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Calculated Electron Affininty for Be2 (Beryllium diatomic)

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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
composite G4 0.502

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     -1.138           -0.332       0.169
density functional BLYP     0.576                    
B3LYP                 0.621        
B3LYPultrafine                       0.637  
M06-2X   0.796 -0.374                    
PBE1PBE     0.050                    
HSEh1PBE 0.858   0.047               1.139    
TPSSh     0.643 1.188     0.694       1.123    
wB97X-D   0.810 0.578 1.191   1.055     1.163 1.191 1.111 1.201  
B97D3 1.143   0.828 1.468   1.336   1.484 1.472   1.403 1.507  
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     0.351   1.017       0.137        
MP2=FULL                       0.520  
MP3=FULL     0.628 0.212                  
MP4                     0.329    
B2PLYP     -0.295               0.363    
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                 0.028
density functional B3LYP                 1.227
PBEPBE                 1.189
Moller Plesset perturbation MP2                 1.114
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.