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

a  CH_{3}CN  75058  Acetonitrile  0.0  
b  CH_{3}NC  593759  methyl isocyanide  99.1 
semiempirical  AM1  0.0 a 243.6 b 

PM3  0.0 a 128.0 b 

PM6  0.0 a 102.3 b 

MNDOd  0.0 a  
composite  G1  0.0 a 28.1 b 
G2MP2  0.0 a 32.7 b 

G2  0.0 a 30.6 b 

G3  0.0 a 27.2 b 

G3B3  0.0 a 102.7 b 

G3MP2  0.0 a 28.9 b 

G4  0.0 a 100.0 b 

CBSQ  0.0 a 98.3 b 

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

hartree fock  HF  0.0 a 99.8 b 
0.0 a 84.6 b 
0.0 a 84.6 b 
0.0 a 84.0 b 
0.0 a 88.0 b 
b 
0.0 a 85.3 b 
0.0 a 85.8 b 
0.0 a 83.9 b 
0.0 a 83.6 b 
0.0 a 87.3 b 
0.0 a 84.3 b 
0.0 a 0.0 b 
0.0 a 85.1 b 
0.0 a 83.8 b 
0.0 a 84.3 b 

density functional  LSDA  0.0 a 134.0 b 
0.0 a 118.9 b 
0.0 a 118.9 b 
0.0 a 112.8 b 
0.0 a 106.1 b 
0.0 a 107.0 b 
0.0 a 98.8 b 
0.0 a 106.8 b 
0.0 a 107.6 b 
0.0 a 101.5 b 
0.0 a 105.3 b 
0.0 a 105.0 b 
0.0 a 101.1 b 
0.0 a 105.0 b 

BLYP  0.0 a 120.2 b 
0.0 a 112.1 b 
0.0 a 112.1 b 
0.0 a 106.9 b 
0.0 a 102.5 b 
0.0 a 103.3 b 
0.0 a 95.5 b 
0.0 a 102.8 b 
0.0 a 103.6 b 
0.0 a 97.7 b 
0.0 a 100.5 b 
0.0 a 101.8 b 
0.0 a  0.0 a 101.8 b 

B1B95  0.0 a 122.3 b 
0.0 a 109.2 b 
0.0 a 109.2 b 
0.0 a 106.1 b 
0.0 a 96.5 b 
0.0 a 103.0 b 
0.0 a 95.8 b 
0.0 a 100.9 b 
0.0 a 101.6 b 
0.0 a  0.0 a 101.1 b 
0.0 a 93.5 b 
0.0 a  0.0 a 93.5 b 

B3LYP  0.0 a 118.5 b 
0.0 a 109.2 b 
0.0 a 109.2 b 
0.0 a 104.3 b 
0.0 a 100.8 b 
0.0 a 101.7 b 
0.0 a 94.0 b 
0.0 a 100.6 b 
0.0 a 101.3 b 
0.0 a 96.1 b 
0.0 a  0.0 a 99.5 b 
0.0 a 99.5 b 
0.0 a 96.1 b 
0.0 a 98.7 b 
0.0 a 99.5 b 

B3LYPultrafine  0.0 a 100.8 b 

B3PW91  0.0 a 125.1 b 
0.0 a 111.8 b 
0.0 a 111.8 b 
0.0 a 107.1 b 
0.0 a 103.1 b 
0.0 a 104.0 b 
0.0 a 97.3 b 
0.0 a 102.6 b 
0.0 a 103.3 b 
0.0 a 99.6 b 
0.0 a 102.3 b 
0.0 a 101.7 b 
0.0 a  0.0 a 101.7 b 

mPW1PW91  0.0 a 124.5 b 
0.0 a 107.6 b 
0.0 a 110.8 b 
0.0 a 106.5 b 
0.0 a 99.8 b 
0.0 a 100.7 b 
0.0 a 94.0 b 
0.0 a 99.1 b 
0.0 a 102.8 b 
0.0 a 99.4 b 
0.0 a 99.0 b 
0.0 a 98.3 b 
0.0 a  0.0 a 98.3 b 

