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Calculated Electron Affininty for Ca (Calcium atom)

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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G3B3 -0.058
G4 0.017

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
hartree fock HF     -0.504           -1.837    
density functional BLYP     -0.387                
B3LYP                 -1.449    
M06-2X   -0.392                  
PBE1PBE     -0.097                
TPSSh     -0.083 0.044     -0.072       -0.004
wB97X-D   -0.187 -0.215 -0.079   -0.154     -1.365 -0.079 -0.163
B97D3 -0.258   -0.226 -0.054   -0.188   -0.029 -1.312   -0.189
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
Moller Plesset perturbation MP2     -0.571   -0.486       -1.990    
MP3       -0.585              
MP3=FULL     -0.585 -0.254              
B2PLYP                     -0.288
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

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                 -2.718
density functional B3LYP                 -0.240
PBEPBE                 -0.097
Moller Plesset perturbation MP2                 -2.593
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.