IV.A.4. (XIV.F.) 
Relative enthalpies of isomers  Comparison of 298.15K enthalpies (kJ mol^{1})
Isomers of C_{7}H_{7}
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 

PM3  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  631G  631G*  6311G*  ccpV(T+d)Z  

hartree fock  HF  0.0 b 

ROHF  0.0 b 

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

B3LYP  0.0 b 

B3PW91  0.0 b 

mPW1PW91  0.0 b 

PBEPBE  0.0 b 

STO3G  631G  631G*  6311G*  ccpV(T+d)Z  
Moller Plesset perturbation  MP2  0.0 b 

MP2=FULL  0.0 b 

STO3G  631G  631G*  6311G*  ccpV(T+d)Z 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

density functional  B1B95  0.0 b 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
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.