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

a  C_{6}H_{6}O  24599573  2,4Cyclohexadienone  
b  C_{6}H_{5}OH  108952  phenol  0.0  
c  C_{6}H_{6}O  5664335  2,5Cyclohexadienone  46.4 
semiempirical  AM1  0.0 b 

PM3  0.0 b 

PM6  40.6 a 0.0 b 51.9 c 

MNDOd  0.0 b 

composite  G1  0.0 b 
G2MP2  0.0 b 

G2  0.0 b 

G3  0.0 b 

G3B3  72.6 a 0.0 b 66.9 c 

G3MP2  219.8 a 0.0 b 224.7 c 

G4  72.3 a 0.0 b 67.5 c 

CBSQ  0.0 b 

molecular mechanics  MM3  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 
87.8 a 0.0 b 80.3 c 
0.0 b 
0.0 b 
0.0 b 
65.6 a 0.0 b 57.8 c 
0.0 b 
0.0 b 
0.0 b 
63.9 a 0.0 b 54.0 c 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

density functional  LSDA  97.0 a 0.0 b 101.4 c 
74.6 a 0.0 b 71.0 c 
74.6 a 0.0 b 71.0 c 
77.7 a 0.0 b 76.0 c 
74.4 a 0.0 b 71.9 c 
84.8 a 0.0 b 82.5 c 
85.0 a 0.0 b 83.0 c 
70.9 a 0.0 b 67.9 c 
86.6 a 0.0 b 84.1 c 
90.2 a 0.0 b 86.6 c 
87.5 a 0.0 b 84.4 c 
92.6 a 0.0 b 89.3 c 
90.4 a 0.0 b 87.2 c 
92.6 a 0.0 b 89.3 c 

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 
0.0 b 

B1B95  0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
78.1 a 0.0 b 74.8 c 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

B3LYP  0.0 b 
67.3 a 0.0 b 62.7 c 
0.0 b 
0.0 b 
60.1 a 0.0 b 56.2 c 
0.0 b 
72.4 a 0.0 b 69.0 c 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 
0.0 b 

B3LYPultrafine  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 
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 
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 
0.0 b 
0.0 b 

PBEPBEultrafine  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 

MP2=FULL  0.0 b 

MP3  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  77.6 a 0.0 b 76.2 c 
63.5 a 0.0 b 61.2 c 

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 
augccpVDZ  

Moller Plesset perturbation  MP2FC// MP2FC/631G*  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.