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

a  C_{2}H_{4}N_{4}  4076362  1HTetrazole, 5methyl  
b  C_{2}H_{4}N_{4}  16681779  1HTetrazole, 1methyl  
c  C_{2}H_{4}N_{4}  16681780  2HTetrazole, 2methyl 
composite  G1  0.0 a 28.7 b 13.2 c 

G2MP2  0.0 a 28.3 b 13.8 c 

G2  0.0 a 28.7 b 14.5 c 

G3  0.0 a 30.5 b 16.1 c 

G3B3  0.0 a 30.0 b 16.7 c 

G3MP2  0.0 a 30.0 b 15.6 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 15.8 b 10.1 c 
0.0 a 31.7 b 29.5 c 
0.0 a 31.7 b 29.5 c 
0.0 a 37.7 b 27.0 c 
0.0 a 32.0 b 18.3 c 
0.0 a 32.5 b 18.2 c 
0.0 a 28.3 b 13.8 c 
0.0 a 31.4 b 16.9 c 
0.0 a 31.6 b 19.4 c 
0.0 a 32.2 b 19.6 c 
0.0 a 31.9 b 18.3 c 
0.0 a 31.0 b 15.4 c 
0.0 a 32.2 b 19.4 c 
0.0 a 34.5 b 21.3 c 
0.0 a 32.4 b 20.2 c 
0.0 a 32.2 b 19.4 c 

density functional  LSDA  0.0 a 13.9 b 5.6 c 
0.0 a 34.2 b 22.9 c 
0.0 a 34.2 b 22.9 c 
0.0 a 35.2 b 17.7 c 
0.0 a 25.1 b 5.6 c 
0.0 a 30.3 b 10.9 c 
0.0 a 33.3 b 12.6 c 
0.0 a 30.1 b 9.1 c 
0.0 a 33.0 b 12.2 c 
0.0 a 29.7 b 11.8 c 
0.0 a 30.5 b 9.7 c 
0.0 a 33.4 b 14.2 c 
0.0 a 33.6 b 14.8 c 
0.0 a 33.4 b 14.2 c 

SVWN  0.0 a 34.8 b 22.9 c 
0.0 a 25.2 b 5.6 c 
0.0 a 33.0 b 12.6 c 

BLYP  0.0 a 6.6 b 0.7 c 
0.0 a 25.1 b 18.9 c 
0.0 a 28.8 b 17.1 c 
0.0 a 19.8 b 4.9 c 
0.0 a 24.9 b 10.2 c 
0.0 a 27.7 b 12.1 c 
0.0 a 27.3 b 11.4 c 
0.0 a 24.3 b 11.0 c 
0.0 a 25.6 b 9.4 c 
0.0 a 27.7 b 13.2 c 
0.0 a 29.2 b 15.1 c 
0.0 a 27.7 b 13.2 c 

B1B95  0.0 a 13.2 b 5.3 c 
0.0 a 31.3 b 23.1 c 
0.0 a 31.3 b 23.1 c 
0.0 a 34.2 b 19.4 c 
0.0 a 25.1 b 7.2 c 
0.0 a 30.2 b 12.5 c 
0.0 a 31.8 b 13.5 c 
0.0 a 28.1 b 9.4 c 
0.0 a 31.1 b 12.6 c 
0.0 a 29.7 b 13.5 c 
0.0 a 30.2 b 11.1 c 
0.0 a 31.8 b 14.9 c 
0.0 a 33.4 b 16.6 c 
0.0 a 31.8 b 14.9 c 

B3LYP  0.0 a 10.0 b 3.3 c 
0.0 a 28.4 b 21.2 c 
0.0 a 28.6 b 21.2 c 
0.0 a 32.1 b 18.6 c 
0.0 a 22.4 b 6.0 c 
0.0 a 27.7 b 11.4 c 
0.0 a 29.7 b 12.8 c 
0.0 a 26.4 b 8.8 c 
0.0 a 29.2 b 11.9 c 
0.0 a 12.2 c 
0.0 a 29.9 b 14.6 c 
0.0 a 29.7 b 12.7 c 
0.0 a 28.3 b 10.3 c 
0.0 a 29.7 b 14.0 c 
0.0 a 31.1 b 15.6 c 
0.0 a 29.7 b 14.0 c 

