return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
density functional BLYP     13.482            
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       13.682
3-21G 3-21G* 6-31G* 6-31+G** 6-311G** TZVP 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.