Subject: Re: CCL:B3LYP s B3P86

From: Per-Ola Norrby <[email-masked]>
Date: Wed, 21 Nov 2001 07:53:30 +0100

>Dear CClers,
>
>I am looking for papers discussing the comparison of B3LYP vs B3P86 
>in transition metal systems
>(first or second row only). I am especially interested in their 
>ability to calulate structural
>data accurately. Any hints would be appreciated,
>Meike reinhold
>
>=====
>Meike Reinhold
>Chemistry Department
>University of York
>UK

	A good source would be "Computational Organometallic 
Chemistry", edited by Tom Cundari, avaliable from Marcel-Dekker. 
Specifically, chapter 4 by Diedenhofen, Wagener, and Frenking, does 
exactly the comparison you're asking for.

	You can find the book at this link:
http://www.dekker.com/servlet/product/productid/0478-9

	Best,

	Per-Ola
-- 

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Per-Ola Norrby, Assoc. Professor, http://compchem.dfh.dk/PeO/
Technical University of Denmark, Dept. of Chem., Org. Chem.
Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark
Email: [email-masked]  tel +45-45252123,  fax +45-45933968