Subject: cff91/ Benzene

From: "Rochus Schmid" <[email-masked]>
Date: Fri, 17 May 1996 17:21:49 -0600

Dear Netters,

Does anyone of you know about a reference or has someone personal experience
concerning the quality of the cff91-forcefield to describe various properties
of Benzene:

	- vdW Dimers (structures and bonding energies)
	- liquid structure (density, CC-rdf ...)
	- energy of evaporation
	- crystal structure

I have a number of exp. ref. and ref. concerning other forcefields.
Among them:

Schlag et al., JACS 1994, 116, 3500. (ab initio)
Pettersson, Liljefors, J. Comput. Chem. 1987, 8, 1139. (MM2/MMP2)
Allinger, Lii, J. Comput. Chem. 1987, 8, 1146. (MM3)
Jorgensen, Severance, JACS 1990, 112, 4768.    (OPLS-type)

I would like to know if someone has studied the performance of cff91.
Maybe the Biosym (now MSI) people have done it when parametrizing?

Thanks in advance.

Rochus

-- 

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Rochus Schmid
Technische Universitaet Muenchen	Tel. 	++49 89 3209 3140
Anorganisch Chemisches Institut 1	Fax. 	++49 89 3209 3473
Prof. W. A. Herrmann			E-mail:	
Lichtenbergstrasse 4			[email-masked]
85747 Garching
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