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

a  C_{3}H_{4}N_{2}  288131  1HPyrazole  
b  C_{3}H_{4}N_{2}  288324  1HImidazole  
c  C_{3}H_{4}N_{2}  9000162  4HImidazole  
d  C_{3}H_{4}N_{2}  9000173  2HImidazole 
composite  G3  0.0 a 46.8 b 

G3B3  0.0 a 46.9 b 

G3MP2  0.0 a 46.3 b 

CBSQ  0.0 a 46.6 b 
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 28.1 b 
0.0 a 61.3 b 
0.0 a 61.3 b 
0.0 a 50.8 b 
0.0 a 55.4 b 
0.0 a 56.0 b 
0.0 a 54.7 b 
0.0 a 55.4 b 
0.0 a 55.7 b 
0.0 a 57.8 b 
0.0 a 55.4 b 1.9 c 185.8 d 
0.0 a 54.3 b 
0.0 a 55.8 b 
0.0 a 55.3 b 
0.0 a 56.3 b 
0.0 a 55.8 b 

density functional  LSDA  0.0 a 18.1 b 
0.0 a 47.1 b 
0.0 a 47.1 b 
0.0 a 38.5 b 
0.0 a 39.4 b 
0.0 a 39.7 b 
0.0 a 40.1 b 
0.0 a 41.2 b 
0.0 a 41.7 b 
0.0 a 39.9 b 
0.0 a 39.4 b 
0.0 a 41.0 b 
0.0 a 40.4 b 
0.0 a 41.0 b 

SVWN  NC NC 
NC NC 
NC NC 

BLYP  0.0 a 14.5 b 
0.0 a 42.1 b 
0.0 a 42.1 b 
0.0 a 35.5 b 
0.0 a 38.7 b 
0.0 a 38.9 b 
0.0 a 39.8 b 
0.0 a 40.0 b 
0.0 a 40.5 b 
0.0 a 39.9 b 
0.0 a 38.5 b 
0.0 a 40.8 b 
0.0 a 39.5 b 
0.0 a 40.8 b 

B1B95  0.0 a 19.3 b 
0.0 a 48.2 b 
0.0 a 48.2 b 
0.0 a 39.8 b 
0.0 a 43.0 b 
0.0 a 42.8 b 
0.0 a 43.4 b 
0.0 a 43.8 b 
0.0 a 44.4 b 
0.0 a 43.3 b 
0.0 a 42.3 b 
0.0 a 44.3 b 
0.0 a 43.4 b 
0.0 a 44.3 b 

B3LYP  0.0 a 18.4 b 
0.0 a 46.9 b 
0.0 a 46.9 b 
0.0 a 39.1 b 
0.0 a 42.3 b 
0.0 a 42.5 b 
0.0 a 43.4 b 
0.0 a 43.8 b 
0.0 a 43.2 b 
0.0 a 45.5 b 
0.0 a 43.9 b 27.2 c 217.1 d 
0.0 a 41.8 b 
0.0 a 44.1 b 
0.0 a 42.9 b 
0.0 a 44.1 b 

B3LYPultrafine  0.0 a 42.3 b 
0.0 a 44.1 b 

B3PW91  0.0 a 17.9 b 
0.0 a 46.8 b 
0.0 a 46.8 b 
0.0 a 38.6 b 
0.0 a 41.2 b 
0.0 a 41.5 b 
0.0 a 42.0 b 
0.0 a 42.4 b 
0.0 a 43.0 b 
0.0 a 41.9 b 
0.0 a 40.9 b 
0.0 a 42.6 b 
0.0 a 41.6 b 
0.0 a 42.6 b 

mPW1PW91  0.0 a 18.6 b 
0.0 a 48.0 b 
0.0 a 48.0 b 
0.0 a 39.3 b 
0.0 a 41.8 b 
0.0 a 42.1 b 
0.0 a 42.7 b 
0.0 a 43.0 b 
0.0 a 43.6 b 
0.0 a 42.5 b 
0.0 a 41.6 b 
0.0 a 43.1 b 
0.0 a 42.3 b 
0.0 a 43.1 b 

