Subject: RE: DFT functionals comparison

From: Wai-To Chan <chan/at/curl.gkcl.yorku.ca>
Date: Tue, 13 Apr 2004 03:19:03 -0400 (EDT)

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These results would place KMLYP near the top compared with all the other
tested methods.  The only method that does a better job predicting
barrier heights is MPW1K, but the MPW1K atomization energies have a
larger error.  The KMLYP atomization energies are comparable with the
best shown in the paper.  Finally, the MMUE would be the best of all the
methods evaluated.

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  Don Truhlar has just reported another DFT method BB1K. This method outperforms 
his MPW1K method for both barrier height and atomization energy calculations. 
Comparision of BB1K with other DFT methods is reported in 

"Development and assessment of a new hybrid density functional model for
thermochemical kinetics" 
J phys chem A (2004), vol 108 pg 2715--2719 

   I've tested KMLYP in my recent (unpublished) works. Not sure if the method is 
sufficiently reliable for organic radical reactions with near-zero energy barrier.
I found it surprisingly accurate for certain difficult transition metal 
cluster system (cationic gold cluster) though. 

Wai-To Chan