From owner-chemistry@ccl.net Thu Nov  5 10:14:00 2009
From: "Sarah Ann Kebbell sarah.kebbell2_-_mail.dcu.ie" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: Level of Theory for zwitterionic species
Message-Id: <-40612-091105101110-23014-x79Shsx3s/vXY0mgLfzaIQ{}server.ccl.net>
X-Original-From: "Sarah  Ann Kebbell" <sarah.kebbell2\a/mail.dcu.ie>
Date: Thu, 5 Nov 2009 10:11:06 -0500


Sent to CCL by: "Sarah  Ann Kebbell" [sarah.kebbell2^-^mail.dcu.ie]
Dear CCLers,

just wondering if anybody has an previous experience in locating intermediates that are zwitterionic in nature and if so, is B3LYP/6-31G(d) a sufficient level of theory to locate zwitterions at or do I need to change the theory/basis set to do so?

Many thanks,
Sarah