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

a  CH_{3}NO_{2}  75525  Methane, nitro  0.0  
b  CH_{3}ONO  624919  Methyl nitrite  9.3 
semiempirical  AM1  0.0 a 112.2 b 

PM3  79.6 b 

PM6  0.0 a 29.8 b 

MNDOd  0.0 a 157.7 b 

composite  G1  0.0 a 3.1 b 
G2MP2  0.0 a 4.0 b 

G2  0.0 a 3.7 b 

G3  0.0 a 6.4 b 

G3B3  0.0 a 5.1 b 

G3MP2  0.0 a 0.8 b 

G4  0.0 a 6.4 b 

CBSQ  0.0 a 8.0 b 

molecular mechanics  MM3  84.9 b 
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 190.0 b 
0.0 a 80.3 b 
0.0 a 80.3 b 
0.0 a 17.5 b 
0.0 a 19.7 b 
0.0 a 16.0 b 
0.0 a 16.0 b 
0.0 a 13.3 b 
0.0 a 9.8 b 
0.0 a 18.1 b 
0.0 a 11.7 b 
0.0 a 7.8 b 
0.0 a 9.5 b 
0.0 a 11.7 b 

density functional  LSDA  0.0 a 132.4 b 
0.0 a 27.8 b 
0.0 a 27.8 b 
0.0 a 29.2 b 
0.0 a 15.8 b 
0.0 a 15.7 b 
0.0 a 25.8 b 
0.0 a 23.8 b 
0.0 a 23.9 b 
0.0 a 19.5 b 
0.0 a 17.6 b 
0.0 a 24.5 b 
0.0 a 27.5 b 
0.0 a 24.5 b 

BLYP  0.0 a 140.6 b 
0.0 a 52.6 b 
0.0 a 52.6 b 
0.0 a 3.0 b 
0.0 a 6.7 b 
0.0 a 6.9 b 
0.0 a 3.6 b 
0.0 a 1.5 b 
0.0 a 1.5 b 
0.0 a 2.7 b 
0.0 a 6.5 b 
0.0 a 0.2 b 
0.0 a 5.1 b 
0.0 a 0.2 b 

B1B95  0.0 a 132.6 b 
0.0 a 42.9 b 
0.0 a 42.9 b 
0.0 a 14.0 b 
0.0 a 20.3 b 
0.0 a 3.7 b 
0.0 a 11.8 b 
0.0 a 8.6 b 
0.0 a 8.9 b 
0.0 a 7.8 b 
0.0 a 5.1 b 
0.0 a 10.9 b 
0.0 a 14.9 b 
0.0 a 10.9 b 

B3LYP  0.0 a 138.2 b 
0.0 a 45.3 b 
0.0 a 45.3 b 
0.0 a 8.9 b 
0.0 a 0.2 b 
0.0 a 0.1 b 
0.0 a 9.6 b 
0.0 a 5.6 b 
0.0 a 5.9 b 
0.0 a 4.2 b 
0.0 a 10.9 b 
b 
0.0 a 7.8 b 
0.0 a 11.9 b 
0.0 a 10.6 b 
0.0 a 7.8 b 

B3LYPultrafine  0.0 a 0.2 b 

B3PW91  0.0 a 129.0 b 
0.0 a 37.2 b 
0.0 a 37.2 b 
0.0 a 17.6 b 
0.0 a 8.1 b 
0.0 a 8.1 b 
0.0 a 16.2 b 
0.0 a 13.7 b 
0.0 a 14.0 b 
0.0 a 12.3 b 
0.0 a 9.5 b 
0.0 a 15.5 b 
0.0 a 19.0 b 
0.0 a 15.5 b 

mPW1PW91  0.0 a 130.4 b 
0.0 a 33.4 b 
NC 
0.0 a 18.4 b 
0.0 a 11.9 b 
0.0 a 8.2 b 
0.0 a 16.4 b 
0.0 a 13.8 b 
0.0 a 14.0 b 
0.0 a 12.3 b 
0.0 a 9.7 b 
0.0 a 19.5 b 
0.0 a 19.2 b 
0.0 a 19.5 b 

