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

a  C_{3}H_{5}Cl  16136848  1chloro1propene(Z)  0.0  
b  C_{3}H_{5}Cl  16136859  1chloro1propene(E)  3.0  
c  C_{3}H_{5}Cl  107051  1Propene, 3chloro  9.4 
semiempirical  AM1  0.0 a 2.0 b 9.7 c 

PM3  0.0 a 1.9 b 13.4 c 

PM6  0.0 a 169.4 b 16.3 c 

composite  G1  0.0 a 0.0 b 13.6 c 
G2MP2  0.0 a 0.3 b 14.6 c 

G2  0.0 a 0.1 b 14.1 c 

G3  0.0 a 0.5 b 14.9 c 

G3B3  0.0 a 1.6 b 11.7 c 

G3MP2  0.0 a 0.9 b 15.0 c 

G4  0.0 a 1.6 b 12.0 c 

CBSQ  0.0 a 0.6 b 11.8 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 0.4 b 15.0 c 
0.0 a 0.5 b 6.7 c 
0.0 a 0.2 b 5.4 c 
0.0 a 0.4 b 4.4 c 
0.0 a 0.6 b 5.0 c 
0.0 a 0.6 b 0.9 c 
0.0 a 0.5 b 0.6 c 
0.0 a 1.1 b 4.9 c 
0.0 a 0.4 b 2.3 c 
0.0 a 0.2 b 3.8 c 
0.0 a 0.4 b 2.4 c 
0.0 a 0.2 b 1.0 c 
0.0 a 0.3 b 1.7 c 

density functional  LSDA  0.0 a 4.1 b 25.2 c 
0.0 a 7.2 b 12.1 c 
0.0 a 5.5 b 23.0 c 
0.0 a 5.0 b 13.9 c 
0.0 a 3.8 b 23.3 c 
0.0 a 4.1 b 23.6 c 
0.0 a 4.3 b 21.2 c 
0.0 a 3.9 b 19.6 c 
0.0 a 4.3 b 19.7 c 
0.0 a 3.9 b 24.1 c 
0.0 a 5.0 b 24.2 c 
0.0 a 4.7 b 22.7 c 
0.0 a 4.7 b 20.0 c 

BLYP  0.0 a 0.9 b 17.0 c 
0.0 a 2.1 b 0.8 c 
0.0 a 1.1 b 10.3 c 
0.0 a 1.2 b 1.1 c 
0.0 a 0.3 b 11.4 c 
0.0 a 0.6 b 11.6 c 
0.0 a 0.8 b 9.0 c 
0.0 a 0.5 b 8.4 c 
0.0 a 0.7 b 8.3 c 
0.0 a 0.2 b 12.1 c 
0.0 a 1.2 b 12.4 c 
0.0 a 1.0 b 10.8 c 

B1B95  0.0 a 1.0 b 19.0 c 
0.0 a 3.9 b 4.0 c 
0.0 a 2.8 b 15.0 c 
0.0 a 2.3 b 6.2 c 
0.0 a 1.5 b 15.9 c 
0.0 a 1.8 b 13.7 c 
0.0 a 1.4 b 12.5 c 
0.0 a 1.6 b 12.4 c 
0.0 a 1.1 b 16.3 c 
0.0 a 2.2 b 16.2 c 
0.0 a 2.0 b 14.7 c 
0.0 a 2.1 b 12.3 c 

B3LYP  0.0 a 1.0 b 17.2 c 
0.0 a 2.2 b 0.3 c 
0.0 a 1.2 b 11.0 c 
0.0 a 1.4 b 1.9 c 
0.0 a 0.5 b 11.7 c 
0.0 a 0.7 b 11.9 c 
0.0 a 1.0 b 9.3 c 
0.0 a 0.7 b 8.6 c 
0.0 a 0.9 b 8.4 c 
0.0 a 0.3 b 12.2 c 
0.0 a 1.3 b 12.2 c 
0.0 a 1.1 b 10.8 c 
0.0 a 1.2 b 8.2 c 
0.0 a 1.2 b 9.7 c 

B3LYPultrafine  0.0 a 0.5 b 11.7 c 

B3PW91  0.0 a 0.6 b 18.2 c 
0.0 a 2.6 b 2.2 c 
0.0 a 1.6 b 13.5 c 
0.0 a 1.6 b 4.9 c 
0.0 a 0.7 b 14.6 c 
0.0 a 1.0 b 14.9 c 
0.0 a 1.4 b 12.8 c 
0.0 a 1.0 b 11.6 c 
0.0 a 1.2 b 11.6 c 
0.0 a 0.6 b 15.2 c 
0.0 a 1.6 b 15.0 c 
0.0 a 1.4 b 13.9 c 

mPW1PW91  0.0 a 0.9 b 18.6 c 
0.0 a 2.9 b 2.5 c 
0.0 a 2.0 b 13.8 c 
0.0 a 1.9 b 5.1 c 
0.0 a 1.0 b 14.7 c 
0.0 a 1.2 b 15.0 c 
0.0 a 1.6 b 12.7 c 
0.0 a 1.1 b 11.6 c 
0.0 a 1.4 b 11.6 c 
0.0 a 0.9 b 15.3 c 
0.0 a 1.8 b 15.0 c 
0.0 a 1.6 b 14.0 c 

