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

a  NH(CH_{3})CONH(CH_{3})  96311  Urea, N,N'dimethyl  
b  N(CH_{3})_{2}CONH_{2}  598947  Urea, N,Ndimethyl  
c  NH_{2}CONHC_{2}H_{5}  625525  Urea, ethyl 
composite  G1  0.0 a 0.3 b 22.3 c 

G2MP2  0.0 a 0.6 b 23.2 c 

G2  0.0 a 0.7 b 23.3 c 

G3  0.0 a 0.4 b 24.3 c 

G3B3  0.0 a 1.1 b 24.4 c 

G3MP2  0.0 a 0.0 b 25.2 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 6.0 b 2.5 c 
0.0 a 8.1 b 11.4 c 
0.0 a 8.1 b 11.4 c 
0.0 a 8.2 b 26.5 c 
0.0 a 10.6 b 21.1 c 
0.0 a 24.5 c 
0.0 a 9.5 b 18.6 c 
0.0 a 10.4 b 22.0 c 
0.0 a 10.3 b 19.4 c 
0.0 a 10.9 b 22.9 c 
0.0 a 10.4 b 24.1 c 
0.0 a 10.7 b 19.8 c 
0.0 a 10.3 b 23.6 c 
0.0 a 10.4 b 26.1 c 
0.0 a 10.9 b 24.0 c 
0.0 a 10.3 b 23.6 c 

density functional  LSDA  0.0 a 0.4 b 6.9 c 
0.0 a 2.3 b 3.5 c 
0.0 a 2.3 b 3.5 c 
0.0 a 0.7 b 18.4 c 
0.0 a 3.0 b 11.9 c 
0.0 a 2.2 b 16.4 c 
0.0 a 3.3 b 24.7 c 
0.0 a 3.8 b 18.8 c 
0.0 a 2.3 b 20.8 c 
0.0 a 2.6 b 14.6 c 
0.0 a 2.6 b 16.7 c 
0.0 a 3.0 b 23.7 c 
0.0 a 4.2 b 26.7 c 
0.0 a 3.0 b 23.7 c 

SVWN  0.0 a 2.4 b 3.5 c 
0.0 a 3.1 b 12.0 c 
0.0 a 3.2 b 24.6 c 

BLYP  0.0 a 4.0 b 4.2 c 
0.0 a 8.3 b 1.2 c 
0.0 a 5.3 b 17.9 c 
0.0 a 11.0 c 
0.0 a 3.9 b 15.9 c 
0.0 a 4.5 b 23.5 c 
0.0 a 4.1 b 19.8 c 
0.0 a 2.7 b 15.0 c 
0.0 a 3.2 b 17.7 c 
0.0 a 3.6 b 22.5 c 
0.0 a 2.8 b 26.8 c 
0.0 a 3.6 b 22.5 c 

B1B95  0.0 a 2.2 b 0.1 c 
0.0 a 5.3 b 8.0 c 
0.0 a 5.3 b 8.0 c 
0.0 a 4.7 b 21.4 c 
0.0 a 2.5 b 14.3 c 
0.0 a 1.8 b 20.2 c 
0.0 a 0.9 b 26.6 c 
0.0 a 1.1 b 19.3 c 
0.0 a 1.4 b 23.1 c 
0.0 a 0.9 b 18.9 c 
0.0 a 1.4 b 20.3 c 
0.0 a 2.1 b 24.4 c 
0.0 a 0.2 b 29.5 c 
0.0 a 2.1 b 24.4 c 

B3LYP  0.0 a 4.1 b 2.4 c 
0.0 a 7.7 b 5.4 c 
0.0 a 7.7 b 5.5 c 
0.0 a 5.2 b 20.6 c 
0.0 a 4.3 b 12.8 c 
0.0 a 4.6 b 17.9 c 
0.0 a 4.3 b 24.6 c 
0.0 a 3.3 b 18.5 c 
0.0 a 4.3 b 21.4 c 
0.0 a 3.6 b 16.9 c 
0.0 a 4.4 b 24.0 c 
0.0 a 5.0 b 24.7 c 
0.0 a 4.0 b 19.0 c 
0.0 a 3.9 b 23.9 c 
0.0 a 3.3 b 27.6 c 
0.0 a 3.9 b 23.9 c 

