return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NO3 (Nitrogen trioxide)

Experimental Electron Affinity is 3.937 ± 0.014 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
hartree fock HF         3.987           2.905        
density functional LSDA -1.764 2.793 2.793 3.749 3.298 3.298 4.164 3.576 3.576 3.231   3.164 3.733 4.097 3.733
SVWN   2.793     3.298   4.164                
B3LYP                     3.776        
M06-2X         3.715                    
PBE1PBE         3.152                    
HSEh1PBE         3.141                    
TPSSh             3.652                
Moller Plesset perturbation MP2                     4.078        
MP3=FULL         3.455   4.101                
B2PLYP                         3.639    
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.