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

a  CH_{3}CHS  6851930  Thioacetaldehyde  0.0  
b  C_{2}H_{4}S  420122  Thiirane  32.4 
semiempirical  AM1  0.0 a 53.8 b 

PM3  0.0 a 138.3 b 

PM6  0.0 a 13.4 b 

MNDOd  0.0 a 22.1 b 

composite  G1  0.0 a 22.1 b 
G2MP2  0.0 a 20.9 b 

G2  0.0 a 21.7 b 

G3  0.0 a 23.0 b 

G3B3  0.0 a 13.6 b 

G3MP2  0.0 a 23.3 b 

G4  0.0 a 9.6 b 

CBSQ  0.0 a 12.4 b 

molecular mechanics  MM3  0.0 a 58.9 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  

hartree fock  HF  0.0 a 42.8 b 
0.0 a 27.6 b 
0.0 a 33.8 b 
0.0 a 30.4 b 
0.0 a 15.5 b 
0.0 a 17.7 b 
0.0 a 16.5 b 
0.0 a 13.4 b 
0.0 a 15.3 b 
0.0 a 17.7 b 
0.0 a 13.3 b 
0.0 a 13.7 b 
0.0 a 17.2 b 
0.0 a 13.8 b 

density functional  LSDA  0.0 a 42.5 b 
0.0 a 13.7 b 
0.0 a 9.1 b 
0.0 a 13.4 b 
0.0 a 7.3 b 
0.0 a 7.1 b 
0.0 a 6.3 b 
0.0 a 3.2 b 
0.0 a 4.1 b 
0.0 a 12.2 b 
0.0 a 6.7 b 
0.0 a 10.8 b 
0.0 a 9.2 b 

BLYP  0.0 a 15.1 b 
0.0 a 29.0 b 
NC 
0.0 a 31.3 b 
0.0 a 20.8 b 
0.0 a 20.8 b 
0.0 a 21.9 b 
0.0 a 24.6 b 
0.0 a  0.0 a 17.8 b 
0.0 a 21.3 b 
0.0 a 18.5 b 
0.0 a 18.8 b 

B1B95  0.0 a 37.6 b 
0.0 a 14.2 b 
0.0 a 12.7 b 
0.0 a 14.0 b 
0.0 a 5.7 b 
0.0 a 4.8 b 
0.0 a 4.2 b 
0.0 a 2.2 b 
0.0 a 3.2 b 
0.0 a 10.1 b 
0.0 a 4.1 b 
0.0 a 10.5 b 
0.0 a 7.3 b 

B3LYP  0.0 a 24.7 b 
0.0 a 25.8 b 
NC 
0.0 a 27.4 b 
0.0 a 14.2 b 
0.0 a 14.2 b 
0.0 a 15.1 b 
0.0 a 17.8 b 
0.0 a 16.7 b 
0.0 a 11.3 b 
0.0 a 12.6 b 
0.0 a 15.0 b 
0.0 a 11.9 b 
0.0 a 13.1 b 
0.0 a 12.0 b 

B3LYPultrafine  0.0 a 14.2 b 

B3PW91  0.0 a 32.4 b 
NC 
0.0 a 17.4 b 
0.0 a 18.2 b 
0.0 a 0.9 b 
0.0 a 0.9 b 
0.0 a 1.5 b 
0.0 a 3.9 b 
0.0 a 2.9 b 
0.0 a 3.0 b 
0.0 a 2.1 b 
0.0 a 2.5 b 
0.0 a 0.3 b 

mPW1PW91  0.0 a 36.1 b 
0.0 a 15.6 b 
0.0 a 14.7 b 
0.0 a 15.9 b 
0.0 a 2.0 b 
0.0 a 2.0 b 
0.0 a 1.4 b 
0.0 a 1.0 b 
0.0 a 0.0 b 
0.0 a 6.1 b 
0.0 a 0.7 b 
0.0 a 5.5 b 
0.0 a 3.0 b 

