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From: Steven Brillant <steven.brillant -x- at -x- rug.ac.be>
To: "'chemistry |-at-| www.ccl.net'" <chemistry |-at-| www.ccl.net>
Subject: CCL: Gamess calculation of chloro-fluoro-compounds
Date: Wed, 14 Oct 1998 16:58:14 +-200
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Hi CCL'ers,


In order to calculate transition states of several reactions involving C2
chloro-fluoro-compounds and the standard heats of formation
of chloro-fluoro-compounds, I am using GAMESS US.

For the calculating of both TS and standard heats of formation,
I have used a STO NGAUSS=3 basis  and a SBK NPFUNC=1 
NDFUNC=1 basis

Both basis's give poor results for the standard heat of formation 
for fluorine containing molecules

Does anyone have experience with the calculation of chloro-fluoro-
compounds and is it possible to advise me for the selection of 
a better basis for my calculations.

Thank you in advance

Steven Brillant
sb&$at$&elptrs1.rug.ac.be

PhD student 
Laboratorium voor Petrochemische Techniek
University of Ghent