From owner-chemistry@ccl.net Tue Sep 6 05:21:00 2011 From: "Jozsef Csontos jcsontos.lists|*|gmail.com" To: CCL Subject: CCL: B3LYP for conformer energies (no dispersion) Message-Id: <-45396-110906051609-18742-vayRbmlatS9mjA8q/njIMQ-*-server.ccl.net> X-Original-From: Jozsef Csontos Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 06 Sep 2011 11:15:56 +0200 MIME-Version: 1.0 Sent to CCL by: Jozsef Csontos [jcsontos.lists{}gmail.com] Dear List Members, Could someone, please, give me some indications/references/benchmark data for the performance/reliability of B3LYP in the calculation of relative conformer energies? In my case dispersion hardly takes part in the stabilization of the conformers. Thank you, Jozsef