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

a  CH_{3}CHO  75070  Acetaldehyde  0.0  
b  CH_{2}CHOH  557755  ethenol  42.7  
c  C_{2}H_{4}O  75218  Ethylene oxide  118.1 
semiempirical  AM1  0.0 a 176.7 b 136.4 c 

PM3  0.0 a 54.9 b 151.6 c 

PM6  0.0 a 19.8 b 121.4 c 

MNDOd  0.0 a 111.9 c 

composite  G1  0.0 a 132.7 c 
G2MP2  0.0 a 131.1 c 

G2  0.0 a 1814.5 b 131.9 c 

G3  0.0 a 132.5 c 

G3B3  0.0 a 44.5 b 118.5 c 

G3MP2  0.0 a 49.7 b 133.2 c 

G4  0.0 a 46.3 b 117.3 c 

CBSQ  0.0 a 118.7 c 

molecular mechanics  MM3  0.0 a 166.1 c 
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  ccpCVDZ  ccpCVTZ  

hartree fock  HF  0.0 a 76.4 b 48.7 c 
0.0 a 36.9 b 145.5 c 
0.0 a 36.9 b 145.5 c 
0.0 a 41.3 b 156.8 c 
0.0 a 59.8 b 131.5 c 
0.0 a 72.8 b 138.1 c 
0.0 a 55.7 b 136.4 c 
0.0 a 60.1 b 130.9 c 
0.0 a 54.1 b 132.3 c 
0.0 a 58.1 b 138.2 c 
0.0 a 52.8 b 132.2 c 
0.0 a 52.4 b 132.2 c 
0.0 a 53.6 b 134.9 c 
0.0 a 52.0 b 131.3 c 
0.0 a 52.8 b 132.2 c 
NC 
NC 

density functional  LSDA  0.0 a 54.9 b 36.2 c 
0.0 a 42.4 b 123.4 c 
0.0 a 42.4 b 123.4 c 
0.0 a 45.0 b 123.3 c 
0.0 a 52.0 b 93.0 c 
0.0 a 40.6 b 93.2 c 
0.0 a 36.4 b 95.0 c 
0.0 a 51.5 b 103.5 c 
0.0 a 34.5 b 102.2 c 
0.0 a 37.0 b 90.2 c 
0.0 a 35.8 b 97.9 c 
0.0 a 29.7 b 95.2 c 
0.0 a 29.7 b 93.1 c 
0.0 a 29.7 b 95.2 c 

BLYP  0.0 a 67.1 b 58.7 c 
0.0 a 55.4 b 136.5 c 
0.0 a 55.4 b 136.5 c 
0.0 a 56.3 b 138.2 c 
0.0 a 66.6 b 120.1 c 
0.0 a 55.3 b 120.0 c 
0.0 a 49.6 b 121.8 c 
0.0 a 64.3 b 130.0 c 
0.0 a 48.8 b 128.5 c 
0.0 a 51.7 b 118.2 c 
0.0 a 50.0 b 124.8 c 
0.0 a 44.6 b 123.3 c 
0.0 a 119.2 c 
0.0 a 44.6 b 123.3 c 

B1B95  0.0 a 70.0 b 44.8 c 
0.0 a 48.4 b 124.3 c 
0.0 a 48.4 b 124.3 c 
0.0 a 49.9 b 127.8 c 
0.0 a 57.1 b 100.8 c 
0.0 a 51.2 b 101.0 c 
0.0 a 46.6 b 102.4 c 
0.0 a 62.9 b 109.3 c 
0.0 a 46.2 b 107.9 c 
0.0 a 98.4 c 
0.0 a 47.9 b 106.0 c 
0.0 a 35.3 b 101.1 c 
0.0 a 101.4 c 
0.0 a 35.3 b 101.1 c 
NC 
NC 

B3LYP  0.0 a 69.0 b 53.8 c 
0.0 a 51.1 b 136.7 c 
0.0 a 51.2 b 136.7 c 
0.0 a 52.3 b 139.5 c 
0.0 a 65.8 b 118.0 c 
0.0 a 54.0 b 117.8 c 
0.0 a 48.6 b 119.6 c 
0.0 a 64.0 b 127.1 c 
0.0 a 47.7 b 125.6 c 
0.0 a 50.9 b 116.3 c 
0.0 a 119.4 c 
0.0 a 49.4 b 122.8 c 
0.0 a 43.7 b 120.5 c 
0.0 a 42.4 b 118.2 c 
0.0 a 42.0 b 118.6 c 
0.0 a 43.7 b 120.5 c 
NC 
NC 

