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

a  C_{7}H_{16}  591764  2methylhexane  0.0  
b  C_{7}H_{16}  589344  3methylhexane  2.7  
c  C_{7}H_{16}  142825  heptane  7.2 
semiempirical  AM1  0.0 a 554.7 b 10.5 c 

PM3  0.0 a  
PM6  0.0 a 526.5 b 5.0 c 

composite  G1  0.0 a 3.8 b 619.4 c 
G2MP2  0.0 a 3.9 b 619.2 c 

G2  0.0 a 4.2 b 619.3 c 

G3  0.0 a 3.9 b 618.7 c 

G3B3  0.0 a 3.2 b 7.7 c 

G3MP2  0.0 a 4.9 b 618.8 c 

G4  0.0 a 4.9 b 8.0 c 

CBSQ  0.0 a 
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 a 3.1 c 
0.0 a 2.1 c 
0.0 a 2.1 c 
0.0 a 1.7 c 
0.0 a 2.7 c 
0.0 a  0.0 a 2.7 c 
0.0 a 2.5 c 
0.0 a 3.0 c 
0.0 a 2.7 c 
0.0 a 2.9 c 
0.0 a 3.2 c 
0.0 a 2.7 c 
0.0 a  0.0 a 3.2 c 

density functional  LSDA  0.0 a 4.1 c 
0.0 a 11.5 c 
0.0 a 11.5 c 
0.0 a 7.8 c 
0.0 a 7.3 c 
0.0 a 7.5 c 
0.0 a 7.4 c 
0.0 a 7.9 c 
0.0 a 8.5 c 
0.0 a 8.1 c 
0.0 a 7.5 c 
0.0 a 7.7 c 
0.0 a 8.8 c 
0.0 a 7.7 c 

BLYP  0.0 a  0.0 a 1.8 c 
0.0 a 1.8 c 
0.0 a 0.5 c 
0.0 a 1.0 c 
0.0 a 0.9 c 
0.0 a 1.1 c 
0.0 a 1.5 c 
0.0 a 1.0 c 
0.0 a 0.4 c 
0.0 a 0.9 c 
NC 
NC 

B1B95  0.0 a 8.1 c 
0.0 a 6.2 c 
0.0 a 6.2 c 
0.0 a 0.9 c 
0.0 a 1.0 c 
0.0 a 2.3 c 
0.0 a 1.7 c 
0.0 a 1.0 c 
0.0 a 1.2 c 
NC 
0.0 a 2.8 c 
0.0 a 1.0 c 
NC 
0.0 a 1.0 c 

B3LYP  0.0 a 1.1 c 
0.0 a 2.9 c 
0.0 a 2.9 c 
0.0 a 0.0 c 
0.0 a 0.6 c 
0.0 a 0.5 c 
0.0 a 0.5 c 
0.0 a 0.8 c 
0.0 a 0.3 c 
0.0 a 0.2 c 
0.0 a 0.6 c 
0.0 a 0.8 c 
0.0 a 0.1 c 
0.0 a 0.8 c 

B3LYPultrafine  0.0 a  
B3PW91  0.0 a 3.6 c 
0.0 a 3.6 c 
0.0 a 0.0 c 
0.0 a 0.6 c 
0.0 a 0.4 c 
0.0 a 0.3 c 
0.0 a 0.3 c 
0.0 a 0.1 c 
0.0 a 0.3 c 
0.0 a 0.6 c 
0.0 a 0.7 c 
0.0 a 0.7 c 

mPW1PW91  0.0 a 1.2 c 
0.0 a 11.4 c 
0.0 a 11.3 c 
0.0 a 7.3 c 
0.0 a 6.7 c 
0.0 a 6.9 c 
0.0 a 6.9 c 
0.0 a 6.9 c 
0.0 a 0.9 c 
0.0 a 0.3 c 
0.0 a 6.9 c 
0.0 a 6.5 c 
0.0 a 6.5 c 

PBEPBE  0.0 a  0.0 a 5.0 c 
0.0 a 5.0 c 
0.0 a 1.6 c 
0.0 a 1.1 c 
0.0 a 1.3 c 
0.0 a 1.3 c 
0.0 a 1.1 c 
0.0 a 1.6 c 
0.0 a 1.5 c 
0.0 a 1.2 c 
0.0 a 1.1 c 
0.0 a 1.1 c 

Moller Plesset perturbation  MP2  0.0 a  0.0 a 8.1 c 
0.0 a 8.1 c 
0.0 a 5.3 c 
0.0 a  0.0 a 5.9 c 
0.0 a  0.0 a 7.4 c 
0.0 a 7.6 c 
0.0 a 7.7 c 
0.0 a 6.6 c 
NC 
0.0 a 9.0 c 
NC 

MP2=FULL  0.0 a  0.0 a 8.2 c 
0.0 a 8.2 c 
0.0 a 5.5 c 
0.0 a 6.1 c 
0.0 a 6.2 c 
0.0 a 7.2 c 
0.0 a 7.7 c 
0.0 a 7.9 c 
0.0 a 10.3 c 
0.0 a 6.8 c 

MP4  NC 

Configuration interaction  CID  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  
CISD  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  
Quadratic configuration interaction  QCISD  0.0 a  0.0 a 6.6 c 
0.0 a 6.6 c 
0.0 a 3.7 c 
0.0 a 3.4 c 
0.0 a 3.3 c 
NC 
NC 

Coupled Cluster  CCD  0.0 a  0.0 a 6.4 c 
NC 
NC 
0.0 a 3.1 c 
NC 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 0.5 c 
0.0 a 0.7 c 
0.0 a 1.8 c 
0.0 a 2.2 c 
0.0 a 1.7 c 
0.0 a 1.6 c 
density functional  B1B95  0.0 a 3.1 c 
0.0 a 3.2 c 

B3LYP  0.0 a 1.6 c 
0.0 a 1.9 c 
0.0 a 0.2 c 
0.0 a 0.2 c 
0.0 a 0.8 c 
0.0 a 0.7 c 

Moller Plesset perturbation  MP2  0.0 a 8.2 c 
0.0 a 8.5 c 
0.0 a 8.9 c 
0.0 a 9.5 c 
0.0 a 8.6 c 
0.0 a 8.7 c 
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.