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

a  CH_{3}CHOHCH_{3}  67630  Isopropyl alcohol  0.0  
b  C_{3}H_{7}OH  71238  1Propanol  17.5  
c  CH_{3}OC_{2}H_{5}  540670  Ethane, methoxy  56.2 
semiempirical  AM1  0.0 a 266.0 b 38.7 c 

PM3  0.0 a 6.0 b 42.5 c 

PM6  0.0 a 22.8 b 57.6 c 

MNDOd  0.0 a 36.8 c 

composite  G1  0.0 a 263.1 b 232.5 c 
G2MP2  0.0 a 263.7 b 231.4 c 

G2  0.0 a 263.4 b 231.0 c 

G3  0.0 a 263.3 b 228.9 c 

G3B3  0.0 a 20.2 b 231.1 c 

G3MP2  0.0 a 263.7 b 228.1 c 

G4  0.0 a 20.0 b 54.0 c 

CBSQ  0.0 a 19.6 b 53.9 c 

molecular mechanics  MM3  0.0 a 54.6 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 11.0 b 1.8 c 
0.0 a 16.5 b 30.5 c 
0.0 a 16.5 b 30.5 c 
0.0 a 16.4 b 48.8 c 
0.0 a 15.1 b 41.9 c 
0.0 a 14.5 b 29.5 c 
0.0 a 15.0 b 44.0 c 
0.0 a 14.6 b 39.2 c 
0.0 a 41.5 c 
0.0 a 14.9 b 42.2 c 
0.0 a 14.2 b 41.7 c 
0.0 a 14.3 b 49.2 c 
0.0 a 13.9 b 42.5 c 
0.0 a 14.2 b 41.7 c 

density functional  LSDA  0.0 a 15.0 b 12.2 c 
0.0 a 32.3 c 
0.0 a 24.6 b 32.3 c 
0.0 a 23.9 b 45.6 c 
0.0 a 31.8 c 
0.0 a 22.1 b 43.0 c 
0.0 a 21.7 b 52.6 c 
0.0 a 22.1 b 37.9 c 
0.0 a 22.7 b 52.2 c 
0.0 a 21.4 b 41.2 c 
0.0 a 22.5 b 44.8 c 
0.0 a 21.1 b 51.3 c 
0.0 a 20.4 b 56.5 c 
0.0 a 21.1 b 51.3 c 

BLYP  0.0 a 12.5 b 18.8 c 
0.0 a 19.6 b 15.8 c 
0.0 a 19.6 b 15.8 c 
0.0 a 18.8 b 30.2 c 
0.0 a 17.0 b 
0.0 a 17.2 b 31.0 c 
0.0 a 16.3 b 40.5 c 
0.0 a 17.1 b 25.7 c 
0.0 a 17.6 b 38.8 c 
0.0 a 16.5 b 29.6 c 
0.0 a 17.8 b 33.4 c 
0.0 a 16.0 b 38.4 c 
0.0 a 45.8 c 
0.0 a 16.0 b 38.4 c 

B1B95  0.0 a 11.8 b 
0.0 a 20.1 b 
0.0 a 20.1 b 
0.0 a 18.9 b 
0.0 a 13.2 b 
0.0 a 17.2 b 
0.0 a 16.5 b 
0.0 a 17.1 b 
0.0 a 17.6 b 
0.0 a 16.4 b 
0.0 a 17.3 b 
0.0 a 11.7 b 
0.0 a  0.0 a 11.7 b 

B3LYP  0.0 a 12.2 b 12.9 c 
0.0 a 19.4 b 22.6 c 
0.0 a 19.4 b 22.6 c 
0.0 a 18.6 b 37.6 c 
0.0 a 16.8 b 
0.0 a 17.1 b 36.2 c 
0.0 a 16.3 b 44.1 c 
0.0 a 16.8 b 29.1 c 
0.0 a 17.3 b 42.9 c 
0.0 a 16.3 b 34.5 c 
0.0 a 43.4 c 
0.0 a 17.4 b 
0.0 a 15.9 b 42.0 c 
0.0 a 15.2 b 
0.0 a 15.4 b 
0.0 a 15.9 b 42.0 c 

B3LYPultrafine  0.0 a 16.9 b 

B3PW91  0.0 a 11.8 b 8.6 c 
0.0 a 19.1 b 30.6 c 
0.0 a 19.1 b 30.6 c 
0.0 a 18.3 b 43.6 c 
0.0 a 16.5 b 
0.0 a 16.7 b 41.8 c 
0.0 a 16.0 b 48.4 c 
0.0 a 16.3 b 33.3 c 
0.0 a 16.9 b 47.5 c 
0.0 a 15.9 b 39.9 c 
0.0 a 16.8 b 42.8 c 
0.0 a 15.5 b 46.2 c 
0.0 a 52.1 c 
0.0 a 15.5 b 46.2 c 

mPW1PW91  0.0 a 12.0 b 6.7 c 
0.0 a 15.2 b 32.6 c 
0.0 a 19.5 b 32.5 c 
0.0 a 18.6 b 45.7 c 
0.0 a 31.7 c 
0.0 a 13.0 b 43.4 c 
0.0 a 12.5 b 49.9 c 
0.0 a 12.7 b 34.2 c 
0.0 a 17.3 b 48.7 c 
0.0 a 16.2 b 41.4 c 
0.0 a 13.0 b 44.1 c 
0.0 a 11.9 b 47.4 c 
0.0 a 53.4 c 
0.0 a 11.9 b 47.4 c 

