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

a  CH_{3}CONH_{2}  60355  Acetamide  0.0  
b  CH_{3}CHNOH  107299  Acetaldoxime  215.9 
semiempirical  AM1  0.0 a 177.1 b 

PM3  0.0 a 198.5 b 

PM6  0.0 a 198.4 b 

MNDOd  0.0 a 120.9 b 

composite  G1  0.0 a 196.5 b 
G2MP2  0.0 a 196.9 b 

G2  0.0 a 198.0 b 

G3  0.0 a 197.7 b 

G3B3  0.0 a 211.3 b 

G3MP2  0.0 a 195.0 b 

G4  0.0 a 210.2 b 

CBSQ  0.0 a 214.0 b 

molecular mechanics  MM3  0.0 a 57.4 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 107.3 b 
0.0 a 234.5 b 
0.0 a 234.5 b 
0.0 a 245.8 b 
0.0 a 239.5 b 
0.0 a 243.6 b 
0.0 a 238.8 b 
0.0 a 239.6 b 
0.0 a 244.0 b 
0.0 a 235.0 b 
0.0 a 239.6 b 
0.0 a 236.6 b 
0.0 a 240.7 b 
0.0 a 239.6 b 

density functional  LSDA  0.0 a 117.0 b 
0.0 a 236.3 b 
0.0 a 236.3 b 
0.0 a 239.2 b 
0.0 a 215.4 b 
0.0 a 215.7 b 
0.0 a 217.8 b 
0.0 a 227.8 b 
0.0 a 222.9 b 
0.0 a 216.0 b 
0.0 a 213.1 b 
0.0 a 219.2 b 
0.0 a 215.3 b 
0.0 a 219.2 b 

BLYP  0.0 a 90.7 b 
0.0 a 202.0 b 
0.0 a 202.0 b 
0.0 a 207.4 b 
0.0 a 195.7 b 
0.0 a 196.3 b 
0.0 a 199.1 b 
b 
0.0 a 201.8 b 
0.0 a 198.1 b 
0.0 a 194.3 b 
0.0 a 200.9 b 
0.0 a 197.0 b 
0.0 a 200.9 b 

B1B95  0.0 a 105.1 b 
0.0 a 223.6 b 
0.0 a 223.6 b 
0.0 a 229.4 b 
0.0 a 215.1 b 
0.0 a 214.1 b 
0.0 a 216.2 b 
0.0 a 223.0 b 
0.0 a 218.4 b 
0.0 a 214.7 b 
0.0 a 211.3 b 
0.0 a 226.8 b 
0.0 a 214.8 b 
0.0 a 226.8 b 

B3LYP  0.0 a 99.2 b 
0.0 a 216.1 b 
0.0 a 216.1 b 
0.0 a 222.3 b 
0.0 a 209.2 b 
0.0 a 209.8 b 
0.0 a 212.3 b 
0.0 a 218.8 b 
0.0 a 214.2 b 
0.0 a 211.1 b 
0.0 a 216.9 b 
0.0 a 206.8 b 
b 
0.0 a 0.1 b 
0.0 a 214.2 b 
b 

B3LYPultrafine  0.0 a 209.2 b 

B3PW91  0.0 a 104.4 b 
0.0 a 223.8 b 
0.0 a 223.8 b 
0.0 a 229.1 b 
0.0 a 213.7 b 
0.0 a 214.2 b 
0.0 a 216.0 b 
0.0 a 223.4 b 
0.0 a 218.7 b 
0.0 a 214.6 b 
0.0 a 211.2 b 
0.0 a 216.6 b 
0.0 a 212.9 b 
0.0 a 216.6 b 

mPW1PW91  0.0 a 105.7 b 
0.0 a 226.5 b 
0.0 a 226.8 b 
0.0 a 232.3 b 
0.0 a 216.4 b 
0.0 a 217.0 b 
0.0 a 218.9 b 
0.0 a 229.7 b 
0.0 a 221.0 b 
0.0 a 217.2 b 
0.0 a 213.9 b 
0.0 a 219.0 b 
0.0 a 215.5 b 
0.0 a 219.0 b 

