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  C_{2}H_{4}O  75218  Ethylene oxide  120.1  
c  CH_{2}CHOH  557755  ethenol 
composite  G1  0.0 a 122.5 b 

G2MP2  0.0 a 120.8 b 

G2  0.0 a 121.6 b 1809.2 c 

G3  0.0 a 122.2 b 2171.4 c 

G3B3  0.0 a 120.5 b 

G3MP2  0.0 a 122.9 b 44.4 c 

CBSQ  0.0 a 120.8 b 1829.4 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 51.0 b 77.0 c 
0.0 a 147.4 b 37.7 c 
0.0 a 147.4 b 37.7 c 
0.0 a 158.7 b 42.0 c 
0.0 a 133.6 b 60.5 c 
0.0 a 135.1 b 55.1 c 
0.0 a 140.2 b 73.5 c 
0.0 a 138.4 b 56.3 c 
0.0 a 132.9 b 60.8 c 
0.0 a 134.3 b 54.8 c 
0.0 a 137.2 b 54.6 c 
0.0 a 140.2 b 58.7 c 
0.0 a 134.2 b 53.5 c 
0.0 a 134.2 b 53.0 c 
0.0 a 136.8 b 54.2 c 
0.0 a 133.3 b 52.7 c 
0.0 a 134.2 b 53.5 c 

density functional  LSDA  0.0 a 38.3 b 55.9 c 
0.0 a 125.1 b 43.2 c 
0.0 a 125.1 b 43.2 c 
0.0 a 125.0 b 45.7 c 
0.0 a 95.0 b 52.8 c 
0.0 a 95.2 b 41.3 c 
0.0 a 97.0 b 37.2 c 
0.0 a 105.4 b 52.2 c 
0.0 a 104.1 b 35.2 c 
0.0 a 92.2 b 37.7 c 
0.0 a 99.8 b 36.5 c 
0.0 a 97.1 b 30.4 c 
0.0 a 95.1 b 30.4 c 
0.0 a 97.1 b 30.4 c 

SVWN  0.0 a 125.1 b 43.2 c 
0.0 a 95.0 b 52.8 c 
0.0 a 97.0 b 37.2 c 

BLYP  0.0 a 60.9 b 67.9 c 
0.0 a 138.2 b 56.2 c 
0.0 a 138.2 b 56.2 c 
0.0 a 139.9 b 57.0 c 
0.0 a 122.0 b 67.3 c 
0.0 a 121.9 b 56.0 c 
0.0 a 123.8 b 50.3 c 
0.0 a 131.9 b 65.0 c 
0.0 a 130.4 b 49.5 c 
0.0 a 120.1 b 52.4 c 
0.0 a 126.7 b 50.6 c 
0.0 a 125.2 b 45.3 c 
0.0 a 121.0 b 
0.0 a 125.2 b 45.3 c 

B1B95  0.0 a 47.0 b 70.8 c 
0.0 a 126.1 b 49.1 c 
0.0 a 126.1 b 49.1 c 
0.0 a 129.7 b 50.6 c 
0.0 a 102.9 b 57.9 c 
0.0 a 103.1 b 51.9 c 
0.0 a 104.5 b 47.3 c 
0.0 a 111.3 b 63.7 c 
0.0 a 109.9 b 47.0 c 
0.0 a 100.5 b 
0.0 a 108.0 b 48.5 c 
0.0 a 103.1 b 36.0 c 
0.0 a 103.4 b 
0.0 a 103.1 b 36.0 c 

B3LYP  0.0 a 56.0 b 69.9 c 
0.0 a 138.4 b 51.9 c 
0.0 a 138.4 b 51.9 c 
0.0 a 141.3 b 52.9 c 
0.0 a 119.9 b 66.6 c 
0.0 a 119.8 b 54.7 c 
0.0 a 121.6 b 49.3 c 
0.0 a 129.1 b 64.7 c 
0.0 a 127.6 b 48.4 c 
0.0 a 118.2 b 51.6 c 
0.0 a 121.4 b 
0.0 a 127.1 b 47.1 c 
0.0 a 124.7 b 50.1 c 
0.0 a 122.5 b 44.4 c 
0.0 a 120.2 b 43.1 c 
0.0 a 120.5 b 42.7 c 
0.0 a 122.5 b 44.4 c 