B3LYPultrafine  0.0 a 65.8 b 117.9 c 

B3PW91  0.0 a 71.6 b 49.9 c 
0.0 a 49.2 b 129.7 c 
0.0 a 49.2 b 129.7 c 
0.0 a 51.2 b 132.3 c 
0.0 a 64.3 b 107.7 c 
0.0 a 52.2 b 107.6 c 
0.0 a 47.7 b 108.6 c 
0.0 a 63.7 b 115.6 c 
0.0 a 47.0 b 114.2 c 
0.0 a 49.5 b 105.6 c 
0.0 a 49.1 b 112.1 c 
0.0 a 43.0 b 108.3 c 
0.0 a 107.6 c 
0.0 a 43.0 b 108.3 c 

mPW1PW91  0.0 a 71.7 b 47.4 c 
0.0 a 44.5 b 128.0 c 
0.0 a 47.8 b 127.8 c 
0.0 a 50.2 b 131.2 c 
0.0 a 61.1 b 105.8 c 
0.0 a 48.7 b 105.7 c 
0.0 a 44.3 b 107.1 c 
0.0 a 61.0 b 113.8 c 
0.0 a 47.0 b 112.4 c 
0.0 a 49.3 b 103.7 c 
0.0 a 46.0 b 110.6 c 
0.0 a 39.9 b 106.7 c 
0.0 a 106.3 c 
0.0 a 39.9 b 106.7 c 

PBEPBE  0.0 a 68.0 b 50.9 c 
0.0 a 53.2 b 126.5 c 
0.0 a 53.3 b 126.5 c 
0.0 a 55.2 b 129.2 c 
0.0 a 64.5 b 105.7 c 
0.0 a 52.6 b 105.6 c 
0.0 a 48.0 b 107.3 c 
0.0 a 63.6 b 114.4 c 
0.0 a 47.1 b 113.1 c 
0.0 a 49.2 b 102.9 c 
0.0 a 105.8 c 
0.0 a 48.7 b 110.3 c 
0.0 a 42.5 b 106.9 c 
0.0 a 104.8 c 
0.0 a 104.8 c 
0.0 a 42.5 b 106.9 c 

Moller Plesset perturbation  MP2  0.0 a 107.4 b 99.1 c 
0.0 a 62.2 b 151.9 c 
0.0 a 62.2 b 151.9 c 
0.0 a 62.7 b 153.4 c 
0.0 a 61.2 b 116.3 c 
0.0 a 73.0 b 124.3 c 
0.0 a 54.2 b 122.1 c 
0.0 a 54.7 b 110.8 c 
0.0 a 57.4 b 125.7 c 
b 
0.0 a 48.2 b 117.2 c 
0.0 a 45.1 b 111.4 c 
NC 
NC 

MP2=FULL  NC 
0.0 a 62.1 b 151.8 c 
NC 
NC 
b 
0.0 a 61.2 b 116.1 c 
0.0 a 54.8 b 115.6 c 
0.0 a 72.7 b 123.9 c 
0.0 a 54.0 b 121.6 c 
NC 
0.0 a 57.3 b 125.6 c 
b 
NC 
NC 
NC 

MP3  0.0 a 1245.4 b 113.6 c 

MP4  NC 
0.0 a 72.5 b 122.4 c 

Configuration interaction  CID  NC 
NC 
NC 
0.0 a 67.2 b 116.8 c 
NC 

CISD  b 
NC 
NC 
0.0 a 68.4 b 118.2 c 
NC 

Quadratic configuration interaction  QCISD  NC 
0.0 a 52.7 b 146.0 c 
NC 
NC 
0.0 a 67.8 b 120.7 c 
0.0 a 59.0 b 119.6 c 
0.0 a 53.2 b 119.4 c 
0.0 a 71.3 b 128.0 c 
0.0 a 54.8 b 125.4 c 
NC 
0.0 a 57.8 b 129.3 c 