PBEPBE  0.0 a 99.2 b 
0.0 a 213.6 b 
0.0 a 213.6 b 
0.0 a 218.8 b 
0.0 a 203.1 b 
0.0 a 203.7 b 
0.0 a 206.1 b 
0.0 a 213.7 b 
0.0 a 209.1 b 
0.0 a 203.8 b 
0.0 a 210.2 b 
0.0 a 201.3 b 
0.0 a 206.6 b 
0.0 a 203.0 b 
0.0 a 207.1 b 
0.0 a 206.6 b 

Moller Plesset perturbation  MP2  0.0 a 107.2 b 
0.0 a 215.6 b 
0.0 a 215.6 b 
0.0 a 220.3 b 
0.0 a 219.0 b 
0.0 a 230.7 b 
0.0 a 221.4 b 
0.0 a 225.8 b 
0.0 a 217.4 b 
0.0 a 219.8 b 
b 

MP2=FULL  0.0 a 215.7 b 
0.0 a 220.4 b 
0.0 a 221.0 b 
0.0 a  0.0 a 222.5 b 
0.0 a 218.1 b 

MP3  0.0 a 207.7 b 

MP4  NC 
NC 
NC 

Configuration interaction  CID  0.0 a  
CISD  0.0 a  
Quadratic configuration interaction  QCISD  0.0 a 196.2 b 
NC 
NC 
0.0 a 208.7 b 
0.0 a 208.4 b 
NC 
0.0 a 219.1 b 
NC 

Coupled Cluster  CCD  NC 
NC 
NC 
0.0 a 206.8 b 
NC 
NC 
NC 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  NC 
0.0 a 234.1 b 
NC 
0.0 a 233.1 b 
NC 
0.0 a 234.8 b 
density functional  B1B95  0.0 a 222.1 b 
0.0 a 216.9 b 

B3LYP  0.0 a 209.1 b 
0.0 a 207.2 b 
0.0 a 205.5 b 
0.0 a 204.9 b 
0.0 a 216.6 b 
0.0 a 216.8 b 

Moller Plesset perturbation  MP2  0.0 a 205.8 b 
0.0 a 217.5 b 
0.0 a 202.1 b 
0.0 a 213.4 b 
0.0 a 212.0 b 
0.0 a 211.7 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 215.2 b 
0.0 a 205.4 b 
0.0 a 210.0 b 
0.0 a 208.3 b 
0.0 a 210.0 b 
MP2FC// B3LYP/631G*  0.0 a  0.0 a 216.5 b 
0.0 a 222.1 b 
0.0 a 220.3 b 
0.0 a 222.1 b 

MP2FC// MP2FC/631G*  0.0 a 224.0 b 
0.0 a 214.0 b 
0.0 a 218.4 b 
0.0 a 216.1 b 
0.0 a 218.4 b 

MP4// HF/631G*  0.0 a 206.3 b 
0.0 a 195.3 b 
0.0 a 201.5 b 
0.0 a 201.5 b 

MP4// B3LYP/631G*  0.0 a 207.0 b 
0.0 a 213.5 b 
0.0 a 213.5 b 

MP4// MP2/631G*  0.0 a 216.8 b 
0.0 a 209.9 b 
0.0 a 209.9 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 192.4 b 
0.0 a 200.0 b 
0.0 a 200.0 b 

CCSD(T)// HF/631G*  0.0 a 189.9 b 
0.0 a 196.6 b 
0.0 a 196.6 b 

CCSD// B3LYP/631G*  0.0 a  0.0 a 203.2 b 

CCSD(T)// B3LYP/631G*  0.0 a  0.0 a 200.1 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 209.0 b 
0.0 a 209.0 b 

CCSD// MP2FC/631G*  0.0 a 214.4 b 
NC 
0.0 a 209.1 b 
0.0 a 204.0 b 
0.0 a 209.1 b 

CCSD(T)// MP2FC/631G*  0.0 a 209.9 b 
NC 
NC 
0.0 a 200.5 b 
NC 
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.