PBEPBE  0.0 a 130.7 b 
0.0 a 43.1 b 
0.0 a 43.1 b 
0.0 a 9.4 b 
0.0 a 5.1 b 
0.0 a 5.0 b 
0.0 a 14.6 b 
0.0 a 10.7 b 
0.0 a 10.8 b 
0.0 a 9.0 b 
0.0 a 15.6 b 
0.0 a 6.0 b 
0.0 a 12.1 b 
0.0 a 16.4 b 
0.0 a 14.8 b 
0.0 a 12.1 b 

Moller Plesset perturbation  MP2  0.0 a 130.3 b 
0.0 a 42.5 b 
0.0 a 42.5 b 
0.0 a 15.5 b 
0.0 a 9.1 b 
0.0 a 19.6 b 
0.0 a 16.5 b 
NC 
0.0 a 10.3 b 
0.0 a 22.3 b 
0.0 a 18.4 b 

MP2=FULL  0.0 a 42.3 b 
NC 
NC 
0.0 a 9.7 b 
0.0 a 20.1 b 
0.0 a 20.1 b 
0.0 a 17.6 b 
0.0 a 10.8 b 
NC 

MP3  0.0 a 6.8 b 

MP4  NC 
0.0 a 130.3 b 

Configuration interaction  CID  NC 
0.0 a 9.1 b 

CISD  NC 
0.0 a 8.9 b 

Quadratic configuration interaction  QCISD  0.0 a 67.7 b 
0.0 a 13.9 b 
0.0 a 15.2 b 
NC 
0.0 a 5.1 b 
NC 

Coupled Cluster  CCD  NC 
0.0 a 10.1 b 

CCSD  0.0 a  
CCSD(T)  0.0 a 8.3 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 14.1 b 
0.0 a 17.9 b 
0.0 a 13.5 b 
0.0 a 15.9 b 
0.0 a 17.0 b 
0.0 a 17.0 b 
density functional  B1B95  0.0 a 19.0 b 
0.0 a 8.1 b 

B3LYP  0.0 a 8.3 b 
0.0 a 1.4 b 
0.0 a 9.5 b 
0.0 a 1.1 b 
0.0 a 11.8 b 
0.0 a 11.6 b 

Moller Plesset perturbation  MP2  0.0 a 13.0 b 
0.0 a 10.6 b 
0.0 a 17.6 b 
0.0 a 1021.5 b 
0.0 a 11.9 b 
0.0 a 11.9 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 66.6 b 
0.0 a 10.3 b 
0.0 a 18.0 b 
0.0 a 69.2 b 
0.0 a 18.0 b 
MP2FC// B3LYP/631G*  0.0 a 26.7 b 
0.0 a 11.9 b 
0.0 a 19.8 b 
0.0 a 24.5 b 
0.0 a 19.8 b 

MP2FC// MP2FC/631G*  0.0 a 6.0 b 
0.0 a 14.1 b 
0.0 a 19.0 b 
0.0 a 14.1 b 

MP4// HF/631G*  0.0 a 11.2 b 
0.0 a 11.5 b 
0.0 a 5.8 b 
0.0 a 5.8 b 

MP4// B3LYP/631G*  0.0 a 4.0 b 
0.0 a 6.0 b 
0.0 a 6.0 b 

MP4// MP2/631G*  0.0 a 0.4 b 
0.0 a 0.4 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 12.5 b 
0.0 a 4.1 b 
0.0 a 4.1 b 

CCSD(T)// HF/631G*  0.0 a 8.6 b 
0.0 a 0.5 b 
0.0 a 0.5 b 

CCSD// B3LYP/631G*  0.0 a 2.7 b 
0.0 a 12.2 b 

CCSD(T)// B3LYP/631G*  0.0 a 6.1 b 
0.0 a 8.6 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 0.1 b 
0.0 a 0.1 b 

CCSD// MP2FC/631G*  0.0 a 18.6 b 
0.0 a 9.2 b 
0.0 a 5.9 b 
0.0 a 9.2 b 

CCSD(T)// MP2FC/631G*  0.0 a 14.5 b 
0.0 a 5.9 b 
0.0 a 2.6 b 
0.0 a 5.9 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.