PBEPBE  0.0 a 12.8 b 12.9 c 
0.0 a 20.7 b 25.9 c 
0.0 a 20.7 b 25.8 c 
0.0 a 19.8 b 39.2 c 
0.0 a 17.8 b 27.9 c 
0.0 a 18.0 b 39.2 c 
0.0 a 17.4 b 47.9 c 
0.0 a 18.0 b 32.1 c 
0.0 a 18.5 b 46.1 c 
0.0 a 17.2 b 37.7 c 
0.0 a 47.4 c 
0.0 a 18.5 b 40.7 c 
0.0 a 17.0 b 45.5 c 
0.0 a 51.8 c 
0.0 a 149.6 b 48.5 c 
0.0 a 17.0 b 45.5 c 

PBEPBEultrafine  0.0 a 17.8 b 

Moller Plesset perturbation  MP2  0.0 a 11.8 b 4.1 c 
0.0 a 20.8 b 33.0 c 
0.0 a 20.8 b 33.0 c 
0.0 a 21.2 b 53.3 c 
0.0 a 20.3 b 50.1 c 
0.0 a 21.4 b 43.5 c 
0.0 a 20.3 b 59.6 c 
0.0 a 20.6 b 50.9 c 
0.0 a 19.6 b 54.0 c 
0.0 a 19.4 b 63.1 c 
c 

MP2=FULL  NC 
0.0 a 20.8 b 33.1 c 
NC 
NC 
0.0 a 20.5 b 50.1 c 
0.0 a 20.7 b 56.5 c 
0.0 a 21.5 b 44.1 c 
0.0 a 20.4 b 60.1 c 
NC 
0.0 a 19.7 b 54.0 c 
NC 

MP3  0.0 a 19.3 b 41.5 c 

MP4  0.0 a  0.0 a  b 

Configuration interaction  CID  NC 
0.0 a 18.3 b 
NC 

CISD  0.0 a 18.5 b 
NC 

Quadratic configuration interaction  QCISD  NC 
0.0 a 19.3 b 30.0 c 
NC 
NC 
0.0 a 19.5 b 38.3 c 
0.0 a 18.7 b 
NC 
NC NC 
NC 
NC 
0.0 a 18.1 b 
NC 
NC 

QCISD(T)  NC 
NC 

Coupled Cluster  CCD  NC 
NC 
NC 
NC 
0.0 a 18.9 b 
NC 
NC 
NC 
NC 
NC 
NC 

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

hartree fock  HF  0.0 a 14.5 b 49.1 c 
0.0 a 13.3 b 29.8 c 
0.0 a 15.8 b 51.1 c 
0.0 a 14.6 b 33.0 c 
0.0 a 15.0 b 52.2 c 
0.0 a 15.0 b 52.5 c 
density functional  B1B95  0.0 a  0.0 a  
B3LYP  0.0 a 15.2 b 41.6 c 
0.0 a 14.2 b 29.4 c 
0.0 a 17.6 b 41.5 c 
0.0 a 16.5 b 31.3 c 
0.0 a 17.6 b 44.5 c 
0.0 a 17.6 b 44.4 c 

Moller Plesset perturbation  MP2  0.0 a 18.5 b 55.2 c 
0.0 a 18.5 b 43.4 c 
0.0 a 21.7 b 57.7 c 
0.0 a 22.2 b 48.2 c 
0.0 a 20.0 b 57.9 c 
0.0 a 20.1 b 58.2 c 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 2244.7 c 
0.0 a 228.5 c 
0.0 a 222.3 c 
0.0 a 226.7 c 
0.0 a 222.3 c 
MP2FC// B3LYP/631G*  0.0 a 229.6 c 
0.0 a 1875.8 c 
0.0 a 2272.7 c 
0.0 a 1951.5 c 
0.0 a 2272.7 c 

MP2FC// MP2FC/631G*  0.0 a 529.3 c 
0.0 a 527.5 c 
0.0 a 520.4 c 
0.0 a 527.5 c 

MP4// HF/631G*  0.0 a 231.4 c 
0.0 a 233.5 c 
0.0 a 231.1 c 
0.0 a 231.1 c 

MP4// B3LYP/631G*  0.0 a 236.9 c 
0.0 a 233.9 c 
0.0 a 233.9 c 

MP4// MP2/631G*  0.0 a 531.9 c 
0.0 a 531.9 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 233.3 c 

CCSD(T)// HF/631G*  0.0 a 233.1 c 

CCSD// B3LYP/631G*  0.0 a 234.9 c 
0.0 a 236.5 c 

CCSD(T)// B3LYP/631G*  0.0 a 234.1 c 
0.0 a 2059.3 c 

CCSD(T)//B3LYP/631G(2df,p)  NC NC 
NC NC 

CCSD// MP2FC/631G*  0.0 a 525.8 c 

CCSD(T)// MP2FC/631G*  0.0 a 525.2 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.