return to home page

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

Calculated Electron Affininty for Be2 (Beryllium diatomic)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 0.453
Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31G** 6-31+G** 6-311G* 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF             2.319 -0.001        
density functional SVWN 1.411   1.185   1.830              
BLYP             -0.120          
B1B95         0.444              
B3LYP             -0.016 1.236 0.380   0.637 0.642
B3PW91             0.142          
mPW1PW91   0.290                    
M06-2X     0.538                  
PBEPBE 0.341   0.105 0.105 0.724 0.587 0.163   1.119 0.653    
HSEh1PBE     0.614                  
Moller Plesset perturbation MP2FC             2.626 0.916        
MP3     0.635                  
B2PLYP     0.553   1.258              
Quadratic configuration interaction QCISD         3.433              
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.