From owner-chemistry@ccl.net Sat Jan 15 21:47:00 2011
From: "Henry Martinez hmartine=-=gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: Bond dissociation energy
Message-Id: <-43647-110115214549-2989-ZrLmDcMZjY0vZYu6Ha7ppw,,server.ccl.net>
X-Original-From: "Henry  Martinez" <hmartine++gmail.com>
Date: Sat, 15 Jan 2011 21:45:48 -0500


Sent to CCL by: "Henry  Martinez" [hmartine-$-gmail.com]
I have Gaussian 03, and I have one question. 
How can I find the Bond dissociation energy (BDE) of a bond? is it done by isodesmic reaction or by 
simple calculation of the energy of products and starting materials and then just BDE=Products - 
Starting materials? is there a better approach? Can I apply this to covalent bond as well as a covalent-
coordinate bond (like ligand-Metal type)? Anything should I be careful with?
Thanks a million for the help