B3LYPultrafine  0.0 a 119.9 b 66.5 c 
0.0 a 122.5 b 44.4 c 

B3PW91  0.0 a 52.1 b 72.4 c 
0.0 a 131.5 b 49.9 c 
0.0 a 131.5 b 49.9 c 
0.0 a 134.2 b 51.9 c 
0.0 a 109.7 b 65.1 c 
0.0 a 109.6 b 52.9 c 
0.0 a 110.7 b 48.5 c 
0.0 a 117.6 b 64.5 c 
0.0 a 116.2 b 47.7 c 
0.0 a 107.6 b 50.2 c 
0.0 a 114.0 b 49.8 c 
0.0 a 110.3 b 43.7 c 
0.0 a 109.6 b 
0.0 a 110.3 b 43.7 c 

mPW1PW91  0.0 a 49.6 b 72.5 c 
0.0 a 129.8 b 45.3 c 
0.0 a 129.7 b 48.5 c 
0.0 a 133.0 b 50.9 c 
0.0 a 107.9 b 61.9 c 
0.0 a 107.8 b 49.4 c 
0.0 a 109.1 b 45.0 c 
0.0 a 115.8 b 61.7 c 
0.0 a 114.4 b 47.7 c 
0.0 a 105.8 b 50.0 c 
0.0 a 112.5 b 46.7 c 
0.0 a 108.7 b 40.6 c 
0.0 a 108.3 b 
0.0 a 108.7 b 40.6 c 

M062X  0.0 a 100.7 b 58.6 c 

PBEPBE  0.0 a 53.1 b 68.8 c 
0.0 a 128.3 b 53.9 c 
0.0 a 128.3 b 54.0 c 
0.0 a 131.0 b 55.9 c 
0.0 a 107.7 b 65.2 c 
0.0 a 107.6 b 53.3 c 
0.0 a 109.3 b 48.7 c 
0.0 a 116.4 b 64.3 c 
0.0 a 115.0 b 47.8 c 
0.0 a 104.9 b 49.9 c 
0.0 a 107.8 b 
0.0 a 112.2 b 49.4 c 
0.0 a 108.8 b 43.2 c 
0.0 a 106.8 b 
0.0 a 106.8 b 
0.0 a 108.8 b 43.2 c 

PBEPBEultrafine  0.0 a 107.7 b 65.2 c 

PBE1PBE  0.0 a 106.0 b 64.9 c 

HSEh1PBE  0.0 a 107.6 b 65.0 c 

TPSSh  0.0 a 101.6 b 52.6 c 

Moller Plesset perturbation  MP2  0.0 a 101.3 b 108.2 c 
0.0 a 153.6 b 62.9 c 
0.0 a 153.6 b 62.9 c 
0.0 a 155.1 b 63.3 c 
0.0 a 118.3 b 61.9 c 
0.0 a 126.3 b 73.7 c 
0.0 a 124.1 b 54.8 c 
0.0 a 112.7 b 55.3 c 
0.0 a 123.2 b 53.3 c 
0.0 a 127.6 b 58.0 c 
0.0 a 113.3 b 45.8 c 
0.0 a 119.1 b 48.8 c 
0.0 a 113.3 b 45.8 c 

MP2=FULL  0.0 a 153.5 b 62.8 c 
0.0 a 118.2 b 61.8 c 
0.0 a 117.7 b 55.3 c 
0.0 a 125.9 b 73.3 c 
0.0 a 123.6 b 54.5 c 
0.0 a 127.5 b 58.0 c 
0.0 a 112.0 b 45.4 c 

MP3  0.0 a 115.6 b 1245.9 c 
0.0 a 114.8 b 

MP3=FULL  0.0 a 115.5 b 62.1 c 
0.0 a 115.1 b 47.1 c 

MP4  0.0 a 124.4 b 73.1 c 

B2PLYP  0.0 a 121.9 b 69.7 c 
0.0 a 121.6 b 46.3 c 

Configuration interaction  CID  0.0 a 118.9 b 67.9 c 

CISD  0.0 a 120.3 b 69.0 c 

Quadratic configuration interaction  QCISD  0.0 a 147.7 b 53.3 c 
0.0 a 122.7 b 68.4 c 
0.0 a 121.6 b 59.6 c 
0.0 a 121.5 b 53.7 c 
0.0 a 130.0 b 71.9 c 
0.0 a 127.4 b 55.3 c 
0.0 a 131.2 b 58.4 c 

