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

a  C_{7}H_{7}  3551277  cycloheptatrienyl radical  
b  C_{6}H_{5}CH_{2}  2154565  benzyl radical  0.0 
semiempirical  AM1  0.0 b 

PM6  41.0 a 0.0 b 

composite  G1  0.0 b 
G2MP2  0.0 b 

G2  0.0 b 

G3  0.0 b 

G3B3  0.0 b 

G3MP2  0.0 b 

G4  0.0 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

ROHF  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

density functional  LSDA  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

BLYP  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

B1B95  0.0 b 

B3LYP  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

B3PW91  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

mPW1PW91  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

PBEPBE  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

Moller Plesset perturbation  MP2  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

MP2=FULL  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

Configuration interaction  CID  0.0 b 
0.0 b 

CISD  0.0 b 
0.0 b 

Quadratic configuration interaction  QCISD  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

Coupled Cluster  CCD  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
density functional  B1B95  0.0 b 
0.0 b 

B3LYP  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

Moller Plesset perturbation  MP2  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 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.