95  0.0 a 1.4 b 5.6 c 
0.0 a 0.0 b 6.6 c 

B3LYP  0.0 a 3.4 b 5.7 c 
0.0 a 1.6 b 6.2 c 
0.0 a 1.9 b 5.9 c 
0.0 a 0.3 b 5.7 c 
0.0 a 1.3 b 6.4 c 
0.0 a 1.3 b 6.2 c 

Moller Plesset perturbation  MP2  0.0 a 1.8 b 1.7 c 
0.0 a 0.1 b 2.3 c 
0.0 a 1.1 b 2.4 c 
0.0 a 0.5 b 2.5 c 
0.0 a 0.4 b 4.2 c 
0.0 a 0.6 b 3.2 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 1.4 b 2.6 c 
0.0 a 0.9 b 1.2 c 
0.0 a 0.4 b 1.5 c 
0.0 a 1.2 b 5.1 c 
MP2FC// B3LYP/631G*  0.0 a 3.5 b 1.4 c 
0.0 a 1.1 b 2.4 c 
0.0 a 2.5 b 2.3 c 
0.0 a 1.7 b 0.3 c 

MP2FC// MP2FC/631G*  0.0 a 90.9 b 0.8 c 
0.0 a 89.4 b 0.6 c 
0.0 a 90.1 b 1.4 c 

MP4// HF/631G*  0.0 a 0.6 b 2.8 c 
0.0 a 2.1 b 0.3 c 
0.0 a 0.4 b 1.6 c 

MP4// B3LYP/631G*  0.0 a 0.4 b 2.1 c 
0.0 a 1.6 b 1.9 c 

MP4// MP2/631G*  0.0 a 90.3 b 0.2 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 2.4 b 0.5 c 
0.0 a 1.4 b 0.6 c 

CCSD(T)// HF/631G*  0.0 a 2.2 b 0.3 c 
0.0 a 1.0 b 0.3 c 

CCSD// B3LYP/631G*  0.0 a 1.7 b 3.2 c 
0.0 a 0.4 b 4.0 c 

CCSD(T)// B3LYP/631G*  0.0 a 2.0 b 2.3 c 
0.0 a 0.2 b 3.1 c 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 1.1 b 3.5 c 

CCSD// MP2FC/631G*  0.0 a 92.5 b 2.2 c 
0.0 a 91.3 b 2.3 c 
0.0 a 92.1 b 0.0 c 

CCSD(T)// MP2FC/631G*  0.0 a 92.3 b 1.5 c 
0.0 a 91.0 b 1.4 c 
0.0 a 91.8 b 1.0 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.