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Re^2: Theory/basis set for Pd catalysts?

Slawomir Janicki
slawomir.janicki@comcast.net

Thanks Sanya,

Do you know if any particular DFT method gave better results than others?

Slawomir

On Sun Nov 15 '09 8:01pm, sanya wrote
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>I think DFT with some double- or triple-zeta quality basis set will be OK, at least for geometry. AFAIK, catalysts for a Suzuki reaction are just complexes, not metal clusters, so DFT will work.

>On Sat Nov 7 '09 0:27am, Slawomir Janicki wrote
>-----------------------------------------------
>>Hi,

>>I need to optimize some Pd+ligand catalysts for a Suzuki reaction. Is there a set of theory + basis set that can reproduce the experimental results for this system?

>>Slawomir

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