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

a  C_{3}H_{7}  2025550  Isopropyl radical  0.0  
b  C_{3}H_{7}  2143615  nPropyl radical  10.9 
semiempirical  AM1  36.5 b 

PM3  0.0 a 29.6 b 

PM6  0.0 a 30.5 b 

composite  G3  0.0 a 10.9 b 
G3B3  0.0 a 11.6 b 

G3MP2  0.0 a 9.1 b 

G4  0.0 a 12.8 b 

CBSQ  0.0 a 13.0 b 

molecular mechanics  MM3  0.0 a 0.0 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 15.5 b 
0.0 a 8.5 b 
0.0 a 8.5 b 
0.0 a 11.9 b 
0.0 a 10.7 b 
0.0 a 10.0 b 
0.0 a 9.7 b 
0.0 a 11.5 b 
0.0 a 9.5 b 
0.0 a 10.3 b 
0.0 a 9.5 b 
0.0 a 9.6 b 
0.0 a 9.2 b 
0.0 a 9.5 b 
0.0 a 9.5 b 

ROHF  0.0 a  0.0 a 11.6 b 
0.0 a 11.6 b 
0.0 a 10.6 b 
0.0 a 11.0 b 
0.0 a 11.4 b 
0.0 a 10.8 b 
0.0 a 10.8 b 

density functional  LSDA  0.0 a 24.9 b 
0.0 a 21.0 b 
0.0 a 21.0 b 
0.0 a 23.4 b 
0.0 a 23.0 b 
0.0 a 23.0 b 
0.0 a 21.6 b 
0.0 a 22.0 b 
0.0 a 22.0 b 
0.0 a 22.6 b 
0.0 a 22.5 b 
0.0 a 22.0 b 
0.0 a 20.7 b 
0.0 a 22.0 b 

BLYP  0.0 a 20.9 b 
0.0 a 17.0 b 
0.0 a 17.0 b 
0.0 a 19.5 b 
0.0 a 19.0 b 
0.0 a 19.0 b 
0.0 a 17.7 b 
0.0 a 18.4 b 
0.0 a 18.3 b 
0.0 a 20.1 b 
0.0 a 18.4 b 
0.0 a 18.4 b 
0.0 a 16.6 b 
0.0 a 18.4 b 

B1B95  0.0 a 21.5 b 
0.0 a 15.7 b 
0.0 a 15.7 b 
0.0 a 18.8 b 
0.0 a 18.4 b 
0.0 a 18.6 b 
0.0 a 17.2 b 
0.0 a 17.8 b 
0.0 a 17.6 b 
0.0 a 18.2 b 
0.0 a 18.4 b 
0.0 a 17.2 b 
0.0 a 16.2 b 
0.0 a 17.2 b 

B3LYP  0.0 a 19.9 b 
0.0 a 16.1 b 
0.0 a 15.4 b 
0.0 a 18.2 b 
0.0 a 17.6 b 
0.0 a 18.3 b 
0.0 a 17.1 b 
0.0 a 17.6 b 
0.0 a 16.8 b 
0.0 a 18.9 b 
0.0 a 18.8 b 
0.0 a 17.8 b 
0.0 a 17.6 b 
0.0 a 15.3 b 
0.0 a 16.7 b 
0.0 a 17.6 b 

B3LYPultrafine  0.0 a 17.6 b 

B3PW91  0.0 a 20.6 b 
0.0 a  0.0 a 15.8 b 
0.0 a 19.0 b 
0.0 a 18.4 b 
0.0 a 18.5 b 
0.0 a 17.3 b 
NC 
0.0 a 16.9 b 
0.0 a 19.2 b 
0.0 a 18.1 b 
0.0 a 19.2 b 
0.0 a 15.7 b 
0.0 a 19.2 b 

mPW1PW91  0.0 a 20.2 b 
0.0 a 15.2 b 
0.0 a 14.5 b 
0.0 a 17.8 b 
0.0 a 17.9 b 
0.0 a 17.9 b 
0.0 a 16.8 b 
0.0 a 17.1 b 
0.0 a 16.4 b 
0.0 a 18.7 b 
0.0 a 17.7 b 
0.0 a 16.5 b 
0.0 a 15.2 b 
0.0 a 16.5 b 

