From owner-chemistry@ccl.net Thu Dec 30 01:16:00 2010 From: "Marcin Modrzejewski modrzej~!~tiger.chem.uw.edu.pl" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43467-101229224326-12279-bvUGZXQ54wNX6W7bCBH09w:+:server.ccl.net> X-Original-From: Marcin Modrzejewski Content-Type: multipart/alternative; boundary=0016e64bb7ba6ef1950498987c9f Date: Thu, 30 Dec 2010 04:42:55 +0100 MIME-Version: 1.0 Sent to CCL by: Marcin Modrzejewski [modrzej() tiger.chem.uw.edu.pl] --0016e64bb7ba6ef1950498987c9f Content-Type: text/plain; charset=UTF-8 Dear Eliac, You should note that sandwich conformation is a saddle between two displaced structures. Accurate geometries of t-shape, displaced, and sandwich dimers can be obtained from Minnesota Noncovalent Interactions Database created by Prof. Donald Truhlar's group: http://comp.chem.umn.edu/database_noncov/noncovalent.htm Best regards, Marcin Modrzejewski On Thu, Dec 30, 2010 at 1:56 AM, Eliac Brown Eliacbrown*|*yahoo.com < owner-chemistry[-]ccl.net> wrote: > > Sent to CCL by: "Eliac Brown" [Eliacbrown%%yahoo.com] > Dear All > I tried couple of times to optimize the various conformations of benzene- > benzene dimer (T-shape, displaced and sandwich), without any achievement. > All > of them went to the displaced conformations. I used MP2/6-311+G** level of > optimization. > So, I was wondering if you have the optimized structures of these > conformations > where I may start my calculation at. I would appreciate your help. > Thanks > Happy New Year to all > Eliac> > > --0016e64bb7ba6ef1950498987c9f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Eliac,

You should note that sandwich conformation is a saddle between two di= splaced structures. Accurate geometries of t-shape, displaced, and sandwich= dimers can be obtained from Minnesota Noncovalent Interactions Database cr= eated by Prof. Donald Truhlar's group:=C2=A0http://comp.chem.umn.edu/database_n= oncov/noncovalent.htm

Best regards,
Marcin Modrzejewski

On Thu, Dec 30, 2010 at 1:56 AM, Elia= c Brown Eliacbrown*|*yahoo.com <owner-chemistry[-]ccl= .net> wrote:

Sent to CCL by: "Eliac =C2=A0Brown" [Eliacbrown%%yahoo.com]
Dear All
I tried couple of times to optimize the various conformations of benzene- benzene dimer (T-shape, displaced and sandwich), without any achievement. A= ll
of them went to the displaced conformations. I used MP2/6-311+G** level of<= br> optimization.
So, I was wondering if you have the optimized structures of these conformat= ions
where I may start my calculation at. I would appreciate your help.
Thanks
Happy New Year to all
Eliac



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