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 
composite  G1  0.0 a 212.9 b 

G2MP2  0.0 a 213.4 b 

G2  0.0 a 214.2 b 

G3  0.0 a 214.1 b 

G3B3  0.0 a 212.5 b 

G3MP2  0.0 a 211.4 b 

CBSQ  0.0 a 215.3 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 107.2 b 
0.0 a 233.7 b 
0.0 a 233.7 b 
0.0 a 245.4 b 
0.0 a 240.8 b 
0.0 a 241.4 b 
0.0 a 244.3 b 
0.0 a 239.6 b 
0.0 a 240.3 b 
0.0 a 245.0 b 
0.0 a 239.7 b 
0.0 a 235.3 b 
0.0 a 240.6 b 
0.0 a 237.8 b 
0.0 a 241.7 b 
0.0 a 240.6 b 

density functional  LSDA  0.0 a 117.7 b 
0.0 a 236.1 b 
0.0 a 236.1 b 
0.0 a 239.0 b 
0.0 a 216.5 b 
0.0 a 216.7 b 
0.0 a 218.4 b 
0.0 a 228.5 b 
0.0 a 223.6 b 
0.0 a 217.1 b 
0.0 a 214.3 b 
0.0 a 220.1 b 
0.0 a 216.1 b 
0.0 a 220.1 b 

SVWN  0.0 a 236.1 b 
0.0 a 216.5 b 
0.0 a 218.4 b 

BLYP  0.0 a 90.8 b 
0.0 a 201.8 b 
0.0 a 201.8 b 
0.0 a 207.1 b 
0.0 a 196.3 b 
0.0 a 197.3 b 
0.0 a 199.9 b 
0.0 a 202.9 b 
0.0 a 198.8 b 
0.0 a 194.9 b 
0.0 a 202.1 b 
0.0 a 197.8 b 
0.0 a 202.1 b 

B1B95  0.0 a 105.2 b 
0.0 a 223.2 b 
0.0 a 223.2 b 
0.0 a 229.1 b 
0.0 a 216.1 b 
0.0 a 215.4 b 
0.0 a 216.9 b 
0.0 a 224.1 b 
0.0 a 219.4 b 
0.0 a 216.1 b 
0.0 a 212.3 b 
0.0 a 228.0 b 
0.0 a 215.9 b 
0.0 a 228.0 b 

B3LYP  0.0 a 99.3 b 
0.0 a 215.7 b 
0.0 a 215.7 b 
0.0 a 222.0 b 
0.0 a 210.3 b 
0.0 a 211.1 b 
0.0 a 213.0 b 
0.0 a 219.9 b 
0.0 a 215.2 b 
0.0 a 211.9 b 
0.0 a 217.8 b 
0.0 a 207.4 b 
0.0 a 0.2 b 
0.0 a 215.0 b 

B3LYPultrafine  0.0 a 210.5 b 
0.0 a 214.8 b 

B3PW91  0.0 a 104.6 b 
0.0 a 223.4 b 
0.0 a 223.4 b 
0.0 a 228.8 b 
0.0 a 215.0 b 
0.0 a 215.3 b 
0.0 a 216.8 b 
0.0 a 224.4 b 
0.0 a 219.7 b 
0.0 a 215.8 b 
0.0 a 212.0 b 
0.0 a 217.7 b 
0.0 a 213.8 b 
0.0 a 217.7 b 

mPW1PW91  0.0 a 105.9 b 
0.0 a 226.1 b 
0.0 a 226.3 b 
0.0 a 232.0 b 
0.0 a 217.6 b 
0.0 a 218.1 b 
0.0 a 219.6 b 
0.0 a 230.6 b 
0.0 a 222.0 b 
0.0 a 218.3 b 
0.0 a 214.7 b 
0.0 a 220.1 b 
0.0 a 216.4 b 
0.0 a 220.1 b 

