Subject: PM3tm

From: "Paneth" <[email-masked]>
Date: Fri, 7 May 1999 10:46:11 +0200

Folks!
I'm trying to calculate a transition state containing Co using PM3tm. I've
got two programs, which have this parametrization: Hyperchem 5.1 and PC
Spartan Pro. The problem is I've got also two different results:
1. bond distances in the TS differ by about 0.1 A for the moving hydrogen
2. listed energies are completely different, e.g., -400 kcal/mol in
Hyperchem vs. 1600 kcal/mol in Spartan (unfortunately it does not look like
a printout mistake J for cal since the energetic differences between TS and
reactants are also substantially different)
Thus my question: could someone provide me with/ point me to a good model to
test, which program gives correct results or another implementation of
PM3tm?
Thanks in advance, Piotr
******************************************************
Professor Piotr Paneth
Department of Chemistry, Technical University
Zeromskiego 116, 90-924 Lodz, Poland
phone/fax: (+48 42) 631-3199      fax: (+48 42) 636-5008