PBEPBE  0.0 a 22.0 b 
0.0 a 17.0 b 
0.0 a 17.0 b 
0.0 a 21.9 b 
0.0 a 21.2 b 
0.0 a 21.6 b 
0.0 a 20.4 b 
0.0 a 20.6 b 
0.0 a 19.0 b 
0.0 a 21.3 b 
0.0 a 18.7 b 
0.0 a 19.3 b 
0.0 a 18.9 b 
0.0 a 17.6 b 
0.0 a 18.7 b 
0.0 a 18.9 b 

PBEPBEultrafine  b 

Moller Plesset perturbation  MP2  0.0 a 14.6 b 
0.0 a 8.8 b 
0.0 a 8.8 b 
0.0 a 11.6 b 
0.0 a 11.3 b 
0.0 a 11.0 b 
0.0 a 10.1 b 
0.0 a 12.7 b 
0.0 a 10.6 b 
0.0 a 10.4 b 
0.0 a 9.0 b 
0.0 a 10.4 b 

MP2=FULL  0.0 a 9.3 b 
NC 
NC 
0.0 a 12.1 b 
0.0 a 12.0 b 
0.0 a 10.4 b 
0.0 a 11.7 b 
0.0 a 10.2 b 
0.0 a 10.7 b 
NC 
NC 

MP3  0.0 a 12.6 b 

MP4  NC 
0.0 a 13.0 b 

Configuration interaction  CID  NC 
0.0 a 12.4 b 
NC 

CISD  b 
0.0 a 12.3 b 

Quadratic configuration interaction  QCISD  0.0 a 10.0 b 
0.0 a 13.5 b 
0.0 a  0.0 a 11.0 b 
0.0 a 12.6 b 
0.0 a  
QCISD(T)  0.0 a 15.6 b 

Coupled Cluster  CCD  NC 
NC 
NC 
0.0 a 12.3 b 
NC 
NC 
NC 
0.0 a 223.4 b 

CCSD  0.0 a  
CCSD(T)  0.0 a 14.3 b 
0.0 a 13.2 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 8.8 b 
0.0 a 7.6 b 
0.0 a 10.2 b 
0.0 a 9.2 b 
0.0 a 10.0 b 
0.0 a 10.0 b 
density functional  B1B95  0.0 a 15.1 b 
0.0 a 14.6 b 

B3LYP  0.0 a 14.5 b 
0.0 a 13.7 b 
0.0 a 15.8 b 
0.0 a 15.1 b 
0.0 a 15.8 b 
0.0 a 15.8 b 

Moller Plesset perturbation  MP2  0.0 a 7.2 b 
0.0 a 8.0 b 
0.0 a 8.9 b 
0.0 a 9.6 b 
0.0 a 8.1 b 
0.0 a 8.1 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 10.0 b 
0.0 a 9.1 b 
0.0 a 9.8 b 
0.0 a 7.2 b 
0.0 a 8.4 b 
0.0 a 9.8 b 
MP2FC// B3LYP/631G*  0.0 a 11.6 b 
0.0 a 11.6 b 
0.0 a 11.5 b 
0.0 a 9.6 b 
0.0 a 11.2 b 
0.0 a 11.5 b 

MP2FC// MP2FC/631G*  0.0 a 229.3 b 
0.0 a 229.6 b 
0.0 a 231.2 b 
0.0 a 229.6 b 

MP4// HF/631G*  0.0 a 9.7 b 
0.0 a 9.7 b 
0.0 a 9.2 b 
0.0 a 9.2 b 

MP4// B3LYP/631G*  0.0 a 11.1 b 
0.0 a 10.8 b 
0.0 a 10.8 b 

MP4// MP2/631G*  0.0 a 229.0 b 
0.0 a 229.0 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a  0.0 a 9.8 b 
0.0 a 10.5 b 
0.0 a 8.0 b 
0.0 a 10.5 b 

CCSD(T)// HF/631G*  0.0 a  0.0 a 9.9 b 
0.0 a 10.5 b 
0.0 a 8.1 b 
0.0 a 10.5 b 

CCSD// B3LYP/631G*  0.0 a 11.3 b 
0.0 a 12.2 b 
0.0 a 12.1 b 
0.0 a 12.1 b 

CCSD(T)// B3LYP/631G*  0.0 a 11.5 b 
0.0 a 12.2 b 
0.0 a 12.1 b 
0.0 a 12.1 b 

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

CCSD// MP2FC/631G*  0.0 a 229.0 b 
0.0 a 230.5 b 
0.0 a 229.0 b 

CCSD(T)// MP2FC/631G*  0.0 a  0.0 a 230.4 b 
0.0 a 
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.