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 Ti (Titanium atom)
20 09 09 14 00
Experimental Ionization Energy is 6.8282 eV
differences
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original data
Ionization Energies in eV
Methods with predefined basis sets
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
9.321
density functional
B3LYP
7.231
PBEPBE
6.826
Moller Plesset perturbation
MP2
9.580
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.