From thys@schs.uia.ac.be Thu Mar 31 08:02:24 1994 Received: from sch2.uia.ac.be for thys@schs.uia.ac.be by www.ccl.net (8.6.4/930601.1506) id HAA08614; Thu, 31 Mar 1994 07:45:10 -0500 Received: from localhost by sch2.uia.ac.be (8.6.4/Ultrix3.0-C) id OAA11120; Thu, 31 Mar 1994 14:43:42 +0200 Date: Thu, 31 Mar 1994 14:43:35 +0200 (MET DST) From: Gerd Thys Subject: IP and EA in semi-empirical methods To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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: thys@uia.ac.be ------------------------------------------------------------------------