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

a  C_{2}H_{6}N_{2}O_{2}  4164287  Dimethylnitroamine  0.0  
b  C_{2}H_{6}N_{2}O_{2}  37765154  (E)Azodioxymethane  70.9 
semiempirical  AM1  0.0 a 112.1 b 

PM3  0.0 a 169.5 b 

PM6  0.0 a  
MNDOd  0.0 a 123.6 b 

composite  G1  0.0 a 64.4 b 
G2MP2  0.0 a 59.1 b 

G2  0.0 a 63.2 b 

G3  0.0 a 63.7 b 

G3B3  0.0 a 66.3 b 

G3MP2  0.0 a 61.7 b 

G4  0.0 a 65.9 b 

CBSQ  NC 

molecular mechanics  DREIDING  0.0 a 
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 198.7 b 
0.0 a 93.1 b 
0.0 a 93.1 b 
0.0 a 85.8 b 
0.0 a 125.8 b 
0.0 a 126.1 b 
0.0 a 125.1 b 
0.0 a 130.2 b 
0.0 a 119.1 b 
0.0 a 128.1 b 
0.0 a 122.4 b 
0.0 a 114.6 b 
0.0 a 118.6 b 
0.0 a 122.4 b 

density functional  LSDA  0.0 a  0.0 a 63.4 b 
0.0 a 63.4 b 
0.0 a 49.7 b 
0.0 a 64.5 b 
0.0 a 64.7 b 
0.0 a 55.6 b 
0.0 a 62.9 b 
0.0 a 62.6 b 
0.0 a 68.5 b 
0.0 a 64.9 b 
0.0 a 61.8 b 
0.0 a 57.3 b 
0.0 a 61.8 b 

BLYP  0.0 a  0.0 a 55.1 b 
NC 
0.0 a 42.8 b 
0.0 a 60.3 b 
0.0 a 60.3 b 
0.0 a 51.1 b 
NC 
0.0 a 58.2 b 
0.0 a 63.8 b 
0.0 a 60.2 b 
0.0 a 57.3 b 
0.0 a 52.5 b 
0.0 a 57.3 b 

B1B95  0.0 a 97.8 b 
0.0 a 68.5 b 
0.0 a 68.5 b 
0.0 a  0.0 a 61.2 b 
0.0 a 80.0 b 
0.0 a 70.6 b 
0.0 a 78.6 b 
0.0 a 77.8 b 
0.0 a 83.6 b 
0.0 a 80.5 b 
0.0 a 79.1 b 
0.0 a 73.9 b 
0.0 a 79.1 b 

B3LYP  0.0 a  0.0 a 65.1 b 
0.0 a 65.1 b 
0.0 a 55.2 b 
0.0 a 75.9 b 
0.0 a 75.6 b 
0.0 a 65.6 b 
0.0 a 74.2 b 
0.0 a 73.6 b 
0.0 a 79.2 b 
0.0 a 69.7 b 
0.0 a 75.8 b 
0.0 a 72.4 b 
0.0 a 66.8 b 
0.0 a 72.4 b 

B3LYPultrafine  0.0 a 75.9 b 

B3PW91  0.0 a  0.0 a 66.3 b 
0.0 a 66.3 b 
0.0 a 57.0 b 
0.0 a 78.1 b 
0.0 a 77.8 b 
0.0 a 68.9 b 
0.0 a 76.5 b 
0.0 a 75.9 b 
0.0 a 81.0 b 
0.0 a 77.8 b 
0.0 a 75.0 b 
0.0 a 69.8 b 
0.0 a 75.0 b 

mPW1PW91  0.0 a  0.0 a 69.1 b 
0.0 a 69.2 b 
0.0 a 60.3 b 
0.0 a 82.2 b 
0.0 a 81.8 b 
0.0 a 72.6 b 
0.0 a 80.6 b 
0.0 a 79.9 b 
0.0 a 85.1 b 
0.0 a 81.8 b 
0.0 a 84.3 b 
0.0 a 73.3 b 
0.0 a 84.3 b 

PBEPBE  0.0 a  0.0 a 57.4 b 
0.0 a 57.4 b 
0.0 a 46.1 b 
0.0 a 64.1 b 
0.0 a 64.0 b 
0.0 a 55.5 b 
0.0 a 62.3 b 
0.0 a 61.9 b 
0.0 a 66.9 b 
0.0 a 58.8 b 
0.0 a 63.7 b 
0.0 a 61.1 b 
0.0 a 56.3 b 
0.0 a 61.1 b 

PBEPBEultrafine  0.0 a 64.1 b 

Moller Plesset perturbation  MP2  0.0 a  0.0 a 63.9 b 
0.0 a 63.9 b 
0.0 a 43.9 b 
0.0 a 69.3 b 
0.0 a 69.3 b 
0.0 a 72.2 b 
0.0 a 72.8 b 
0.0 a 74.4 b 

MP2=FULL  NC 
NC 
0.0 a 66.6 b 
NC 
0.0 a 69.2 b 
0.0 a 72.1 b 
NC 

MP3  0.0 a 88.3 b 

Quadratic configuration interaction  QCISD  NC 
NC 
NC 
NC 

Coupled Cluster  CCD  NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 70.1 b 
0.0 a 113.5 b 
0.0 a 72.3 b 
0.0 a 115.0 b 
0.0 a 75.0 b 
0.0 a 75.3 b 
density functional  B1B95  0.0 a 51.6 b 
0.0 a  
B3LYP  0.0 a 47.2 b 
0.0 a 69.1 b 
0.0 a 48.0 b 
0.0 a 68.6 b 
0.0 a 46.5 b 
NC 

Moller Plesset perturbation  MP2  0.0 a 31.3 b 
0.0 a 58.3 b 
0.0 a 30.7 b 
0.0 a 57.6 b 
0.0 a 29.3 b 
0.0 a 29.3 b 
ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 2503.2 b 
0.0 a 224.0 b 
0.0 a 224.0 b 

MP2FC// B3LYP/631G*  0.0 a 79.0 b 

MP2FC// MP2FC/631G*  0.0 a 58.1 b 

Coupled Cluster  CCSD// HF/631G*  NC 
NC 

CCSD(T)// HF/631G*  NC 
NC 
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.