CCL: Separation of steric and electronic effects

From: Michael Dimitrov <mich.dimitrov a gmail.com>
Subject: CCL: Separation of steric and electronic effects
Date: Wed, 10 Nov 2010 22:08:22 +0300

 Sent to CCL by: Michael Dimitrov [mich.dimitrov,+,gmail.com]
 Hi,
 I am interested in the procedure of computational separation of steric
 and electronic effects as described in Scheme 3 of the article Eur. J.
 Inorg. Chem. 2007, 5390 ( http://dx.doi.org/10.1002/ejic.200700850 )
 I doubt if  B3LYP level is good enough to take into account steric and
 electronic factors? Perhaps it would be better to use MP2, CCSD or
 another density functional for accurate description of both steric and
 electronic factors?
 Best regards,
 Michael Dimitrov.