Subject: B3LYP vs BP86 functionals for orgnometallics

From: "Dr. Peter Burger" <[email-masked]>
Date: Mon, 31 Jan 2000 14:43:51 +0100

Dear CCL netters,

could perhaps someone point me towards a critical review/paper,
in  which _experimentally_ derived relative energies for
organometallic isomers have been compared to results from B3LYP and BP86
DFT calculations?

Somehow, the literatur seems to indicate that the B3LYP rel. energies are
more accurate than those obtained with BP86 or BLYP functionals. But is
this really justified? - in particular since B3LYP is "parametrized" for
organic systems? What about results of groups that use exclusively pure
DFT programs, e.g. DMOL or ADF? Are there studies less reliable
(exaggerated) ???! 

Comments are also welcome.

Regards,

Peter

--------------------------------
Peter Burger
Anorg.-chem Institut
Universitaet Zuerich