CCL: Bond ditance accuracy using B3LYP method
- From: "Vera Cathrine"
<vera.cathrine[]yahoo.com>
- Subject: CCL: Bond ditance accuracy using B3LYP method
- 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