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 Proton Affinity

15 11 04 06 09
Name Species   Species Name
Trimethylamine N(CH3)3 C3H7NH3+ n-propylamine, protonated

Bonding changes

Bond type H-C changed by -2
Bond type C-N changed by -2
Bond type H-N gained 3
Bond type C-C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

Proton Affinities in kJ/mol
Methods with standard basis sets
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.