Subject: Re: CCL:W:Activation barrier accuracy with B3LYP

From: Yan Zhao <yzhao^at^chem.umn.edu>
Date: Mon, 21 Mar 2005 15:58:40 CST

See :

 	 Tests of Second-Generation and Third-Generation Density Functionals for
Thermochemical Kinetics  Y. Zhao, J. Pu, B. J. Lynch, and D. G. Truhlar,
Phys. Chem. Chem. Phys. 6, 673 (2004).
 	 Development and Assessment of a New Hybrid Density Functional Model for
Thermochemical Kinetics  Y. Zhao, B. J. Lynch, and D. G. Truhlar,  J. Phys.
Chem. A. 108, 2715 (2004).
 	"Hybrid Meta Density Functional Theory Methods for Thermochemistry,
Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and
MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der
Waals Interactions," Y. Zhao and D. G. Truhlar, J.  Phys. Chem. A 108, 6908
(2004).
 	  Benchmark Database of Barrier Heights for Heavy Atom Transfer,
Nucleophilic Substitution, Association, and Unimolecular Reactions and its
Use to Test Theoretical Methods,  Y. Zhao and D. G. Truhlar, J.  Phys.
Chem. A. 109, 2012 (2005).

Yan

On 21 Mar 2005, Andreas, , Heyden wrote:
> Hi,
> 
> I have heard that DFT in general underestimates activation barriers for
> chemical reactions. Does anyone know if this is also the case for hybrid
> functionals like B3LYP?
> If anyone knows good references please let me know.
> 
> Regards,
> Andreas
> 
> 
> -= This is automatically added to each message by the mailing script =-
> To send e-mail to subscribers of CCL put the string CCL: on your Subject:
> line
> and send your message to:  CHEMISTRY^at^ccl.net
> 
> Send your subscription/unsubscription requests to:
CHEMISTRY-REQUEST^at^ccl.net 
> HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 
> 
> If your is mail bouncing from ccl.net domain due to spam filters, please
> use the Web based form from CCL Home Page 
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
> 
> 
> 
> 
> 
> 
***************************************
Yan Zhao     yzhao^at^chem.umn.edu
Smith Hall 232      (612)-625-5311
Department of Chemistry
University of Minnesota
207 Pleasant St SE
Minneapolis, MN 55455
***************************************