From owner-chemistry&$at$&ccl.net Wed Jun 14 12:29:00 2017 From: "Ivan Franzoni ivan.franzoni[A]utoronto.ca" To: CCL Subject: CCL: Correction on single-point energies Message-Id: <-52846-170614113536-11827-u1JLd+H3QOyfWbotyeBbDw%%server.ccl.net> X-Original-From: "Ivan Franzoni" Date: Wed, 14 Jun 2017 11:35:35 -0400 Sent to CCL by: "Ivan Franzoni" [ivan.franzoni * utoronto.ca] Hello! I am computing the energy of a transition-metal catalyzed organic reaction. I optimized all the intermediates and transition states in gas-phase at the BP86/6-31G**/LANL2DZ level of theory and performed frequency analysis to confirm the nature of all stationary points. I next run single point calculations in toluene at the M06L/6-311G**/SDDALL level of theory and also repeated a new frequency analysis. I saw that someone uses energy and zero-point, enthalpies and free energies corrections from the SP calculation in solvent. In other cases someone uses the total energy obtained in solvent and add the correction previously obtained in gas-phase (so no frequency analysis on the single point calculation). Can anyone comment of these different approaches and maybe suggest which one is the best? Thank you, Ivan Franzoni UofT