From owner-chemistry@ccl.net Fri Mar 6 08:48:00 2015 From: "may abdelghani may01dz[*]yahoo.fr" To: CCL Subject: CCL: ETS-NOCV bonding analysis Message-Id: <-51090-150306084552-31143-Aiu6IRbELAkuJ+RLU1Gbfw!^!server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 6 Mar 2015 13:45:45 +0000 MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz=yahoo.fr] Hello, I used ETS-NOCV methode to describe bonding in organométallique molecule, and I got the folowing results : A. Total Orbital Interactions energy : -47.32 K cal/mol B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) : 1 -59.28725 2 -0.74033 3 -0.74033 4 -0.26044 5 -0.26044 6 -0.35631 7 -0.35460 8 -16.02559 My question is : Why the somme of all « Orbital Interaction Energy Contributions from each NOCV pair «Greater than the « total Orbital Interaction Energy » (-47.32 K cal/mol), Presumably they equally