return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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* Def2TZVPP
hartree fock HF         1303
density functional B3LYP         1323
M06-2X   1324      
PBEPBE         1327
wB97X-D   1349      
B97D3 1347        
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
Moller Plesset perturbation MP2     1280 1283 1322
3-21G 3-21G* 6-31G* 6-311G* Def2TZVPP
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.