=0A

Dear Eliac;

=0A

Are you sure&nb= sp;that your binding energy calculation is based on the truely optimiz= ed structure? Have you checked its IR frequencies?

=0A

Regard= s

=0A

Mehdi

=0A

---------------= ---------------------------------------------------------------------------= ------------------------------------

=0A

`The man who makes no mistakes does not usua= lly make anything.'

=0A

= &nb= sp; Edward John Phelp= s (1822-1900)

=0A

-----------------------------------------= ---------------------------------------------------------------------------= ----------
Mehdi D. Esrafil= i

=0A

Assistanc= e Professor of Physical Chemistry
Current address: = ;Department of Chemistry= ,

=0A

Faculty = of Basic Sciences, University of Maragheh

=0A

Margheh, Iran.

=0A

Tel.: (+098) 021-82883488
Fax:= (+098) 021 88009730
E-mail 1: m_esrafili*yahoo.com
E-m= ail 2: es= rafili*maragheh.ac.ir

=0A

------------------------------------------------------------= ------------------------------------------------------------------ <= /DIV>=0A

=0A

=0A<= HR SIZE=3D1>=0AFrom: Pedro = Silva pedros[-]ufp.edu.pt <owner-chemistry*ccl.net>
To: "Esrafili, Mehdi D " <m_es= rafili*yahoo.com>
Sent: Wed, December 22, 2010 7:36:42 PM
ufp.edu.pt]
You should not expect very reliable data from semi-em= prirical computations ;-)

On Sun, Dec 19, 2010 at 10:07 PM, Eliac Br= own Eliacbrown|-|yahoo.com
<owner-chemistry^_^ccl.net> wrote:
&= gt;
> Sent to CCL by: "Eliac Brown" [Eliacbrown%%yahoo.com]
= > Dear All
> According to my semiempirical calculations using PM3 = and AM1, the distance
> between two molecules is less than the sum of= vdw radii by around 0.3 ang., but
> when I calculated the binding energies I got a posit= ive energy difference.
> Have any body got this observation before? o= r is there something wrong with my
> data?
> Merry xmas
>= Eliac> http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age> http://www.ccl.net/cgi-bin/ccl/send_ccl_messag= e> http://www.ccl.net/chemistry/sub_unsub.shtml&= gt; http://www.ccl.net/spammers.txt>
>
>=

--
Pedro J. Silva
Associate Professor
Universidad= e Fernando Pessoa
Porto - Portugal
http://www2.ufp.pt/~pedros/science= /science.htm

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