return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

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  
composite G4 3.862

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 aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         2.709   4.465       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                  
BLYP -2.376 1.972 1.972 2.922 2.494 2.494 3.462 2.756       2.353 2.947 3.404    
B1B95         2.864 2.865 3.549 3.026 3.026     2.746   3.476    
B3LYP           3.140 3.948 3.352   3.043 3.776 3.007 3.494 3.877 3.866  
B3LYPultrafine                         3.494   3.867  
B3PW91         3.179 3.179 3.869 3.364 3.364     3.058 3.462 3.791    
M06-2X     -40.496   3.715                      
PBEPBE -2.310 2.170 2.169 3.046 2.586 2.586 3.460 2.813 2.813     2.464 2.977   3.406  
PBEPBEultrafine         2.586                      
PBE1PBE         3.152                      
HSEh1PBE   2.854     3.141   3.833           3.425      
TPSSh         2.934   3.652     2.829     3.226      
wB97X-D     3.036   3.363   4.037   3.513   3.848 3.597 3.594   3.891  
B97D3   2.332     2.673       2.878           3.392  
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 aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         3.589     3.638     4.078   3.371      
MP2=FULL                 3.645              
MP3=FULL         3.455   4.101                  
B2PLYP         3.277               3.639      
B2PLYP=FULLultrafine         10.620                      
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 aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD         3.289                      
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 aug-cc-pVTZ cc-pV(T+d)Z
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.