From: Pedro Silva
pedros[-]ufp.edu.pt <owner-chemistry*ccl.net>
To: "Esrafili, Mehdi D "
<m_esrafili*yahoo.com>
Sent: Wed, December 22, 2010 7:36:42 PM
Subject: CCL: Semiempirical
energies
Sent to CCL by: Pedro Silva [pedros]*[
ufp.edu.pt]
You
should not expect very reliable data from semi-emprirical computations
;-)
On Sun, Dec 19, 2010 at 10:07 PM, Eliac Brown
Eliacbrown|-|yahoo.com
<owner-chemistry^_^ccl.net>
wrote:
>
> 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 positive
energy difference.
> Have any body got this observation before? or is
there something wrong with my
> data?
> Merry xmas
> Eliac>
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>
>
--
Pedro J. Silva
Associate Professor
Universidade Fernando
Pessoa
Porto - Portugal
http://www2.ufp.pt/~pedros/science/science.htm-=
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