RE: DFT functionals comparison

Jim,
 This might help:
 Tests of second-generation and third-generation density functionals for
 thermochemical kinetics
 Zhao, Y; Pu, JZ; Lynch, BJ; Truhlar, DG
 Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 2004; v.6, no.4, p.673-676
 It covers barrier heights and atomization energies.
 They did leave out KMLYP however.  We've run the same tests as described
 in the paper using KMLYP with the following results.
 					BH6		AE6
 					MSE	MUE	MSE	MUE
 KMLYP/DIDZ w/ HLC			-2.86	2.86	-0.79	0.98
 KMLYP/MG3S w/ HLC			-2.92	2.92	0.18	0.45
 KMLYP/6-311+G(2df,2p) w/ HLC	-2.92	2.92	0.06	0.50
 MMUE KMLYP w/ HLC			1.80
 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.
 It is important to apply the high level correction (HLC) as specified in
 the original KMLYP reference in order to obtain good AE results.
 Hope this helps.
 Joseph Han
 Department of Chemical Engineering
 Stanford University
 650-723-0420
 FAX:  650-725-7294
 > -----Original Message-----
 > From: Computational Chemistry List
 > [mailto:chemistry-request^at^ccl.net] On Behalf Of Jim Kress
 > Sent: Thursday, April 08, 2004 12:57 PM
 > To: chemistry^at^ccl.net
 > Subject: CCL:DFT functionals comparison
 >
 >
 > I searched the CCL archive and could find nothing on this topic.
 >
 > Does anyone on the list know of (and would share) a (recent)
 > comprehensive
 > review of DFT functionals and the quality of their prediction
 > of molecular
 > properties?
 >
 > Thanks.
 >
 > Jim
 >
 >
 >
 >
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