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Calculated Electron Affininty for Be (Beryllium atom)

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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 -0.089

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     -2.112           -1.038       -0.237
density functional BLYP     -1.641                    
B3LYP                 -0.584        
B3LYPultrafine                       -0.096  
M06-2X   -1.504                      
PBE1PBE     -1.402                    
TPSSh     -1.298 -0.228     -1.263       -0.485    
wB97X-D   -1.245 -1.485 -0.359   -0.764     -0.560 -0.359 -0.634 -0.258  
B97D3 -1.307   -1.548 -0.336   -0.813   -0.332 -0.578   -0.652 -0.182  
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     -1.964   -1.116       -1.133        
MP2=FULL                       -0.396  
MP3       -2.044                  
MP3=FULL     -1.986 -0.669                  
MP4                       -0.358  
B2PLYP                     -0.781    
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                 -1.147
density functional B3LYP                 -0.725
PBEPBE                 -0.667
Moller Plesset perturbation MP2                 -1.042
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.