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Calculated Electron Affininty for Ti (Titanium atom)

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Experimental Electron Affinity is 0.087 ± 0.007 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets

Electron Affinities 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 cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                         -2.766
density functional BLYP     -1.687                    
M06-2X   -0.510                      
TPSSh             -0.244            
wB97X-D   -0.322 -0.380 -0.923   -2.585     -1.587 -0.923 -0.898 -0.815  
B97D3 -0.192   1.108 0.163   -0.088   0.331 0.264   0.182 0.304  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -3.883   -3.659                
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

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.