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Calculated Electron Affininty for Mg (Magnesium atom)

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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 -0.220

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     -1.055           -4.203       -0.178
density functional BLYP     -0.903                    
B3LYP                 -3.487        
B3LYPultrafine                       -0.124  
M06-2X   -1.044                      
PBE1PBE     -0.604                    
TPSSh     -0.560 -0.198     -0.547       -0.393    
wB97X-D   -0.719 -0.706 -0.337   -0.606     -3.631 -0.337 -0.543 -0.257  
B97D3 -0.799   -0.741 -0.318   -0.629   -0.303 -3.481   -0.553 -0.179  
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     -1.000   -0.833       -4.198        
MP2=FULL                       -0.300  
MP3       -0.976                  
MP3=FULL     -0.980 -0.475                  
MP4                       -0.248  
B2PLYP                     -0.668    
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                 -1.160
density functional B3LYP                 -0.919
PBEPBE                 -0.786
Moller Plesset perturbation MP2                 -1.046
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.