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 I (Iodine atom)

Experimental Ionization Energy is 10.45126 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* 6-311G* 6-311G**
density functional wB97X-D   10.455      
B97D3 10.272        
3-21G 3-21G* 6-31G* 6-311G* 6-311G**
Moller Plesset perturbation MP2     10.117 10.117  
3-21G 3-21G* 6-31G* 6-311G* 6-311G**
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.