New values for the absolute solvation free energy of univalent ions in aqueous solution

The absolute solvation free energy of 30 univalent ions, mainly organic species, has been calculated from experimental and theoretical data on proton affinities, aqueous acidity constants, solvation free energy of neutral species, and the new value for the absolute solvation free energy of the proton determined by Tissandier et al. [J. Phys. Chem. A 102 (1998) 7787]. Our new values reveal considerable differences with previous compilations, and should be taken into consideration for comparison with liquid simulation results and in the development of implicit solvation models. (C) 2000 Elsevier Science B.V. All rights reserved.