IP and EA in semi-empirical methods
- From: Gerd Thys <thys at.at sch2.uia.ac.be>
- Subject: IP and EA in semi-empirical methods
- Date: Thu, 31 Mar 1994 14:43:35 +0200 (MET DST)
Dear netters,
I'm looking for articles comparing ionisation-potentials and
electron-affinities, obtained by using MINDO/3, MNDO, AM1 and PM3 and
experimental data (or ab-initio calculations). I'm especially interested in
molecules containing phenyl-, furane-, pyrrole- and thiophene-groups.
I already have the articles of M.J.S. Dewar and M.L. Mckee (J.Comp.Chem.,
p.84 (1983)) and M.J.S. Dewar and W. Thiel (J.Am.Chem.Soc. p.4907 (1977))
on the MNDO results for H,C,N,O en S-containing molecules.
I wonder if there are similar articles for the other three methods.
Greetings,
Gerd
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Gerd Thys
Dienst voor structuurchemie
Universiteitsplein
B-3610 wilrijk
BELGIUM
E-mail: thys at.at uia.ac.be
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