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

a  C_{4}H_{7}NO  616455  2Pyrrolidinone  0.0  
b  C_{4}H_{7}NO  79390  Methacrylamide  39.7  
c  C_{4}H_{7}NO  1120645  Oxazole, 4,5dihydro2methyl  66.9  
d  C_{4}H_{7}NO  62957602  Ethoxyacetonitrile  127.9 
semiempirical  AM1  0.0 a 52.6 b 90.2 c 363.1 d 

PM3  0.0 a 65.5 b 72.9 c 148.5 d 

PM6  0.0 a 44.0 b 72.5 c 140.6 d 

MNDOd  0.0 a 83.7 b 50.6 c 

composite  G1  0.0 a 7.9 b 58.6 c 204.5 d 
G2MP2  0.0 a 9.2 b 61.7 c 201.1 d 

G2  0.0 a 9.1 b 62.5 c 201.0 d 

G3  0.0 a 81.3 b 25.9 c 290.8 d 

G3B3  0.0 a 27.1 b 68.6 c 

G3MP2  0.0 a 5.4 b 62.4 c 

G4  0.0 a 26.8 b 67.8 c 120.0 d 

CBSQ  0.0 a 122.8 d 

molecular mechanics  DREIDING  c 
MM3  0.0 a 131.0 b 91.5 c 
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 184.5 b 0.9 c 
0.0 a 50.7 b 97.6 c 
0.0 a 50.7 b 97.6 c 
0.0 a 27.4 b 109.6 c 
0.0 a 44.5 b 77.6 c 
0.0 a 46.5 b 76.8 c 
0.0 a 38.1 b 79.7 c 
0.0 a 43.7 b 73.7 c 
0.0 a 36.5 b 75.5 c 
0.0 a 39.9 b 77.9 c 
0.0 a 74.9 c 
0.0 a 40.5 b 78.2 c 
0.0 a 35.4 b 74.7 c 
0.0 a 74.9 c 

density functional  LSDA  0.0 a 179.1 b 13.2 c 
0.0 a 82.8 b 106.1 c 
0.0 a 82.8 b 106.1 c 
0.0 a 61.0 b 110.9 c 
0.0 a 80.6 b 75.3 c 
0.0 a 74.0 b 80.6 c 
0.0 a 69.0 b 86.0 c 
0.0 a 73.6 b 88.5 c 
0.0 a 64.3 b 91.6 c 
0.0 a 74.2 b 79.5 c 
0.0 a 73.5 b 84.8 c 
0.0 a 62.1 b 85.9 c 
0.0 a 68.5 b 88.0 c 
0.0 a 62.1 b 85.9 c 

BLYP  0.0 a 135.4 b 12.8 c 
0.0 a 43.8 b 76.6 c 
0.0 a  0.0 a 18.6 b 83.9 c 
0.0 a 35.7 b 57.1 c 
0.0 a 29.8 b 62.6 c 
0.0 a 23.3 b 68.9 c 
0.0 a  0.0 a 20.0 b 71.8 c 
0.0 a 28.9 b 62.2 c 
0.0 a 28.8 b 67.5 c 
0.0 a 16.6 b 68.3 c 
0.0 a 24.0 b 72.4 c 
0.0 a 16.6 b 68.3 c 

B1B95  0.0 a 161.6 b 3.6 c 
0.0 a 66.6 b 95.9 c 
0.0 a 66.7 b 95.9 c 
0.0 a 42.4 b 103.2 c 
0.0 a 62.8 b 69.6 c 
0.0 a 54.4 b 74.2 c 
0.0 a 49.7 b 78.7 c 
0.0 a 55.1 b 77.9 c 
0.0 a 46.8 b 81.1 c 
0.0 a 54.5 b 71.9 c 
0.0 a 53.3 b 76.6 c 
0.0 a 47.4 b 76.9 c 
0.0 a 51.3 b 80.2 c 
0.0 a 47.4 b 76.9 c 

B3LYP  0.0 a 152.5 b 4.6 c 
0.0 a 52.9 b 87.3 c 
0.0 a 52.9 b 87.3 c 
0.0 a 28.5 b 94.9 c 
0.0 a 47.6 b 63.8 c 
0.0 a 41.1 b 69.2 c 
0.0 a 35.2 b 74.7 c 
0.0 a 39.2 b 74.1 c 
0.0 a 31.4 b 77.4 c 
0.0 a 39.7 b 68.1 c 
0.0 a 28.7 b 74.4 c 
0.0 a 39.5 b 73.1 c 
0.0 a 28.3 b 73.4 c 
0.0 a 34.9 b 77.2 c 
0.0 a 28.3 b 73.4 c 

