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Calculated Electron Affininty for Zn (Zinc atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     -1.471             -1.334      
density functional BLYP     -1.341                    
B3LYP             -1.180     -1.072      
M06-2X   -1.156                      
PBEPBE                   -1.041      
TPSSh     -1.085 -0.737     -1.085         -0.963  
wB97X-D   -1.000 -1.209 -0.859   -5.534     -4.020   -0.859 -1.063 -0.515
B97D3 -1.060   -1.228 -0.767   -5.255   -0.907 -3.907     -1.058 -0.464
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     -1.626   -6.191         -1.256      
MP3       -1.642                  
MP3=FULL     -1.645 -0.995                  
B2PLYP                       -1.156  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.