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

a  CH_{3}CSCH_{3}  4756052  Thioacetone  
b  C_{3}H_{6}S  1072431  Thiirane, methyl  0.0  
c  C_{3}H_{6}S  287274  Thietane  15.0 
semiempirical  AM1  0.0 b 74.4 c 

PM3  0.0 b 55.1 c 

PM6  0.0 b 38.2 c 

MNDOd  0.0 b 74.7 c 

composite  G1  491.3 a 0.0 b 30.3 c 
G2MP2  491.1 a 0.0 b 31.6 c 

G2  491.5 a 0.0 b 31.5 c 

G3  492.2 a 0.0 b 31.9 c 

G3B3  21.6 a 0.0 b 24.7 c 

G3MP2  0.0 b 31.6 c 

G4  0.0 b 24.8 c 

CBSQ  20.1 a 0.0 b 23.8 c 

molecular mechanics  MM3  59.4 c 
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 b 56.9 c 
0.0 b 3.4 c 
0.0 b 0.5 c 
0.0 b 14.5 c 
0.0 b 15.5 c 
0.0 b 16.0 c 
0.0 b 17.4 c 
0.0 b 15.2 c 
0.0 b 16.6 c 
0.0 b 19.1 c 
0.0 b 17.2 c 
0.0 b 16.1 c 
0.0 b 16.2 c 

density functional  LSDA  0.0 b 42.5 c 
0.0 b 0.5 c 
0.0 b 3.4 c 
0.0 b 10.5 c 
0.0 b 15.7 c 
0.0 b 16.3 c 
0.0 b 17.4 c 
0.0 b 17.0 c 
0.0 b 18.3 c 
0.0 b 16.4 c 
0.0 b 16.1 c 
0.0 b 18.5 c 
0.0 b 16.1 c 

BLYP  0.0 b 37.6 c 
0.0 b 5.5 c 
0.0 b 7.3 c 
0.0 b 18.0 c 
0.0 b 22.0 c 
0.0 b 22.4 c 
0.0 b 23.6 c 
0.0 b 23.1 c 
0.0 b 
0.0 b 22.5 c 
0.0 b 22.2 c 
0.0 b 24.8 c 
0.0 b 22.0 c 

B1B95  0.0 b 38.0 c 
0.0 b 2.5 c 
0.0 b 5.9 c 
0.0 b 14.0 c 
0.0 b 19.8 c 
0.0 b 21.0 c 
0.0 b 21.8 c 
0.0 b 21.6 c 
0.0 b 22.9 c 
0.0 b 21.1 c 
0.0 b 22.2 c 
0.0 b 22.0 c 
0.0 b 20.5 c 

B3LYP  0.0 b 42.7 c 
0.0 b 3.5 c 
0.0 b 5.1 c 
0.0 b 15.4 c 
0.0 b 19.4 c 
0.0 b 19.9 c 
0.0 b 21.0 c 
0.0 b 20.9 c 
0.0 b 22.0 c 
0.0 b 20.2 c 
0.0 b 22.4 c 
0.0 b 20.6 c 
0.0 b 22.6 c 
0.0 b 20.1 c 
0.0 b 22.1 c 

B3LYPultrafine  0.0 b 18.7 c 

B3PW91  0.0 b 42.1 c 
0.0 b 0.7 c 
0.0 b 3.7 c 
0.0 b 12.7 c 
0.0 b 18.1 c 
0.0 b 18.7 c 
0.0 b 19.5 c 
0.0 b 19.3 c 
0.0 b 20.5 c 
0.0 b 18.5 c 
0.0 b 19.6 c 
0.0 b 20.5 c 
0.0 b 18.4 c 

mPW1PW91  0.0 b 44.0 c 
0.0 b 0.4 c 
0.0 b 1.6 c 
0.0 b 11.4 c 
0.0 b 16.9 c 
0.0 b 17.6 c 
0.0 b 18.5 c 
0.0 b 18.2 c 
0.0 b 19.5 c 
0.0 b 17.3 c 
0.0 b 18.7 c 
0.0 b 19.3 c 
0.0 b 17.3 c 

PBEPBE  0.0 b 37.4 c 
0.0 b 1.6 c 
0.0 b 4.8 c 
0.0 b 14.3 c 
0.0 b 19.7 c 
0.0 b 20.4 c 
0.0 b 21.3 c 
0.0 b 20.9 c 
0.0 b 22.5 c 
0.0 b 20.3 c 
0.0 b 22.6 c 
0.0 b 21.9 c 
0.0 b 19.9 c 
0.0 b 21.9 c 

PBEPBEultrafine  0.0 b 

Moller Plesset perturbation  MP2  0.0 b 36.3 c 
0.0 b 12.7 c 
0.0 b 12.2 c 
0.0 b 22.8 c 
0.0 b 24.5 c 
0.0 b 
0.0 b 24.4 c 
0.0 b 24.0 c 
0.0 b 25.4 c 
0.0 b 24.9 c 

MP2=FULL  0.0 b 12.7 c 
0.0 b 25.0 c 
0.0 b 27.0 c 
0.0 b 25.9 c 
0.0 b 24.8 c 
0.0 b 25.9 c 

MP3  0.0 b 18.1 c 

MP4  NC 

Configuration interaction  CID  0.0 b 16.0 c 

CISD  c 

Quadratic configuration interaction  QCISD  0.0 b 4.9 c 
0.0 b 17.7 c 
NC 
NC 
c 
NC 

Coupled Cluster  CCD  0.0 b 16.4 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 b 7.5 c 
0.0 b 8.3 c 
0.0 b 9.1 c 
0.0 b 10.1 c 
0.0 b 6.4 c 
0.0 b 8.0 c 
density functional  B1B95  0.0 b 8.2 c 
0.0 b 13.0 c 

B3LYP  0.0 b 9.4 c 
0.0 b 13.2 c 
0.0 b 11.1 c 
0.0 b 15.0 c 
0.0 b 8.2 c 
0.0 b 8.7 c 

Moller Plesset perturbation  MP2  0.0 b 17.4 c 
0.0 b 20.9 c 
0.0 b 20.1 c 
0.0 b 23.0 c 
0.0 b 14.6 c 
0.0 b 18.8 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 b 28.8 c 
0.0 b 34.9 c 
0.0 b 34.9 c 
0.0 b 31.1 c 
MP2FC// B3LYP/631G*  NC 
0.0 b 26.5 c 
0.0 b 26.6 c 
0.0 b 25.4 c 

MP2FC// MP2FC/631G*  NC 
0.0 b 28.1 c 
0.0 b 28.5 c 
0.0 b 27.1 c 

MP4// HF/631G*  0.0 b 31.7 c 
0.0 b 27.1 c 
0.0 b 30.1 c 

MP4// B3LYP/631G*  0.0 b 21.6 c 
0.0 b 21.9 c 

MP4// MP2/631G*  NC 
0.0 b 24.3 c 

Coupled Cluster  CCSD// HF/631G*  0.0 b 26.4 c 
0.0 b 25.6 c 

CCSD(T)// HF/631G*  0.0 b 27.9 c 
0.0 b 27.4 c 

CCSD// B3LYP/631G*  NC 
0.0 b 17.9 c 

CCSD(T)// B3LYP/631G*  NC 
0.0 b 19.5 c 

CCSD(T)//B3LYP/631G(2df,p)  0.0 b 19.1 c 

CCSD// MP2FC/631G*  NC 
NC 
0.0 b 18.4 c 

CCSD(T)// MP2FC/631G*  NC 
NC 
0.0 b 19.9 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.