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

a  CH_{3}CH(CH_{3})CH_{3}  75285  Isobutane  0.0  
b  CH_{3}CH_{2}CH_{2}CH_{3}  106978  Butane  7.9 
composite  G1  0.0 a 9.2 b 

G2MP2  0.0 a 9.4 b 

G2  0.0 a 9.3 b 

G3  0.0 a 8.9 b 

G3B3  0.0 a 9.5 b 

G3MP2  0.0 a 12.2 b 

CBSQ  0.0 a 8.3 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 1.7 b 
0.0 a 6.2 b 
0.0 a 6.2 b 
0.0 a 3.3 b 
0.0 a 2.7 b 
0.0 a 3.0 b 
0.0 a 2.8 b 
0.0 a 2.9 b 
0.0 a 2.4 b 
0.0 a 2.9 b 
0.0 a 7.4 b 
0.0 a 2.6 b 
0.0 a 2.5 b 
0.0 a 2.8 b 
0.0 a 2.4 b 
0.0 a 2.5 b 

density functional  LSDA  0.0 a 5.2 b 
0.0 a 11.5 b 
0.0 a 11.5 b 
0.0 a 8.5 b 
0.0 a 8.2 b 
0.0 a 8.3 b 
0.0 a 8.7 b 
0.0 a 9.0 b 
0.0 a 9.3 b 
0.0 a 8.7 b 
0.0 a 8.4 b 
0.0 a 8.9 b 
0.0 a 9.2 b 
0.0 a 8.9 b 

SVWN  0.0 a 11.2 b 
0.0 a 9.8 b 
0.0 a 10.7 b 

BLYP  0.0 a 2.0 b 
0.0 a 4.9 b 
0.0 a 4.9 b 
0.0 a 3.2 b 
0.0 a 3.0 b 
0.0 a 3.0 b 
0.0 a 3.3 b 
0.0 a 2.9 b 
0.0 a 3.3 b 
0.0 a 3.4 b 
0.0 a 3.1 b 
0.0 a 2.9 b 
0.0 a 3.7 b 
0.0 a 2.9 b 

B1B95  0.0 a 0.8 b 
0.0 a 8.0 b 
0.0 a 8.0 b 
0.0 a 4.7 b 
0.0 a 4.3 b 
0.0 a 4.4 b 
0.0 a 4.8 b 
0.0 a 4.7 b 
0.0 a 4.9 b 
0.0 a 4.4 b 
0.0 a 4.3 b 
0.0 a 4.6 b 
0.0 a 4.8 b 
0.0 a 4.6 b 

B3LYP  0.0 a 2.4 b 
0.0 a 5.9 b 
0.0 a 5.9 b 
0.0 a 3.7 b 
0.0 a 3.3 b 
0.0 a 3.4 b 
0.0 a 3.7 b 
0.0 a 3.5 b 
0.0 a 3.8 b 
0.0 a 4.0 b 
0.0 a 7.6 b 
0.0 a 3.4 b 
0.0 a 3.9 b 
0.0 a 3.7 b 
0.0 a 3.4 b 

B3LYPultrafine  0.0 a 3.2 b 
0.0 a 3.3 b 

B3PW91  0.0 a 2.1 b 
0.0 a 6.6 b 
0.0 a 6.6 b 
0.0 a 3.7 b 
0.0 a 3.3 b 
0.0 a 3.5 b 
0.0 a 3.9 b 
0.0 a 3.7 b 
0.0 a 4.0 b 
0.0 a 3.5 b 
0.0 a 3.4 b 
0.0 a 3.4 b 
0.0 a 3.9 b 
0.0 a 3.4 b 

mPW1PW91  0.0 a 2.5 b 
0.0 a 5.8 b 
0.0 a 7.5 b 
0.0 a 4.3 b 
0.0 a 3.4 b 
0.0 a 3.5 b 
0.0 a 4.2 b 
0.0 a 4.0 b 
0.0 a 4.6 b 
0.0 a 4.1 b 
0.0 a 3.6 b 
0.0 a 3.8 b 
0.0 a 4.4 b 
0.0 a 4.0 b 