PBEPBE  0.0 a 1.5 b 20.1 c 
0.0 a 3.5 b 4.2 c 
0.0 a 2.4 b 15.3 c 
0.0 a 2.3 b 6.7 c 
0.0 a 1.4 b 16.8 c 
0.0 a 1.7 b 17.0 c 
0.0 a 1.9 b 14.7 c 
0.0 a 1.6 b 13.7 c 
0.0 a 1.8 b 13.7 c 
0.0 a 1.3 b 17.5 c 
0.0 a 2.2 b 17.6 c 
0.0 a 2.0 b 16.3 c 
0.0 a 2.1 b 15.1 c 

Moller Plesset perturbation  MP2  0.0 a 0.3 b 15.2 c 
0.0 a 1.5 b 0.6 c 
0.0 a 1.4 b 10.5 c 
0.0 a 0.9 b 1.9 c 
0.0 a 0.6 b 12.7 c 
0.0 a 0.6 b 9.4 c 
0.0 a 0.4 b 8.7 c 
0.0 a 1.3 b 13.1 c 
0.0 a 1.2 b 12.7 c 
0.0 a 2.3 b 6.9 c 

MP2=FULL  0.0 a 0.3 b 15.2 c 
0.0 a 1.6 b 0.7 c 
0.0 a 1.4 b 10.6 c 
0.0 a 0.9 b 2.0 c 
0.0 a 0.7 b 13.1 c 
0.0 a 1.0 b 9.7 c 
0.0 a 0.7 b 9.8 c 
0.0 a 0.5 b 9.1 c 
0.0 a 1.5 b 14.1 c 
0.0 a 1.2 b 13.1 c 

MP4  0.0 a 1.7 b 0.1 c 
0.0 a 0.5 b 12.0 c 
NC 

Configuration interaction  CID  0.0 a 1.2 b 1.2 c 
0.0 a 0.7 b 8.5 c 
0.0 a 0.8 b 0.5 c 
0.0 a 0.0 b 9.9 c 
0.0 a 0.0 b 6.3 c 

CISD  0.0 a 1.3 b 1.3 c 
0.0 a 0.8 b 8.5 c 
0.0 a 0.8 b 0.3 c 
0.0 a 0.0 b 9.9 c 
0.0 a 0.1 b 6.3 c 

Quadratic configuration interaction  QCISD  0.0 a 1.3 b 1.3 c 
0.0 a 0.9 b 8.2 c 
0.0 a 0.8 b 0.2 c 
0.0 a 0.3 b 10.6 c 
0.0 a 0.3 b 10.4 c 
0.0 a 0.4 b 7.1 c 
0.0 a 0.2 b 7.2 c 
0.0 a 0.1 b 6.4 c 
0.0 a 0.5 b 10.0 c 

QCISD(T)  0.0 a 0.4 b 11.1 c 

Coupled Cluster  CCD  0.0 a 1.1 b 1.0 c 
0.0 a 0.8 b 8.1 c 
0.0 a 0.6 b 0.7 c 
0.0 a 0.1 b 10.3 c 
0.0 a 0.1 b 10.2 c 
0.0 a 0.3 b 6.9 c 
0.0 a 0.1 b 6.9 c 
0.0 a 0.3 b 6.2 c 
0.0 a 0.4 b 9.8 c 

CCSD  0.0 a 0.2 b 10.4 c 

CCSD(T)  0.0 a 0.3 b 11.1 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 1.5 b 9.7 c 
0.0 a 2.1 b 1.2 c 
0.0 a 0.6 b 8.4 c 
0.0 a 0.1 b 0.4 c 
0.0 a 1.5 b 8.7 c 
0.0 a 1.8 b 8.6 c 
density functional  B1B95  0.0 a 0.1 b 3.1 c 
0.0 a 0.5 b 12.2 c 

B3LYP  0.0 a 0.2 b 3.1 c 
0.0 a 0.8 b 6.3 c 
0.0 a 1.6 b 1.0 c 
0.0 a 1.0 b 8.1 c 
0.0 a 2.5 b 0.2 c 
0.0 a 2.7 b 0.1 c 

Moller Plesset perturbation  MP2  0.0 a 1.2 b 3.7 c 
0.0 a 0.6 b 7.0 c 
0.0 a 0.4 b 3.9 c 
0.0 a 0.9 b 6.9 c 
0.0 a 2.1 b 1.4 c 
0.0 a 2.0 b 3.5 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 0.8 b 14.8 c 
0.0 a 0.9 b 15.0 c 

MP2FC// B3LYP/631G*  0.0 a 2.0 b 
0.0 a 1.2 b 13.5 c 
0.0 a 2.1 b 12.3 c 

MP2FC// MP2FC/631G*  0.0 a 1.8 b 12.2 c 
0.0 a 1.8 b 7.2 c 

MP4// HF/631G*  0.0 a 0.5 b 13.5 c 
0.0 a 0.6 b 13.6 c 

MP4// B3LYP/631G*  0.0 a 0.9 b 12.5 c 
0.0 a 1.8 b 10.7 c 

MP4// MP2/631G*  0.0 a 1.4 b 10.8 c 

Coupled Cluster  CCSD// B3LYP/631G*  0.0 a 1.1 b 

CCSD(T)// B3LYP/631G*  0.0 a 1.4 b 

CCSD(T)//B3LYP/631G(2df,p)  NC 

CCSD// MP2FC/631G*  0.0 a 0.8 b 4.4 c 

CCSD(T)// MP2FC/631G*  0.0 a 1.1 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.