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

a  NH_{2}CONHC_{2}H_{5}  625525  Urea, ethyl  0.0  
b  NH(CH_{3})CONH(CH_{3})  96311  Urea, N,N'dimethyl  35.9  
c  N(CH_{3})_{2}CONH_{2}  598947  Urea, N,Ndimethyl  37.5 
semiempirical  AM1  0.0 a 45.5 b 51.9 c 

PM3  0.0 a 18.7 b 20.5 c 

PM6  0.0 a 28.1 b 28.3 c 

MNDOd  0.0 a 23.7 b 44.0 c 

composite  G1  0.0 a 21.4 b 19.7 c 
G2MP2  0.0 a 22.2 b 21.4 c 

G2  0.0 a 22.5 b 21.6 c 

G3  0.0 a 23.3 b 22.4 c 

G3B3  0.0 a 25.6 b 26.0 c 

G3MP2  0.0 a 24.2 b 22.9 c 

G4  0.0 a 27.2 b 27.0 c 

molecular mechanics  DREIDING  0.0 a 
MM3  0.0 a 35.6 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 3.3 b 8.9 c 
0.0 a 12.5 b 20.1 c 
0.0 a 12.5 b 20.1 c 
0.0 a 28.4 b 35.4 c 
0.0 a 22.0 b 32.3 c 
0.0 a 19.4 b 28.8 c 
0.0 a 22.8 b 33.0 c 
0.0 a 20.4 b 30.3 c 
0.0 a 23.8 b 34.4 c 
0.0 a 20.8 b 31.4 c 
0.0 a 24.5 b 34.5 c 
0.0 a 26.9 b 37.1 c 
0.0 a 24.9 b 35.4 c 
0.0 a 24.5 b 34.5 c 

density functional  LSDA  0.0 a 6.3 b 6.1 c 
0.0 a 3.0 b 5.5 c 
0.0 a 3.0 b 5.5 c 
0.0 a 18.9 b 18.0 c 
0.0 a 12.6 b 8.7 c 
0.0 a 17.1 b 13.9 c 
0.0 a 25.6 b 21.2 c 
0.0 a 19.5 b 14.7 c 
0.0 a 21.6 b 18.1 c 
0.0 a 15.6 b 11.5 c 
0.0 a 17.7 b 14.0 c 
0.0 a 24.6 b 20.2 c 
0.0 a 27.7 b 22.2 c 
0.0 a 24.6 b 20.2 c 

BLYP  0.0 a 3.0 b 0.5 c 
0.0 a 2.0 b 9.8 c 
0.0 a 19.0 b 23.4 c 
0.0 a 12.3 b 
0.0 a 17.3 b 20.4 c 
0.0 a 24.6 b 28.6 c 
0.0 a 21.1 b 24.4 c 
0.0 a 16.3 b 18.0 c 
0.0 a 19.2 b 21.6 c 
0.0 a 23.7 b 26.5 c 
0.0 a 28.0 b 29.9 c 
0.0 a 23.7 b 26.5 c 

B1B95  0.0 a 0.8 b 3.0 c 
0.0 a 8.1 b 13.2 c 
0.0 a 8.1 b 13.2 c 
0.0 a 22.4 b 26.5 c 
0.0 a 15.6 b 17.3 c 
0.0 a 21.0 b 22.5 c 
0.0 a 27.1 b 27.8 c 
0.0 a 20.5 b 20.8 c 
0.0 a 23.9 b 24.8 c 
0.0 a 19.8 b 20.1 c 
0.0 a 21.3 b 22.4 c 
0.0 a 25.8 b 26.7 c 
0.0 a 30.0 b 29.8 c 
0.0 a 25.8 b 26.7 c 

B3LYP  0.0 a 1.1 b 2.5 c 
0.0 a 5.6 b 13.0 c 
0.0 a 5.6 b 13.0 c 
0.0 a 21.8 b 26.4 c 
0.0 a 14.0 b 17.5 c 
0.0 a 19.2 b 22.9 c 
0.0 a 25.6 b 29.2 c 
0.0 a 19.5 b 22.1 c 
0.0 a 22.6 b 26.1 c 
0.0 a 18.2 b 20.7 c 
0.0 a 25.2 b 28.8 c 
0.0 a 20.5 b 23.6 c 
0.0 a 25.0 b 28.0 c 
0.0 a 28.6 b 31.1 c 
0.0 a 25.0 b 28.0 c 