B3LYPultrafine  0.0 a 4.4 b 12.7 c 

B3PW91  0.0 a 4.5 b 0.4 c 
0.0 a 6.4 b 10.1 c 
0.0 a 6.4 b 10.2 c 
0.0 a 4.9 b 22.7 c 
0.0 a 4.0 b 15.2 c 
0.0 a 4.1 b 20.5 c 
0.0 a 3.3 b 26.4 c 
0.0 a 2.7 b 20.4 c 
0.0 a 3.5 b 23.4 c 
0.0 a 3.3 b 19.3 c 
0.0 a 3.6 b 20.3 c 
0.0 a 3.3 b 25.5 c 
0.0 a 2.4 b 28.6 c 
0.0 a 3.3 b 25.5 c 

mPW1PW91  0.0 a 3.9 b 0.7 c 
0.0 a 5.7 b 10.3 c 
0.0 a 5.8 b 10.4 c 
0.0 a 4.4 b 23.3 c 
0.0 a 3.5 b 15.6 c 
0.0 a 3.6 b 20.9 c 
0.0 a 2.7 b 26.9 c 
0.0 a 2.1 b 20.7 c 
0.0 a 3.0 b 23.8 c 
0.0 a 3.0 b 19.6 c 
0.0 a 3.1 b 20.6 c 
0.0 a 2.7 b 26.0 c 
0.0 a 2.0 b 29.1 c 
0.0 a 2.7 b 26.0 c 

M062X  0.0 a 0.7 b 13.6 c 

PBEPBE  0.0 a 2.4 b 1.1 c 
0.0 a 5.5 b 6.0 c 
0.0 a 5.5 b 6.0 c 
0.0 a 3.4 b 20.8 c 
0.0 a 1.3 b 14.2 c 
0.0 a 1.6 b 19.3 c 
0.0 a 0.8 b 26.9 c 
0.0 a 0.5 b 19.9 c 
0.0 a 1.2 b 22.8 c 
0.0 a 0.6 b 18.4 c 
0.0 a 1.0 b 26.2 c 
0.0 a 0.9 b 19.9 c 
0.0 a 0.8 b 25.5 c 
0.0 a 0.1 b 29.3 c 
0.0 a 0.8 b 25.5 c 

PBEPBEultrafine  0.0 a 1.4 b 14.2 c 

PBE1PBE  0.0 a 2.8 b 16.1 c 

HSEh1PBE  0.0 a 2.6 b 15.8 c 

TPSSh  0.0 a 2.9 b 19.6 c 

Moller Plesset perturbation  MP2  0.0 a 0.5 b 2.2 c 
0.0 a 1.9 b 12.8 c 
0.0 a 1.9 b 12.8 c 
0.0 a 0.5 b 28.2 c 
0.0 a 1.5 b 18.8 c 
0.0 a 0.8 b 22.6 c 
0.0 a 0.6 b 24.7 c 
0.0 a 0.1 b 27.5 c 
0.0 a 2.1 b 22.7 c 
0.0 a 0.9 b 27.2 c 
0.0 a 0.6 b 25.2 c 

MP2=FULL  0.0 a 1.2 b 18.6 c 
0.0 a 0.7 b 24.9 c 
0.0 a 0.2 b 27.7 c 

MP3  0.0 a 4.3 b 19.6 c 

MP3=FULL  0.0 a 4.1 b 19.4 c 
0.0 a 3.2 b 25.9 c 

B2PLYP  0.0 a 3.1 b 14.7 c 
0.0 a 1.6 b 25.3 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 9.5 b 25.2 c 
0.0 a 9.9 b 15.9 c 
0.0 a 7.6 b 29.5 c 
0.0 a 9.2 b 19.6 c 
0.0 a 7.7 b 29.8 c 
0.0 a 7.6 b 30.1 c 
density functional  B1B95  0.0 a 2.5 b 25.4 c 
0.0 a 0.1 b 19.7 c 

B3LYP  0.0 a 3.6 b 22.9 c 
0.0 a 3.9 b 16.5 c 
0.0 a 2.6 b 25.6 c 
0.0 a 2.0 b 19.6 c 
0.0 a 2.4 b 26.1 c 
0.0 a 2.4 b 26.1 c 

Moller Plesset perturbation  MP2  0.0 a 1.3 b 31.2 c 
0.0 a 1.3 b 22.6 c 
0.0 a 2.6 b 32.7 c 
0.0 a 2.7 b 25.3 c 
0.0 a 2.9 b 33.5 c 
0.0 a 3.0 b 33.7 c 
ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 36.4 b 8.2 c 
0.0 a 43.0 b 16.0 c 
0.0 a 43.0 b 16.0 c 

MP2FC// B3LYP/631G*  0.0 a 0.5 b 25.1 c 

MP2FC// MP2FC/631G*  0.0 a 1.3 b 30.0 c 
0.0 a 0.9 b 28.9 c 

Coupled Cluster  CCSD// MP2FC/631G*  0.0 a 2.7 b 26.8 c 

CCSD(T)// MP2FC/631G*  0.0 a 0.9 b 27.0 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.