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XVII.C.1.

Calculated Ionization Energy for Zn (Zinc atom)

Experimental Ionization Energy is 9.39405 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies in eV
Methods with standard basis sets
6-31G* 6-31+G** 6-31G(2df,p) cc-pVTZ
hartree fock HF 7.398      
density functional B3LYP     8.946  
TPSSh 8.500 9.143   9.040
Moller Plesset perturbation MP3   8.379    
MP3=FULL 8.371 8.842    
B2PLYP       9.133
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.