B3LYPultrafine  0.0 a 22.3 b 6.0 c 

B3PW91  0.0 a 13.4 b 5.5 c 
0.0 a 33.0 b 24.9 c 
0.0 a 33.0 b 24.9 c 
0.0 a 35.0 b 20.4 c 
0.0 a 25.5 b 8.0 c 
0.0 a 30.9 b 13.5 c 
0.0 a 32.4 b 14.3 c 
0.0 a 28.7 b 10.3 c 
0.0 a 31.8 b 13.5 c 
0.0 a 30.4 b 14.4 c 
0.0 a 30.5 b 11.9 c 
0.0 a 32.5 b 15.8 c 
0.0 a 33.4 b 17.0 c 
0.0 a 32.5 b 15.8 c 

mPW1PW91  0.0 a 14.1 b 6.0 c 
0.0 a 33.2 b 25.0 c 
0.0 a 33.3 b 25.1 c 
0.0 a 35.5 b 20.7 c 
0.0 a 25.9 b 8.1 c 
0.0 a 31.4 b 13.7 c 
0.0 a 32.9 b 14.6 c 
0.0 a 28.9 b 10.4 c 
0.0 a 32.0 b 13.7 c 
0.0 a 30.9 b 14.7 c 
0.0 a 31.0 b 11.9 c 
0.0 a 38.0 b 16.1 c 
0.0 a 33.9 b 17.3 c 
0.0 a 38.0 b 16.1 c 

M062X  0.0 a 6.0 c 

PBEPBE  0.0 a 11.1 b 3.4 c 
0.0 a 30.0 b 22.4 c 
0.0 a 30.1 b 22.4 c 
0.0 a 33.0 b 19.5 c 
0.0 a 24.0 b 7.3 c 
0.0 a 29.3 b 12.8 c 
0.0 a 31.7 b 14.2 c 
0.0 a 27.8 b 10.1 c 
0.0 a 30.9 b 13.4 c 
0.0 a 28.8 b 13.6 c 
0.0 a 32.0 b 16.2 c 
0.0 a 29.4 b 11.4 c 
0.0 a 31.5 b 15.5 c 
0.0 a 32.7 b 17.0 c 
0.0 a 31.5 b 15.5 c 

PBEPBEultrafine  0.0 a 23.9 b 7.3 c 

PBE1PBE  0.0 a 26.0 b 8.4 c 

HSEh1PBE  0.0 a 25.8 b 8.1 c 

TPSSh  0.0 a 25.0 b 7.9 c 

Moller Plesset perturbation  MP2  0.0 a 3.6 b 4.6 c 
0.0 a 26.8 b 17.9 c 
0.0 a 26.8 b 17.9 c 
0.0 a 31.1 b 15.4 c 
0.0 a 0.6 c 
0.0 a 24.8 b 2.9 c 
0.0 a 26.1 b 2.5 c 
0.0 a 4.3 c 
0.0 a 25.7 b 4.1 c 
0.0 a 24.8 b 1.6 c 
0.0 a 25.7 b 1.8 c 
NC NC 

MP2=FULL  0.0 a 21.4 b 0.6 c 
0.0 a 26.5 b 2.9 c 
0.0 a 4.6 c 

MP3  0.0 a 10.6 c 

MP3=FULL  0.0 a 26.8 b 10.5 c 
0.0 a 30.2 b 13.6 c 

B2PLYP  0.0 a 21.9 b 4.8 c 
0.0 a 28.9 b 12.1 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 37.2 b 21.8 c 
0.0 a 25.4 b 10.4 c 
0.0 a 38.4 b 26.4 c 
0.0 a 27.0 b 13.2 c 
0.0 a 41.6 b 30.3 c 
0.0 a 41.9 b 30.7 c 
density functional  B1B95  0.0 a 34.9 b 16.8 c 
0.0 a 24.9 b 5.9 c 

B3LYP  0.0 a 31.3 b 15.8 c 
0.0 a 21.7 b 5.0 c 
0.0 a 31.3 b 17.6 c 
0.0 a 23.1 b 6.7 c 
0.0 a 33.7 b 21.1 c 
0.0 a 33.7 b 21.0 c 

Moller Plesset perturbation  MP2  0.0 a 27.2 b 8.5 c 
0.0 a 21.0 b 2.6 c 
0.0 a 26.0 b 10.3 c 
NC NC 
0.0 a 27.5 b 13.7 c 
0.0 a 27.7 b 13.8 c 
ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 29.7 b 93.8 c 
0.0 a 28.0 b 82.2 c 
0.0 a 28.0 b 82.2 c 

MP2FC// B3LYP/631G*  0.0 a 26.3 b 1.8 c 

MP2FC// MP2FC/631G*  0.0 a 6.2 c 
0.0 a 6.2 c 

Coupled Cluster  CCSD// HF/631G*  0.0 a 31.4 b 
0.0 a 31.4 b 

CCSD(T)// HF/631G*  0.0 a 30.5 b 
0.0 a 30.5 b 

CCSD// MP2FC/631G*  0.0 a 16.9 c 

CCSD(T)// MP2FC/631G*  0.0 a 15.1 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.