CCL: bimetallic catalyst

From: "Lara Kabaln" <l.kabalan,+,ucl.ac.uk>
Subject: CCL: bimetallic catalyst
Date: Mon, 1 Feb 2016 05:18:23 -0500

 Sent to CCL by: "Lara  Kabaln" [l.kabalan * ucl.ac.uk]
 Dear All,
 I am trying to study the synthesise of a bimetallic complex from its two metal
 complexes. The
 problem is that I am getting with B3LYP and wb97xd an endothermic reaction in
 gas phase while it is
 experimentally exothermic, I also tried in solution using cpmc model the problem
 is that one of the
 metal complex does not want to converge. Your helps are greatly appreciated,
 Regards,
 Lara