C omputational C hemistry C omparison and B enchmark D ataB ase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Calculated Ionization Energy for Zn (Zinc atom)
20 09 09 14 00
Experimental Ionization Energy is 9.39405 eV
differences
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
original data
Ionization Energies in eV
Methods with predefined basis sets
semi-empirical
PM3
Ionization Energies in eV
Ionization Energies 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
7.636
density functional
B3LYP
9.423
PBEPBE
9.403
Moller Plesset perturbation
MP2
8.822
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.