Calculation of the Free Energy of Solvation for Anilinium by Continuum Solvation Models

In this work, calculations of free energy of solvation value has been performed on anilinium using Gaussian 98 software package. Calculations were done using the polarizable continuum model, conductor-like-PCM and integral equation formalism-PCM at the level of B3LYP with 6-31G, 6- 31G*, 6 31G**, 6- 31+G*and 6-31++G** basis sets to investigate the role of added diffuse, .polarization functions and solvation models on the prediction accuracies

کلیدواژه ها:

free energy of solvation ، anilinium ، polarizable continuum model ، basis set