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XVII.C.1.

Calculated Ionization Energy for Be2 (Beryllium diatomic)

Please note! These calculated ionizataion 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.
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G2 7.509
Ionization Energies 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             2.590 5.615        
density functional SVWN 6.938   6.772   6.851              
BLYP             6.842          
B1B95         6.937              
B3LYP             6.938 6.274 7.065   7.017 7.015
B3PW91             6.891          
mPW1PW91   6.998                    
M06-2X     5.875                  
PBEPBE 7.059   6.910 6.910 6.988 6.988 6.919   6.454 6.989    
HSEh1PBE     6.269                  
Moller Plesset perturbation MP2FC             3.900 5.839        
MP3     5.916                  
B2PLYP     5.980   6.067              
Quadratic configuration interaction QCISD         3.875              
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.