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 
composite  G3  0.0 a 12.1 b 

G3B3  0.0 a 11.9 b 

G3MP2  0.0 a 10.5 b 

CBSQ  0.0 a 13.3 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 16.0 b 
0.0 a 9.0 b 
0.0 a 9.0 b 
0.0 a 12.5 b 
0.0 a 11.0 b 
0.0 a 10.0 b 
0.0 a 10.4 b 
0.0 a 10.1 b 
0.0 a 11.7 b 
0.0 a 9.8 b 
0.0 a 9.8 b 
0.0 a 10.7 b 
0.0 a 9.9 b 
0.0 a 9.9 b 
0.0 a 9.3 b 
0.0 a 9.8 b 
0.0 a 9.9 b 

ROHF  0.0 a 11.9 b 
0.0 a 11.8 b 
0.0 a 10.7 b 
0.0 a 11.3 b 
0.0 a 11.7 b 
0.0 a 11.0 b 
0.0 a 11.0 b 

density functional  LSDA  0.0 a 25.4 b 
0.0 a 21.7 b 
0.0 a 21.7 b 
0.0 a 23.9 b 
0.0 a 23.5 b 
0.0 a 23.4 b 
0.0 a 22.1 b 
0.0 a 22.5 b 
0.0 a 22.6 b 
0.0 a 23.0 b 
0.0 a 22.9 b 
0.0 a 22.5 b 
0.0 a 21.6 b 
0.0 a 22.5 b 

SVWN  0.0 a 21.7 b 
0.0 a 23.5 b 
0.0 a 22.1 b 

BLYP  0.0 a 21.1 b 
0.0 a 17.4 b 
0.0 a 17.4 b 
0.0 a 20.1 b 
0.0 a 19.5 b 
0.0 a 19.5 b 
0.0 a 18.4 b 
0.0 a 19.0 b 
0.0 a 18.9 b 
0.0 a 20.4 b 
0.0 a 19.0 b 
0.0 a 19.1 b 
0.0 a 17.6 b 
0.0 a 19.1 b 

B1B95  0.0 a 22.0 b 
0.0 a 16.4 b 
0.0 a 16.4 b 
0.0 a 19.4 b 
0.0 a 19.0 b 
0.0 a 19.1 b 
0.0 a 17.7 b 
0.0 a 18.3 b 
0.0 a 18.2 b 
0.0 a 18.7 b 
0.0 a 18.9 b 
0.0 a 17.5 b 
0.0 a 16.6 b 
0.0 a 17.5 b 

B3LYP  0.0 a 20.3 b 
0.0 a 16.8 b 
0.0 a 15.9 b 
0.0 a 18.9 b 
0.0 a 18.1 b 
0.0 a 18.6 b 
0.0 a 17.5 b 
0.0 a 18.0 b 
0.0 a 17.4 b 
0.0 a 19.2 b 
0.0 a 19.1 b 
0.0 a 17.2 b 
0.0 a 18.3 b 
0.0 a 17.9 b 
0.0 a 16.1 b 
0.0 a 17.4 b 
0.0 a 17.9 b 

B3LYPultrafine  0.0 a 18.1 b 

B3PW91  0.0 a 21.0 b 
0.0 a 16.3 b 
0.0 a 19.5 b 
0.0 a 18.7 b 
0.0 a 18.8 b 
0.0 a 17.6 b 
0.0 a 17.5 b 
0.0 a 19.4 b 
0.0 a 18.3 b 
0.0 a 19.3 b 
0.0 a 16.3 b 
0.0 a 19.3 b 

mPW1PW91  0.0 a 20.6 b 
0.0 a 15.8 b 
0.0 a 15.1 b 
0.0 a 18.4 b 
0.0 a 18.2 b 
0.0 a 18.2 b 
0.0 a 17.0 b 
0.0 a 17.4 b 
0.0 a 17.0 b 
0.0 a 19.0 b 
0.0 a 17.9 b 
0.0 a 17.1 b 
0.0 a 15.8 b 
0.0 a 17.1 b 

