Equivalent Sites in Jaguar pK_a Calculations

Some molecules have two or more equivalent sites for protonation or deprotonation. Examples include ethanediamine, the analogous dicarboxylic acid, or the molecule melamine, which has three equivalent sites. In this situation, a statistical correction factor arises from increased entropy of the appropriate species. Jaguar automatically recognizes these equivalent sites and includes the appropriate correction of ±log₁₀(N), where N is the number of equivalent sites.