M062X  0.0 a 9.8 b 

PBEPBE  0.0 a 2.8 b 
0.0 a 7.5 b 
0.0 a 7.5 b 
0.0 a 4.7 b 
0.0 a 4.4 b 
0.0 a 4.5 b 
0.0 a 4.9 b 
0.0 a 4.7 b 
0.0 a 5.0 b 
0.0 a 5.2 b 
0.0 a 4.6 b 
0.0 a 4.6 b 
0.0 a 5.0 b 
0.0 a 4.8 b 
0.0 a 4.6 b 

PBEPBEultrafine  0.0 a 4.0 b 

PBE1PBE  0.0 a 7.8 b 

HSEh1PBE  0.0 a 7.8 b 

TPSSh  0.0 a 4.2 b 

Moller Plesset perturbation  MP2  0.0 a 3.6 b 
0.0 a 9.6 b 
0.0 a 9.6 b 
0.0 a 7.7 b 
0.0 a 8.0 b 
0.0 a 9.5 b 
0.0 a 9.3 b 
0.0 a 26.0 b 
0.0 a 12.7 b 
0.0 a 8.4 b 
0.0 a 8.8 b 
0.0 a 9.8 b 

MP2=FULL  0.0 a 9.7 b 
0.0 a 8.2 b 
0.0 a 9.3 b 
0.0 a 9.7 b 
0.0 a 9.5 b 
0.0 a 8.6 b 
0.0 a 12.3 b 

MP3  0.0 a 6.5 b 

MP3=FULL  0.0 a 6.8 b 
0.0 a 7.4 b 

B2PLYP  0.0 a 8.7 b 
0.0 a 5.5 b 

Configuration interaction  CID  0.0 a 5.6 b 

CISD  0.0 a 5.7 b 

Quadratic configuration interaction  QCISD  0.0 a 8.5 b 
0.0 a 6.4 b 
0.0 a 6.1 b 
0.0 a 6.9 b 
0.0 a 7.4 b 
0.0 a 7.2 b 

Coupled Cluster  CCD  0.0 a 6.3 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 4.3 b 
0.0 a 4.5 b 
0.0 a 3.3 b 
0.0 a 3.4 b 
0.0 a 3.3 b 
0.0 a 3.3 b 
density functional  B1B95  0.0 a 5.3 b 
0.0 a 5.9 b 

B3LYP  0.0 a 5.0 b 
0.0 a 5.5 b 
0.0 a 4.0 b 
0.0 a 4.2 b 
0.0 a 4.2 b 
0.0 a 4.2 b 

Moller Plesset perturbation  MP2  0.0 a 9.1 b 
0.0 a 10.1 b 
0.0 a 9.9 b 
0.0 a 11.0 b 
0.0 a 9.3 b 
0.0 a 9.5 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 9.4 b 
0.0 a 8.0 b 
0.0 a 8.5 b 
0.0 a 13.1 b 
0.0 a 8.5 b 

MP2FC// B3LYP/631G*  0.0 a 8.2 b 
0.0 a 8.5 b 
0.0 a 9.8 b 
0.0 a 8.5 b 

MP2FC// MP2FC/631G*  0.0 a 9.7 b 
0.0 a 8.1 b 
0.0 a 9.7 b 
0.0 a 11.5 b 

MP4// HF/631G*  0.0 a 8.6 b 
0.0 a 6.4 b 
0.0 a 7.4 b 
0.0 a 7.4 b 

MP4// B3LYP/631G*  0.0 a 7.5 b 
0.0 a 7.6 b 
0.0 a 7.6 b 

MP4// MP2/631G*  0.0 a 7.5 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 6.2 b 

CCSD(T)// HF/631G*  0.0 a 7.0 b 

CCSD// B3LYP/631G*  0.0 a 6.4 b 

CCSD(T)// B3LYP/631G*  0.0 a 7.2 b 

CCSD// MP2FC/631G*  0.0 a 7.4 b 
0.0 a 7.5 b 
0.0 a 9.6 b 

CCSD(T)// MP2FC/631G*  0.0 a 8.2 b 
0.0 a 8.4 b 
0.0 a 10.2 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.