QCISD(T)  0.0 a 66.9 b 119.8 c 
NC 
NC 

Coupled Cluster  CCD  NC 
NC 
NC 
NC 
0.0 a 64.5 b 116.2 c 
NC 
NC 
NC 
NC 
NC 
0.0 a 54.0 b 124.6 c 
NC 
NC 

CCSD  0.0 a 65.9 b 118.9 c 
NC 
NC 

CCSD(T)  0.0 a 66.4 b 119.3 c 
0.0 a 118.4 c 
NC 
NC 

CCSD(T)=FULL  NC 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 48.2 b 144.1 c 
0.0 a 80.8 b 123.0 c 
0.0 a 41.9 b 146.3 c 
0.0 a 70.7 b 130.6 c 
0.0 a 36.0 b 152.9 c 
0.0 a 36.2 b 152.8 c 
density functional  B1B95  0.0 a 47.4 b 109.1 c 
0.0 a 62.9 b 87.6 c 

B3LYP  0.0 a 50.2 b 122.9 c 
0.0 a 67.0 b 108.8 c 
0.0 a 47.3 b 128.7 c 
0.0 a 61.2 b 117.9 c 
0.0 a 41.4 b 134.3 c 
0.0 a 41.9 b 134.4 c 

Moller Plesset perturbation  MP2  0.0 a 62.8 b 137.6 c 
0.0 a 77.3 b 108.0 c 
0.0 a 57.7 b 140.2 c 
0.0 a 67.8 b 114.5 c 
0.0 a 51.5 b 148.6 c 
0.0 a 51.8 b 148.5 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 52.4 b 123.1 c 
0.0 a 138.7 c 
0.0 a 50.7 b 124.3 c 
0.0 a 131.9 c 
0.0 a 122.4 c 
0.0 a 50.7 b 124.3 c 
MP2FC// B3LYP/631G*  0.0 a 46.7 b 109.7 c 
0.0 a 57.4 b 125.0 c 
0.0 a 44.9 b 110.7 c 
0.0 a 117.1 c 
0.0 a 108.8 c 
0.0 a 44.9 b 110.7 c 

MP2FC// MP2FC/631G*  0.0 a 114.3 c 
0.0 a 130.3 c 
0.0 a 105.9 b 115.5 c 
0.0 a 102.6 b 122.2 c 
0.0 a 105.9 b 115.5 c 

MP4// HF/631G*  0.0 a 56.5 b 128.6 c 
0.0 a 142.7 c 
0.0 a 54.0 b 130.1 c 
0.0 a 54.0 b 130.1 c 

MP4// B3LYP/631G*  0.0 a 61.5 b 130.3 c 
0.0 a 48.4 b 116.3 c 
0.0 a 48.4 b 116.3 c 

MP4// MP2/631G*  0.0 a 119.7 c 
0.0 a 102.4 b 121.2 c 
0.0 a 102.4 b 121.2 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 128.0 c 
0.0 a 141.5 c 
0.0 a 129.0 c 
0.0 a 135.5 c 
0.0 a 129.0 c 

CCSD(T)// HF/631G*  0.0 a 127.8 c 
0.0 a 142.6 c 
0.0 a 129.0 c 
0.0 a 135.8 c 
0.0 a 129.0 c 

CCSD// B3LYP/631G*  0.0 a 46.9 b 114.2 c 
0.0 a 127.2 c 
0.0 a 115.1 c 
0.0 a 115.1 c 

CCSD(T)// B3LYP/631G*  0.0 a 46.1 b 113.8 c 
0.0 a 128.2 c 
0.0 a 114.8 c 
0.0 a 114.8 c 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 44.5 b 115.0 c 
0.0 a 44.5 b 115.0 c 

CCSD// MP2FC/631G*  0.0 a 118.4 c 
0.0 a 132.2 c 
0.0 a 119.4 c 
0.0 a 103.6 b 125.0 c 
0.0 a 119.4 c 

CCSD(T)// MP2FC/631G*  0.0 a 118.4 c 
0.0 a 133.4 c 
0.0 a 119.5 c 
0.0 a 103.8 b 125.4 c 
0.0 a 119.5 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.