PBEPBE  0.0 a 130.2 b 
0.0 a 116.6 b 
0.0 a 116.6 b 
0.0 a 112.6 b 
0.0 a 107.1 b 
0.0 a 108.0 b 
0.0 a 100.8 b 
0.0 a 106.6 b 
0.0 a 107.3 b 
0.0 a 103.3 b 
0.0 a 105.8 b 
0.0 a 105.5 b 
0.0 a  0.0 a 104.5 b 
0.0 a 105.5 b 

Moller Plesset perturbation  MP2  0.0 a 167.8 b 
0.0 a 131.1 b 
0.0 a 131.1 b 
0.0 a 134.5 b 
0.0 a 119.6 b 
0.0 a 110.9 b 
0.0 a 117.4 b 
0.0 a 116.7 b 
0.0 a 115.4 b 
0.0 a 117.4 b 
0.0 a 113.0 b 
0.0 a 114.5 b 

MP2=FULL  NC 
0.0 a 130.8 b 
NC 
NC 
0.0 a 120.0 b 
0.0 a 110.8 b 
0.0 a 118.1 b 
0.0 a 117.4 b 
NC 
0.0 a 117.4 b 
NC 

MP3  0.0 a  
MP4  NC 
0.0 a 107.9 b 

Configuration interaction  CID  NC 
NC 
NC 
0.0 a 101.4 b 
NC 

CISD  b 
NC 
NC 
NC 
NC 

Quadratic configuration interaction  QCISD  NC 
0.0 a 112.8 b 
NC 
NC 
0.0 a 104.9 b 
0.0 a 104.6 b 
0.0 a 96.1 b 
0.0 a 101.2 b 
0.0 a 100.5 b 
NC 
0.0 a 101.3 b 
NC 
NC 

QCISD(T)  0.0 a 106.3 b 
NC 
NC 

Coupled Cluster  CCD  NC 
NC 
NC 
NC 
0.0 a 106.3 b 
NC 
NC 
NC 
NC 
NC 
0.0 a 102.3 b 
NC 
NC 

CCSD  0.0 a  
CCSD(T)  0.0 a 106.5 b 
0.0 a  NC 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 65.9 b 
0.0 a 74.5 b 
0.0 a 68.7 b 
0.0 a 79.7 b 
0.0 a 72.8 b 
0.0 a 72.9 b 
density functional  B1B95  0.0 a 88.5 b 
0.0 a 88.5 b 

B3LYP  0.0 a 79.6 b 
0.0 a 82.5 b 
0.0 a 81.6 b 
0.0 a 87.9 b 
0.0 a 89.5 b 
0.0 a 89.7 b 

Moller Plesset perturbation  MP2  0.0 a 111.9 b 
0.0 a 104.0 b 
0.0 a 115.3 b 
0.0 a 108.6 b 
0.0 a 121.4 b 
0.0 a 121.4 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 21.2 b 
0.0 a  0.0 a 18.6 b 
0.0 a  0.0 a  0.0 a 18.6 b 
MP2FC// B3LYP/631G*  0.0 a 110.6 b 
0.0 a 115.1 b 
0.0 a 113.2 b 
0.0 a  0.0 a  0.0 a 113.2 b 

MP2FC// MP2FC/631G*  0.0 a  0.0 a  0.0 a 114.8 b 
0.0 a 113.2 b 
0.0 a 114.8 b 

MP4// HF/631G*  0.0 a 29.1 b 
0.0 a  0.0 a 26.3 b 
0.0 a 26.3 b 

MP4// B3LYP/631G*  0.0 a 103.2 b 
0.0 a 104.5 b 
0.0 a 104.5 b 

MP4// MP2/631G*  0.0 a  0.0 a 105.8 b 
0.0 a 105.8 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a 
CCSD(T)// HF/631G*  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  
CCSD// B3LYP/631G*  0.0 a 97.8 b 
0.0 a  0.0 a  0.0 a  
CCSD(T)// B3LYP/631G*  0.0 a 98.9 b 
0.0 a  0.0 a  0.0 a  
CCSD(T)//B3LYP/631G(2df,p)  0.0 a 101.7 b 
0.0 a 101.7 b 

CCSD// MP2FC/631G*  0.0 a  0.0 a  0.0 a  0.0 a 98.3 b 
0.0 a  
CCSD(T)// MP2FC/631G*  0.0 a  0.0 a  0.0 a  0.0 a 99.6 b 
0.0 a 
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.