سال انتشار: ۱۳۹۰

محل انتشار: سومین کنفرانس تخصصی ترمودینامیک

تعداد صفحات: ۲

نویسنده(ها):

Bahram Ghalami-Choobar – Department of Chemistry, Faculty of Science, University of Guilan
Ali Ghiami-Shomami –

چکیده:

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