Subject: accuracy of relative energies with DFT

From: Silviu Zilberman <silviu _+_ Princeton.EDU>
Date: Wed, 22 Jun 2005 17:30:53 -0400

Hi,

I have been studying transition metal complexes with DFT (PBE 
xc-functional). I think that a typical accuracy of PBE is around 10 
kcal/mol.

I was wondering, when comparing very similar isomers, should I expect 
higher accuracy in the relative total energies. I have seen papers 
reporting differences of ~1 kcal/mol, but is it reliable?

Thanks, SIlviu.