B3LYPultrafine  0.0 a 13.9 b 17.5 c 

B3PW91  0.0 a 1.5 b 5.6 c 
0.0 a 10.3 b 16.6 c 
0.0 a 10.3 b 16.6 c 
0.0 a 23.8 b 28.2 c 
0.0 a 16.4 b 19.5 c 
0.0 a 21.6 b 24.8 c 
0.0 a 27.3 b 29.8 c 
0.0 a 21.5 b 23.3 c 
0.0 a 24.5 b 27.1 c 
0.0 a 20.4 b 22.6 c 
0.0 a 21.7 b 24.4 c 
0.0 a 26.6 b 28.8 c 
0.0 a 29.5 b 31.2 c 
0.0 a 26.6 b 28.8 c 

mPW1PW91  0.0 a 1.9 b 5.4 c 
0.0 a 10.5 b 16.2 c 
0.0 a 10.6 b 16.4 c 
0.0 a 24.4 b 28.3 c 
0.0 a 16.7 b 19.4 c 
0.0 a 22.0 b 24.8 c 
0.0 a 27.9 b 29.8 c 
0.0 a 21.7 b 23.0 c 
0.0 a 24.8 b 27.0 c 
0.0 a 20.8 b 22.7 c 
0.0 a 21.9 b 24.2 c 
0.0 a 27.1 b 28.8 c 
0.0 a 30.0 b 31.2 c 
0.0 a 27.1 b 28.8 c 

PBEPBE  0.0 a 2.5 b 4.3 c 
0.0 a 6.1 b 11.4 c 
0.0 a 6.1 b 11.4 c 
0.0 a 21.7 b 24.5 c 
0.0 a 15.5 b 15.9 c 
0.0 a 20.5 b 21.2 c 
0.0 a 27.8 b 27.9 c 
0.0 a 21.0 b 20.5 c 
0.0 a 23.9 b 24.3 c 
0.0 a 19.3 b 19.0 c 
0.0 a 27.4 b 27.4 c 
0.0 a 21.2 b 21.3 c 
0.0 a 26.7 b 26.4 c 
0.0 a 30.3 b 29.3 c 
0.0 a 26.7 b 26.4 c 

PBEPBEultrafine  0.0 a 15.5 b 15.9 c 

Moller Plesset perturbation  MP2  0.0 a 3.0 b 3.1 c 
0.0 a 14.2 b 14.8 c 
0.0 a 14.2 b 14.8 c 
0.0 a 29.3 b 28.9 c 
0.0 a 23.7 b 24.2 c 
0.0 a 25.7 b 24.8 c 
0.0 a 28.4 b 28.2 c 
0.0 a 23.8 b 21.2 c 
0.0 a 26.2 b 25.4 c 

MP2=FULL  0.0 a 19.7 b 20.6 c 
0.0 a 25.8 b 24.8 c 
0.0 a 28.6 b 28.2 c 

MP3  0.0 a 20.7 b 24.7 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 27.5 b 35.6 c 
0.0 a 16.6 b 26.2 c 
0.0 a 31.6 b 37.8 c 
0.0 a 20.4 b 29.4 c 
0.0 a 32.2 b 38.3 c 
0.0 a 32.5 b 38.5 c 
density functional  B1B95  0.0 a 26.4 b 28.3 c 
0.0 a 20.2 b 20.1 c 

B3LYP  0.0 a 24.2 b 27.3 c 
0.0 a 17.6 b 19.0 c 
0.0 a 26.8 b 29.0 c 
0.0 a 20.7 b 22.2 c 
0.0 a 27.3 b 29.4 c 
0.0 a 27.3 b 29.4 c 

Moller Plesset perturbation  MP2  0.0 a 31.8 b 30.2 c 
0.0 a 23.4 b 21.8 c 
0.0 a 33.5 b 30.2 c 
0.0 a 26.2 b 23.1 c 
0.0 a 34.6 b 30.9 c 
0.0 a 34.8 b 31.0 c 
ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 9.1 b 26.0 c 
0.0 a 16.9 b 24.7 c 
0.0 a 16.9 b 24.7 c 

MP2FC// B3LYP/631G*  0.0 a 26.3 b 25.1 c 

MP2FC// MP2FC/631G*  0.0 a 31.1 b 29.5 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.