M062X  0.0 a 47.3 b 17.8 c 213.4 d 

PBEPBE  0.0 a 14.4 b 
0.0 a 42.7 b 
0.0 a 42.7 b 
0.0 a 35.1 b 
0.0 a 37.3 b 
0.0 a 37.6 b 
0.0 a 38.2 b 
0.0 a 38.8 b 
0.0 a 39.3 b 
0.0 a 38.2 b 
0.0 a 40.6 b 
0.0 a 37.3 b 
0.0 a 39.0 b 
0.0 a 37.8 b 
0.0 a 39.0 b 

PBEPBEultrafine  0.0 a 37.3 b 

PBE1PBE  0.0 a 41.3 b 22.2 c 217.2 d 

TPSSh  0.0 a 40.8 b 25.1 c 

Moller Plesset perturbation  MP2  0.0 a 19.0 b 
0.0 a 43.1 b 
0.0 a 43.1 b 
0.0 a 35.8 b 
0.0 a 41.4 b 
0.0 a 41.7 b 
0.0 a 41.3 b 
0.0 a 42.2 b 
0.0 a 42.1 b 
0.0 a 42.8 b 30.5 c 229.1 d 
0.0 a 40.8 b 
0.0 a 42.4 b 
0.0 a 42.4 b 

MP2=FULL  0.0 a 41.8 b 
0.0 a 42.1 b 
0.0 a 42.8 b 
0.0 a 41.4 b 
0.0 a 42.4 b 

MP3  0.0 a 45.5 b 

MP3=FULL  0.0 a 45.9 b 7.1 c 
0.0 a 47.0 b 15.2 c 

B2PLYP  NC NC 
0.0 a 44.1 b 27.1 c 

Configuration interaction  CID  0.0 a 49.2 b 

CISD  0.0 a 49.2 b 

Quadratic configuration interaction  QCISD  0.0 a 47.5 b 
0.0 a 46.0 b 
0.0 a 46.4 b 
0.0 a 47.3 b 
0.0 a 46.4 b 

Coupled Cluster  CCD  0.0 a 45.9 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 48.3 b 
0.0 a 58.5 b 
0.0 a 47.0 b 
0.0 a 55.5 b 
0.0 a 46.0 b 
0.0 a 46.0 b 
density functional  B1B95  0.0 a 42.0 b 
0.0 a 49.7 b 

B3LYP  0.0 a 39.7 b 
0.0 a 47.8 b 
0.0 a 37.2 b 
0.0 a 44.0 b 
0.0 a 37.9 b 
0.0 a 38.0 b 

Moller Plesset perturbation  MP2  0.0 a 33.9 b 
0.0 a 45.2 b 
0.0 a 33.1 b 
0.0 a 42.0 b 
0.0 a 33.5 b 
0.0 a 33.3 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 41.4 b 
0.0 a 43.5 b 
0.0 a 43.5 b 

MP2FC// B3LYP/631G*  0.0 a 41.0 b 

MP2FC// MP2FC/631G*  0.0 a 44.8 b 
0.0 a 42.2 b 
0.0 a 42.8 b 

MP4// HF/631G*  0.0 a 45.0 b 

MP4// MP2/631G*  0.0 a 50.4 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 45.0 b 
0.0 a 47.8 b 
0.0 a 47.8 b 

CCSD(T)// HF/631G*  0.0 a 43.4 b 
0.0 a 45.9 b 
0.0 a 45.9 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 45.3 b 
0.0 a 45.3 b 

CCSD// MP2FC/631G*  0.0 a 50.4 b 
0.0 a 48.5 b 

CCSD(T)// MP2FC/631G*  0.0 a 47.8 b 
0.0 a 45.9 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.