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Calculated Ionization Energy for Zn (Zinc atom)

Experimental Ionization Energy is 9.39405 eV
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Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  

Ionization Energies 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     7.398             7.636      
density functional BLYP     8.944                    
B3LYP             8.946     9.423      
M06-2X   8.619                      
PBEPBE                   9.403      
TPSSh     8.500 9.143     8.500         9.040  
wB97X-D   7.920 8.670 9.353   8.933     9.223   9.353 9.307 9.325
B97D3 8.881   9.125 9.749   9.271   9.663 9.487     9.597 9.625
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     8.268   7.869         8.822      
MP3       8.379                  
MP3=FULL     8.371 8.842                  
B2PLYP                       9.133  
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.