B3LYPultrafine  0.0 a 47.6 b 63.8 c 

B3PW91  0.0 a 163.5 b 3.2 c 
0.0 a 68.1 b 98.6 c 
0.0 a 68.1 b 98.6 c 
0.0 a 43.6 b 104.2 c 
0.0 a 63.1 b 71.2 c 
0.0 a 56.1 b 76.6 c 
0.0 a 51.6 b 80.8 c 
0.0 a 56.2 b 80.3 c 
0.0 a 47.8 b 
0.0 a 55.2 b 74.4 c 
0.0 a 55.0 b 78.8 c 
0.0 a 45.8 b 78.7 c 
0.0 a 51.8 b 81.6 c 
0.0 a 45.8 b 78.7 c 

mPW1PW91  0.0 a 169.5 b 4.9 c 
0.0 a 72.6 b 100.8 c 
0.0 a 73.0 b 101.2 c 
0.0 a 48.2 b 107.0 c 
0.0 a 67.7 b 72.9 c 
0.0 a 60.5 b 78.3 c 
0.0 a 55.9 b 82.7 c 
0.0 a 61.0 b 81.6 c 
0.0 a 52.2 b 84.8 c 
0.0 a 59.6 b 75.8 c 
0.0 a 59.1 b 80.2 c 
0.0 a 45.2 b 74.9 c 
0.0 a 56.1 b 82.9 c 
0.0 a 45.2 b 74.9 c 

PBEPBE  0.0 a 153.5 b 1.2 c 
0.0 a 66.3 b 91.1 c 
0.0 a 66.3 b 91.1 c 
0.0 a 39.8 b 97.3 c 
0.0 a 58.0 b 67.7 c 
0.0 a 51.4 b 73.2 c 
0.0 a 46.0 b 78.8 c 
0.0 a 51.3 b 77.9 c 
0.0 a 42.9 b 81.3 c 
0.0 a 51.0 b 71.2 c 
0.0 a 40.9 b 78.1 c 
0.0 a 50.5 b 76.5 c 
0.0 a 40.9 b 76.9 c 
0.0 a 46.5 b 80.1 c 
0.0 a 40.9 b 76.9 c 

PBEPBEultrafine  0.0 a 58.1 b 67.8 c 

Moller Plesset perturbation  MP2  0.0 a 135.4 b 3.0 c 
0.0 a 41.6 b 83.0 c 
0.0 a 41.6 b 83.0 c 
0.0 a 16.4 b 91.6 c 
0.0 a 50.3 b 75.3 c 
0.0 a 52.2 b 80.7 c 
0.0 a 46.2 b 83.4 c 
0.0 a 53.5 b 76.7 c 
0.0 a 47.4 b 81.0 c 
0.0 a  
MP2=FULL  0.0 a  0.0 a  0.0 a  0.0 a 55.9 b 71.5 c 
0.0 a  0.0 a  0.0 a 53.0 b 81.8 c 
0.0 a 47.1 b 84.5 c 
0.0 a  
MP3  0.0 a 52.4 b 64.4 c 

Configuration interaction  CID  0.0 a  0.0 a  
CISD  0.0 a  0.0 a  
Quadratic configuration interaction  QCISD  0.0 a 78.3 c 
0.0 a  0.0 a  0.0 a  
Coupled Cluster  CCD  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 42.9 b 102.4 c 
0.0 a 68.2 b 67.9 c 
0.0 a 35.2 b 101.6 c 
0.0 a 52.4 b 69.3 c 
0.0 a 31.9 b 108.0 c 
0.0 a 32.3 b 108.2 c 
density functional  B1B95  0.0 a 61.3 b 102.0 c 
0.0 a 81.0 b 70.3 c 

B3LYP  0.0 a 42.6 b 89.6 c 
0.0 a 60.5 b 62.3 c 
0.0 a 32.9 b 88.4 c 
0.0 a 45.7 b 63.3 c 
0.0 a 32.0 b 94.6 c 
0.0 a 32.0 b 94.6 c 

Moller Plesset perturbation  MP2  0.0 a 27.7 b 88.6 c 
0.0 a 67.1 b 66.6 c 
0.0 a 18.2 b 88.1 c 
0.0 a 51.7 b 67.9 c 
0.0 a 17.3 b 95.4 c 
0.0 a 17.2 b 95.2 c 
MP2=FULL  NC 
NC 
ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 51.8 b 140.4 c 
0.0 a 60.2 b 130.4 c 
0.0 a 60.2 b 130.4 c 

MP2FC// B3LYP/631G*  0.0 a 52.8 b 19.8 c 

MP2FC// MP2FC/631G*  0.0 a 41.4 b 81.2 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.