M062X  0.0 a 15.1 b 

PBEPBE  0.0 a 22.4 b 
0.0 a 17.5 b 
0.0 a 17.5 b 
0.0 a 22.1 b 
0.0 a 21.5 b 
0.0 a 21.8 b 
0.0 a 20.6 b 
0.0 a 20.8 b 
0.0 a 19.6 b 
0.0 a 21.4 b 
0.0 a 19.3 b 
0.0 a 19.8 b 
0.0 a 19.4 b 
0.0 a 18.3 b 
0.0 a 19.4 b 
0.0 a 19.4 b 

PBEPBEultrafine  0.0 a 21.5 b 

PBE1PBE  0.0 a 17.9 b 

HSEh1PBE  0.0 a 17.9 b 

TPSSh  0.0 a 15.9 b 

Moller Plesset perturbation  MP2  0.0 a 15.1 b 
0.0 a 9.1 b 
0.0 a 9.1 b 
0.0 a 11.9 b 
0.0 a 11.7 b 
0.0 a 11.5 b 
0.0 a 10.6 b 
0.0 a 13.0 b 
0.0 a 10.4 b 
0.0 a 11.0 b 
0.0 a 10.9 b 
0.0 a 9.4 b 
0.0 a 10.9 b 

MP2=FULL  0.0 a 9.6 b 
0.0 a 12.5 b 
0.0 a 12.2 b 
0.0 a 10.8 b 
0.0 a 12.0 b 
0.0 a 10.7 b 
0.0 a 11.1 b 

PMP2  0.0 a 11.0 b 

MP3  0.0 a 13.0 b 

MP3=FULL  0.0 a 13.1 b 
0.0 a 11.3 b 

MP4  0.0 a 13.2 b 

B2PLYP  0.0 a 15.8 b 
0.0 a 15.0 b 

Configuration interaction  CID  0.0 a 12.6 b 

CISD  0.0 a 12.7 b 

Quadratic configuration interaction  QCISD  0.0 a 10.4 b 
0.0 a 13.7 b 
0.0 a 11.5 b 
0.0 a 12.9 b 

QCISD(T)  0.0 a 15.8 b 

Coupled Cluster  CCD  0.0 a 12.7 b 

CCSD(T)  0.0 a 14.4 b 
0.0 a 13.6 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 9.4 b 
0.0 a 8.0 b 
0.0 a 10.7 b 
0.0 a 9.5 b 
0.0 a 10.6 b 
0.0 a 10.6 b 
density functional  B1B95  0.0 a 15.8 b 
0.0 a 15.2 b 

B3LYP  0.0 a 15.8 b 
0.0 a 14.6 b 
0.0 a 16.7 b 
0.0 a 15.7 b 
0.0 a 17.0 b 
0.0 a 17.0 b 

Moller Plesset perturbation  MP2  0.0 a 7.7 b 
0.0 a 8.4 b 
0.0 a 9.3 b 
0.0 a 10.0 b 
0.0 a 8.6 b 
0.0 a 8.6 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 11.3 b 
0.0 a 10.4 b 
0.0 a 11.1 b 
0.0 a 8.6 b 
0.0 a 9.8 b 
0.0 a 11.1 b 
MP2FC// B3LYP/631G*  0.0 a 12.1 b 
0.0 a 12.1 b 
0.0 a 11.9 b 
0.0 a 10.1 b 
0.0 a 11.7 b 
0.0 a 11.9 b 

MP4// HF/631G*  0.0 a 11.1 b 
0.0 a 11.1 b 
0.0 a 10.6 b 
0.0 a 10.6 b 

MP4// B3LYP/631G*  0.0 a 11.6 b 
0.0 a 11.3 b 
0.0 a 11.3 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 11.1 b 
0.0 a 11.8 b 
0.0 a 9.3 b 
0.0 a 11.8 b 

CCSD(T)// HF/631G*  0.0 a 11.3 b 
0.0 a 11.9 b 
0.0 a 9.5 b 
0.0 a 11.9 b 

CCSD// B3LYP/631G*  0.0 a 11.8 b 
0.0 a 12.7 b 
0.0 a 12.6 b 
0.0 a 12.6 b 

CCSD(T)// B3LYP/631G*  0.0 a 11.9 b 
0.0 a 12.7 b 
0.0 a 12.6 b 
0.0 a 12.6 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.