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Calculated Ionization Energy for D (Deuterium atom)

Experimental Ionization Energy is 13.603 eV
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Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF               13.601      
density functional BLYP     13.482                
B3LYP               13.664      
M06-2X   13.415                  
PBEPBE               13.595      
wB97X-D   13.548 13.622 13.622 13.678   13.678   13.622 13.678 13.682
B97D3 13.536   13.605 13.605 13.673 13.673 13.672     13.673 13.682
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation HF MP2               13.601      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** 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.