PBEPBE  0.0 a 28.0 b 
0.0 a 18.5 b 
0.0 a 18.2 b 
0.0 a 19.8 b 
0.0 a 3.0 b 
0.0 a 3.1 b 
0.0 a 4.0 b 
0.0 a 6.3 b 
0.0 a 5.4 b 
0.0 a 1.8 b 
0.0 a 0.6 b 
0.0 a 3.6 b 
0.0 a 1.1 b 
0.0 a 0.8 b 
0.0 a 1.1 b 

Moller Plesset perturbation  MP2  0.0 a 9.2 b 
0.0 a 36.3 b 
0.0 a 36.1 b 
0.0 a 37.8 b 
0.0 a 7.2 b 
0.0 a 5.7 b 
0.0 a 3.1 b 
0.0 a 4.9 b 
0.0 a 7.4 b 
0.0 a  0.0 a 4.5 b 

MP2=FULL  0.0 a 36.1 b 
0.0 a  0.0 a 6.9 b 
0.0 a 7.7 b 
0.0 a 5.1 b 
0.0 a 2.5 b 
0.0 a 7.3 b 

MP3  0.0 a 7.7 b 

MP4  0.0 a 17.5 b 

Configuration interaction  CID  0.0 a 7.4 b 

CISD  0.0 a 9.5 b 

Quadratic configuration interaction  QCISD  0.0 a 38.3 b 
0.0 a 16.5 b 
b 
0.0 a 17.1 b 
0.0 a 15.4 b 
NC 
0.0 a 17.3 b 

QCISD(T)  0.0 a 17.6 b 

Coupled Cluster  CCD  0.0 a 9.5 b 
0.0 a 11.1 b 

CCSD  NC 

CCSD(T)  0.0 a 17.2 b 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 31.6 b 
0.0 a 11.6 b 
0.0 a 28.1 b 
0.0 a 14.0 b 
0.0 a 38.9 b 
0.0 a 39.2 b 
density functional  B1B95  0.0 a 6.2 b 
0.0 a 14.2 b 

B3LYP  0.0 a 23.2 b 
0.0 a 9.4 b 
0.0 a 23.9 b 
0.0 a 12.9 b 
0.0 a 30.5 b 
0.0 a 32.8 b 

Moller Plesset perturbation  MP2  0.0 a 33.9 b 
0.0 a 0.3 b 
0.0 a 31.1 b 
0.0 a 4.0 b 
0.0 a 44.0 b 
0.0 a 42.8 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 6.1 b 
0.0 a 16.9 b 
0.0 a 4.4 b 
0.0 a 14.4 b 
0.0 a 3.8 b 
MP2FC// B3LYP/631G*  0.0 a 2.6 b 
0.0 a 7.7 b 
0.0 a 4.5 b 
0.0 a 4.7 b 
0.0 a 5.0 b 

MP2FC// MP2FC/631G*  NC 
0.0 a 157.5 b 
0.0 a 145.0 b 
0.0 a 155.4 b 

MP4// HF/631G*  0.0 a 16.3 b 
0.0 a 25.1 b 
0.0 a 14.7 b 

MP4// B3LYP/631G*  0.0 a 17.8 b 
0.0 a 5.7 b 

MP4// MP2/631G*  NC 
0.0 a 155.7 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 16.2 b 
0.0 a 25.4 b 
0.0 a 14.3 b 
0.0 a 23.0 b 

CCSD(T)// HF/631G*  0.0 a 17.2 b 
0.0 a 27.9 b 
0.0 a 15.5 b 
0.0 a 24.6 b 

CCSD// B3LYP/631G*  0.0 a 7.3 b 
0.0 a 15.8 b 
0.0 a 5.2 b 

CCSD(T)// B3LYP/631G*  0.0 a 8.3 b 
0.0 a 18.3 b 
0.0 a 6.4 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 6.1 b 

CCSD// MP2FC/631G*  NC 
0.0 a 165.9 b 
0.0 a 154.8 b 
0.0 a 163.8 b 

CCSD(T)// MP2FC/631G*  NC 
0.0 a 168.7 b 
0.0 a 156.3 b 
0.0 a 165.7 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.