return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 N (Nitrogen atom)

18 06 04 13 53

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 -0.003

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     -3.142           -2.389       -0.934
density functional BLYP     -1.632                    
B3LYP                 -0.437        
B3LYPultrafine                       0.214  
M06-2X   -3.007                      
PBE1PBE     -1.665                    
TPSSh     -1.585 -0.077     -1.572       -0.930    
wB97X-D   -2.922 -1.631 -0.117   -1.357     -0.666 -0.191 -1.018 -0.082  
B97D3 -3.002   -1.698 -0.017   -1.372   0.001 -0.647   -1.019 0.057  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -2.350   -2.112       -1.412        
MP2=FULL                       -0.619  
MP3       -2.406                  
MP3=FULL     -2.340 -0.873                  
MP4                       -0.480  
B2PLYP                     -1.098    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -2.342
density functional B3LYP                 -0.415
PBEPBE                 -0.460
Moller Plesset perturbation MP2                 -1.109
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.