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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.
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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         2.709   4.465         2.905 2.806          
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
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 3.688 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     3.294   3.715                          
PBEPBE -2.310 2.170 2.169 3.046 2.586 2.586 3.460 2.813 2.813       3.182 2.464 2.977   3.406  
PBEPBEultrafine         2.586                          
HSEh1PBE   2.854                                
TPSSh         2.934   3.652     2.829         3.226      
wB97X-D     3.036                           3.891  
B97D3   2.332     2.673   3.474   2.878   3.403       3.004   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 4.275   3.371      
MP2=FULL                 3.645                  
MP3=FULL         3.455   4.101                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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.