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

a  C_{5}H_{6}S  616444  Thiophene, 3methyl  0.0  
b  C_{5}H_{6}S  554143  Thiophene, 2methyl  1.8 
semiempirical  AM1  0.0 a 2.9 b 

PM3  0.0 a 8.7 b 

PM6  0.0 a 6.5 b 

MNDOd  0.0 a 3.7 b 

composite  G1  0.0 a 0.4 b 
G2MP2  0.0 a 0.7 b 

G2  0.0 a 0.6 b 

G3  0.0 a 0.6 b 

G3B3  0.0 a 0.0 b 

G3MP2  0.0 a 0.7 b 

G4  0.0 a 0.4 b 

molecular mechanics  MM3  0.0 a 0.3 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 0.4 b 
0.0 a 5.0 b 
0.0 a 0.8 b 
0.0 a 3.3 b 
0.0 a 0.2 b 
0.0 a 0.3 b 
0.0 a 0.3 b 
0.0 a 0.3 b 
0.0 a 0.2 b 
0.0 a 0.3 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.1 b 

density functional  LSDA  0.0 a 1.6 b 
0.0 a 6.0 b 
0.0 a 1.5 b 
0.0 a 3.6 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.4 b 
0.0 a 0.6 b 
0.0 a 0.0 b 
0.0 a 0.4 b 
0.0 a 0.1 b 
0.0 a 0.4 b 

BLYP  0.0 a 1.5 b 
0.0 a 5.0 b 
0.0 a 3.0 b 
0.0 a 0.1 b 
0.0 a 0.0 b 
0.0 a 0.1 b 
0.0 a 0.5 b 
0.0 a 0.2 b 
0.0 a 0.3 b 
0.0 a 0.3 b 
0.0 a 0.2 b 

B1B95  0.0 a 1.2 b 
0.0 a 5.4 b 
0.0 a 1.3 b 
0.0 a 3.4 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.2 b 
0.0 a 0.2 b 
0.0 a 0.3 b 
0.0 a 0.2 b 
0.0 a 0.4 b 
0.0 a 0.1 b 
0.0 a 0.1 b 

B3LYP  0.0 a 1.2 b 
0.0 a 4.9 b 
0.0 a 1.1 b 
0.0 a 2.9 b 
0.0 a 0.2 b 
0.0 a 0.1 b 
0.0 a 0.0 b 
0.0 a 0.2 b 
0.0 a 0.3 b 
0.0 a 0.1 b 
0.0 a 0.2 b 
0.0 a 0.2 b 
0.0 a 0.0 b 
0.0 a 0.0 b 

B3LYPultrafine  0.0 a 0.2 b 

B3PW91  0.0 a 1.3 b 
0.0 a 5.4 b 
0.0 a 1.3 b 
0.0 a 3.3 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.2 b 
0.0 a 0.4 b 
0.0 a 0.5 b 
0.0 a 0.1 b 
0.0 a 0.4 b 
0.0 a 0.0 b 
0.0 a 0.2 b 

mPW1PW91  0.0 a 1.2 b 
0.0 a 5.4 b 
0.0 a 1.2 b 
0.0 a 3.4 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.2 b 
0.0 a 0.3 b 
0.0 a 0.4 b 
0.0 a 0.2 b 
0.0 a 0.4 b 
0.0 a 0.0 b 
0.0 a 0.2 b 

PBEPBE  0.0 a 1.6 b 
0.0 a 5.5 b 
0.0 a 1.5 b 
0.0 a 3.5 b 
0.0 a 0.1 b 
0.0 a 0.3 b 
0.0 a 0.3 b 
0.0 a 0.5 b 
0.0 a 0.6 b 
0.0 a 0.1 b 
0.0 a 0.1 b 
0.0 a 0.5 b 
0.0 a 0.2 b 
0.0 a 0.3 b 

PBEPBEultrafine  b 

Moller Plesset perturbation  MP2  0.0 a 0.8 b 
0.0 a 4.4 b 
0.0 a 0.8 b 
0.0 a 2.7 b 
0.0 a 0.5 b 
0.0 a 0.3 b 
0.0 a 0.0 b 
0.0 a 0.0 b 
0.0 a 0.0 b 

MP2=FULL  0.0 a 0.8 b 
0.0 a 0.3 b 
0.0 a 0.0 b 

MP3  0.0 a 0.1 b 

Quadratic configuration interaction  QCISD  0.0 a  0.0 a  0.0 a 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 2.2 b 
0.0 a 0.7 b 
0.0 a 1.8 b 
0.0 a 0.1 b 
0.0 a 0.7 b 
0.0 a 0.6 b 
density functional  B1B95  0.0 a 1.8 b 
0.0 a 0.9 b 

B3LYP  0.0 a 1.5 b 
0.0 a 0.9 b 
0.0 a 1.5 b 
0.0 a 0.5 b 
0.0 a 0.1 b 
0.0 a 0.3 b 

Moller Plesset perturbation  MP2  0.0 a 1.3 b 
0.0 a 1.0 b 
0.0 a 0.5 b 
0.0 a 0.5 b 
0.0 a 0.7 b 
0.0 a 0.4 b 
ccpVDZ  ccpVTZ  augccpVDZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 0.4 b 
0.0 a 0.3 b 

MP2FC// B3LYP/631G*  0.0 a 0.2 b 

MP2FC// MP2FC/631G*  0.0 a 0.5 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.