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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Iodine atom anion I- HI Hydrogen iodide

Bonding changes

Bond type H-I gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G*
density functional wB97X-D   1349    
B97D3 1347      
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2     1280 1283
3-21G 3-21G* 6-31G* 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.