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Calculated Ionization Energy for Ti (Titanium atom)

Experimental Ionization Energy is 6.8282 eV
Original data displayed. Press to display differences.
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Ionization Energies in eV
Methods with predefined basis sets

Ionization Energies 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF                   9.321      
density functional BLYP     6.825                    
B3LYP                   7.231      
M06-2X   6.819                      
PBEPBE                   6.826      
TPSSh             6.645            
wB97X-D   10.790 9.644 8.974   7.885     7.553   8.974 8.889 8.889
B97D3 7.154   5.641 7.220   5.799   7.272 6.370     6.617 7.123
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     6.766   9.300         9.580      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.