From owner-chemistry@ccl.net Sat Nov 28 09:13:01 2009
From: "S. Bill s_bill36.^.yahoo.co.uk" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: Energy difference
Message-Id: <-40802-091128091241-12989-+By6ob9BbJYxn/Nh0GW5qw^server.ccl.net>
X-Original-From: "S.  Bill" <s_bill36(a)yahoo.co.uk>
Date: Sat, 28 Nov 2009 09:12:38 -0500


Sent to CCL by: "S.  Bill" [s_bill36]_[yahoo.co.uk]
Dear CCL users
I was wondering, is 8 kcal/mol a big energy difference between two isomers? could you direct me to any articles or books concer this point?
Energy differece should be in kcal/mole or kJ/mole?
What is the appropraite level of calcualtion for structure optimization and energy single point for publication?
If I calculated the single point energy using Gaussian03 would be equal to the single point energy for the same optimizaed stucture using Games (US)?
I am a new student here.
thanks
S. Bill