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Calculated Electron Affininty for He (Helium atom)

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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  

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     -37.003           -22.197       -0.757
density functional BLYP     -36.010                    
B3LYP                 -21.389     -2.682  
B3LYPultrafine                       -2.682  
M06-2X   -53.983                      
PBE1PBE     -36.296                    
TPSSh     -36.175 -36.175     -36.175       -16.371    
wB97X-D   -54.427 -36.192 -36.192   -21.566     -21.570 -36.192 -16.557 -2.822  
B97D3 -54.418   -36.096 -36.096   -21.414   -19.746 -21.418   -16.423 -2.854  
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     -37.308   -22.326       -22.339        
MP3       -37.397                  
MP3=FULL     -37.386 -37.397                  
B2PLYP                     -16.654    
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                 -22.197
density functional B3LYP                 -21.389
PBEPBE                 -21.501
Moller Plesset perturbation MP2                 -22.202
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.