M062X  0.0 a 215.5 b 

PBEPBE  0.0 a 99.4 b 
0.0 a 213.3 b 
0.0 a 213.3 b 
0.0 a 218.6 b 
0.0 a 204.1 b 
0.0 a 205.3 b 
0.0 a 206.9 b 
0.0 a 214.8 b 
0.0 a 210.3 b 
0.0 a 204.8 b 
0.0 a 211.1 b 
0.0 a 202.1 b 
0.0 a 207.8 b 
0.0 a 203.9 b 
0.0 a 208.1 b 
0.0 a 207.8 b 

PBEPBEultrafine  0.0 a 204.2 b 

PBE1PBE  0.0 a 217.7 b 

TPSSh  0.0 a 206.2 b 

Moller Plesset perturbation  MP2  0.0 a 107.0 b 
0.0 a 215.1 b 
0.0 a 215.1 b 
0.0 a 220.1 b 
0.0 a 219.6 b 
0.0 a 230.7 b 
0.0 a 221.5 b 
0.0 a 226.4 b 
0.0 a 220.2 b 
0.0 a 217.5 b 
0.0 a 223.1 b 
0.0 a 221.0 b 

MP2=FULL  0.0 a 215.2 b 
0.0 a 221.1 b 
0.0 a 221.1 b 
0.0 a 222.6 b 
0.0 a 218.2 b 
0.0 a 226.1 b 

MP3  0.0 a 207.9 b 

MP3=FULL  0.0 a 209.3 b 
0.0 a 209.9 b 

B2PLYP  0.0 a 215.0 b 
0.0 a 218.7 b 

Quadratic configuration interaction  QCISD  0.0 a 195.7 b 
0.0 a 208.9 b 
0.0 a 208.9 b 
0.0 a 219.1 b 

Coupled Cluster  CCD  0.0 a 207.0 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 234.6 b 
0.0 a 233.4 b 
0.0 a 234.7 b 

density functional  B1B95  0.0 a 221.9 b 
0.0 a 218.1 b 

B3LYP  0.0 a 208.8 b 
0.0 a 207.8 b 
0.0 a 205.3 b 
0.0 a 205.6 b 
0.0 a 216.3 b 
0.0 a 216.5 b 

Moller Plesset perturbation  MP2  0.0 a 205.5 b 
0.0 a 217.9 b 
0.0 a 201.9 b 
0.0 a 213.3 b 
0.0 a 211.6 b 
0.0 a 211.3 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 231.6 b 
0.0 a 221.9 b 
0.0 a 226.5 b 
0.0 a 224.8 b 
0.0 a 226.5 b 

MP2FC// B3LYP/631G*  0.0 a 217.6 b 
0.0 a 223.3 b 
0.0 a 221.4 b 
0.0 a 223.3 b 

MP2FC// MP2FC/631G*  0.0 a 227.6 b 
0.0 a 217.6 b 
0.0 a 222.0 b 
0.0 a 219.7 b 
0.0 a 223.2 b 
0.0 a 222.0 b 

MP4// HF/631G*  0.0 a 222.8 b 
0.0 a 211.7 b 
0.0 a 218.0 b 
0.0 a 218.0 b 

MP4// B3LYP/631G*  0.0 a 208.1 b 
0.0 a 214.7 b 
0.0 a 214.7 b 

MP4// MP2/631G*  0.0 a 220.4 b 
0.0 a 213.5 b 
0.0 a 213.5 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 208.8 b 
0.0 a 216.4 b 
0.0 a 216.4 b 

CCSD(T)// HF/631G*  0.0 a 206.3 b 
0.0 a 213.0 b 
0.0 a 213.0 b 

CCSD// B3LYP/631G*  0.0 a 204.3 b 

CCSD(T)// B3LYP/631G*  0.0 a 201.2 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 209.9 b 
0.0 a 209.9 b 

CCSD// MP2FC/631G*  0.0 a 218.0 b 
0.0 a 212.7 b 
0.0 a 207.6 b 
0.0 a 214.1 b 
0.0 a 212.7 b 

CCSD(T)// MP2FC/631G*  0.0 a 213.5 b 
0.0 a 204.1 b 
0.0 a 209.5 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.