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

a  CH_{3}OO  2143580  methylperoxy radical  
b  CH_{2}OOH  9000344  CH2OOH 
composite  CBSQ  0.0 a 49.0 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 165.5 b 
0.0 a 90.0 b 
0.0 a 90.0 b 
0.0 a 82.8 b 
0.0 a 76.4 b 
0.0 a 71.4 b 
0.0 a 89.5 b 
0.0 a 73.3 b 
0.0 a 76.5 b 
0.0 a 72.6 b 
0.0 a 75.9 b 
0.0 a 71.3 b 
0.0 a 71.2 b 
0.0 a 70.3 b 

ROHF  0.0 a 80.1 b 
0.0 a 80.1 b 
0.0 a 73.2 b 
0.0 a 73.7 b 
0.0 a 60.8 b 
0.0 a 81.8 b 
0.0 a 73.8 b 
0.0 a 57.5 b 
0.0 a 60.5 b 
0.0 a 52.7 b 
0.0 a 53.5 b 
0.0 a 51.1 b 

density functional  LSDA  0.0 a 130.3 b 

BLYP  0.0 a 132.6 b 

B1B95  0.0 a 78.1 b 

B3LYP  0.0 a 136.6 b 
0.0 a 80.6 b 
0.0 a 69.8 b 
0.0 a 78.7 b 
0.0 a 63.1 b 
0.0 a 67.5 b 
0.0 a 67.1 b 
0.0 a 58.0 b 

B3LYPultrafine  0.0 a 80.6 b 

B3PW91  0.0 a 142.2 b 
0.0 a 80.5 b 
0.0 a 69.4 b 
0.0 a 62.2 b 
0.0 a 79.7 b 
0.0 a 63.5 b 
0.0 a 67.0 b 
0.0 a 67.7 b 
0.0 a 58.8 b 

mPW1PW91  0.0 a 143.2 b 
0.0 a 76.7 b 
0.0 a 77.2 b 
0.0 a 80.9 b 
0.0 a 69.5 b 
0.0 a 62.4 b 
0.0 a 80.3 b 
0.0 a 64.0 b 
0.0 a 67.2 b 
0.0 a 68.0 b 
0.0 a 59.5 b 

PBEPBE  0.0 a 139.8 b 

TPSSh  0.0 a 66.4 b 

Moller Plesset perturbation  MP2  0.0 a 150.9 b 
0.0 a 52.0 b 
0.0 a 43.7 b 
0.0 a 57.4 b 
0.0 a 38.8 b 
0.0 a 40.9 b 
0.0 a 35.5 b 
0.0 a 42.1 b 
0.0 a 30.6 b 
0.0 a 29.4 b 

MP2=FULL  0.0 a 151.1 b 
0.0 a 52.0 b 
0.0 a 43.8 b 
0.0 a 34.8 b 
0.0 a 57.5 b 
0.0 a 38.9 b 
0.0 a 43.1 b 
0.0 a 42.3 b 
0.0 a 31.7 b 

MP3=FULL  0.0 a 61.1 b 
0.0 a 46.8 b 

MP4  0.0 a 67.3 b 
0.0 a 52.0 b 

B2PLYP  0.0 a 56.3 b 

Configuration interaction  CID  0.0 a 67.1 b 
0.0 a 71.0 b 

CISD  0.0 a 71.4 b 
0.0 a 74.5 b 

Quadratic configuration interaction  QCISD  0.0 a 84.0 b 
0.0 a 84.0 b 
0.0 a 78.8 b 
0.0 a 70.8 b 
0.0 a 63.6 b 
0.0 a 81.1 b 
0.0 a 64.1 b 
0.0 a 66.7 b 
0.0 a 66.2 b 

QCISD(T)  0.0 a 74.1 b 

Coupled Cluster  CCD  0.0 a 49.0 b 
0.0 a 60.7 b 
0.0 a 53.5 b 
0.0 a 46.3 b 
0.0 a 65.6 b 
0.0 a 49.6 b 
0.0 a 51.4 b 
0.0 a 51.7 b 

CCSD  0.0 a 73.9 b 

CCSD(T)  0.0 a 73.8 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 87.3 b 
0.0 a 87.4 b 
0.0 a 87.3 b 
0.0 a 85.9 b 
0.0 a 84.2 b 
0.0 a 84.3 b 
density functional  B3LYP  0.0 a 71.2 b 
0.0 a 72.1 b 

Moller Plesset perturbation  MP2  0.0 a 43.6 b 
0.0 a 44.4 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.