Subject: IP and EA in semi-empirical methods

From: Gerd Thys <[email-masked]>
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

------------------------------------------------------------------------
Gerd Thys
Dienst voor structuurchemie
Universiteitsplein
B-3610 wilrijk
BELGIUM 
E-mail: [email-masked] 
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