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 Electron Affininty for Ti (Titanium atom)
18 06 04 13 53
Experimental Electron Affinity is 0.087 ± 0.007 eV
differences
original data displayed. press to display differences
differences displayed. press to display original data
original data
Electron Affinities in eV
Methods with predefined basis sets
Electron Affinities in eV
Electron Affinities 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
-3.043
density functional
B3LYP
-0.850
PBEPBE
0.266
Moller Plesset perturbation
MP2
-1.961
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.