From owner-chemistry@ccl.net Wed Sep 12 05:43:00 2012
From: "Vera Cathrine vera.cathrine+/-yahoo.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: Bond ditance accuracy using B3LYP method
Message-Id: <-47575-120912054103-14257-wPFp0kz7Tk01Po4BTd6TEg+/-server.ccl.net>
X-Original-From: "Vera  Cathrine" <vera.cathrine[]yahoo.com>
Date: Wed, 12 Sep 2012 05:41:02 -0400


Sent to CCL by: "Vera  Cathrine" [vera.cathrine(!)yahoo.com]
Dear All,

I have obtained a bond distance for O-H in a molecular system using ONIOM (QM/MM) method inside G09. This O-H bond is inside my QM region. My QM level of calculation is B3LYP/6-31+G**. I like to how much is the accuracy of this method in estimation of bond length? How much is average error or uncertainty for bond distance in such calculation compared with Xray crystal structure, neutron diffraction or other experimental techniques?

Any reference is also greatly appreciated.

Best wishes,
Vera