QCISD(T)  0.0 a 121.8 b 67.5 c 

Coupled Cluster  CCD  0.0 a 118.2 b 65.1 c 
0.0 a 126.6 b 54.6 c 

CCSD  0.0 a 121.1 b 66.6 c 

CCSD(T)  0.0 a 121.3 b 67.0 c 
0.0 a 120.5 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 146.1 b 48.7 c 
0.0 a 125.1 b 81.4 c 
0.0 a 148.3 b 42.4 c 
0.0 a 132.7 b 71.4 c 
0.0 a 154.8 b 36.6 c 
0.0 a 154.7 b 36.8 c 
density functional  B1B95  0.0 a 111.0 b 48.1 c 
0.0 a 89.7 b 63.6 c 

B3LYP  0.0 a 124.7 b 50.9 c 
0.0 a 110.8 b 67.6 c 
0.0 a 130.5 b 47.8 c 
0.0 a 119.9 b 61.8 c 
0.0 a 136.0 b 42.0 c 
0.0 a 136.2 b 42.5 c 

Moller Plesset perturbation  MP2  0.0 a 139.3 b 63.1 c 
0.0 a 110.0 b 77.7 c 
0.0 a 141.9 b 58.0 c 
0.0 a 116.5 b 68.2 c 
0.0 a 150.3 b 52.0 c 
0.0 a 150.2 b 52.3 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 112.9 b 47.2 c 
0.0 a 128.4 b 
0.0 a 114.0 b 45.4 c 
0.0 a 121.7 b 
0.0 a 112.2 b 
0.0 a 114.0 b 45.4 c 
MP2FC// B3LYP/631G*  0.0 a 111.7 b 47.4 c 
0.0 a 127.0 b 58.1 c 
0.0 a 112.7 b 45.6 c 
0.0 a 119.1 b 
0.0 a 110.8 b 
0.0 a 112.7 b 45.6 c 

MP2FC// MP2FC/631G*  0.0 a 111.4 b 
0.0 a 127.3 b 
0.0 a 112.5 b 44.3 c 
0.0 a 119.3 b 47.6 c 
0.0 a 110.6 b 43.3 c 
0.0 a 112.5 b 44.3 c 

MP4// HF/631G*  0.0 a 118.4 b 51.2 c 
0.0 a 132.5 b 
0.0 a 119.9 b 48.8 c 
0.0 a 119.9 b 48.8 c 

MP4// B3LYP/631G*  0.0 a 132.3 b 62.2 c 
0.0 a 118.3 b 49.1 c 
0.0 a 118.3 b 49.1 c 

MP4// MP2/631G*  0.0 a 116.7 b 
0.0 a 118.3 b 47.8 c 
0.0 a 118.3 b 47.8 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 117.7 b 
0.0 a 131.2 b 
0.0 a 118.7 b 
0.0 a 125.3 b 
0.0 a 118.7 b 

CCSD(T)// HF/631G*  0.0 a 117.6 b 
0.0 a 132.3 b 
0.0 a 118.7 b 
0.0 a 125.6 b 
0.0 a 118.7 b 

CCSD// B3LYP/631G*  0.0 a 116.1 b 47.6 c 
0.0 a 129.2 b 
0.0 a 117.0 b 
0.0 a 117.0 b 

CCSD(T)// B3LYP/631G*  0.0 a 115.8 b 46.8 c 
0.0 a 130.1 b 
0.0 a 116.8 b 44.3 c 
0.0 a 116.8 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 116.9 b 45.2 c 
0.0 a 116.9 b 45.2 c 

CCSD// MP2FC/631G*  0.0 a 115.5 b 
0.0 a 129.2 b 
0.0 a 116.5 b 
0.0 a 122.1 b 46.6 c 
0.0 a 114.6 b 42.4 c 
0.0 a 116.5 b 

CCSD(T)// MP2FC/631G*  0.0 a 115.4 b 
0.0 a 130.5 b 
0.0 a 116.6 b 
0.0 a 122.4 b 46.4 c 
0.0 a 114.5 b 41.8 c 
0.0 a 116.6 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.