CCL:G: Thermodynamics and kinetics with DFT for organometallic systems
- From: Wai-To Chan <chan,curl.gkcl.yorku.ca>
- Subject: CCL:G: Thermodynamics and kinetics with DFT for
- Date: Tue, 6 Feb 2007 17:29:58 -0500 (EST)
Sent to CCL by: Wai-To Chan [chan * curl.gkcl.yorku.ca]
Sorry to interject another question without answering yours. Is
that MPW1K has been shown to be the choice of DFT method
for reaction barriers for the kinetics of organometallic systems?
I seem to remember MPW1K was calibrated against accurate
barriers to mainly organic radical reactions when it was
first reported. Did the Truhlar group recommend MPW1K
for organometallic reactions as well in follow-up works?
Could someone points to me references on the accuracy of
the application of MPW1K to organometallic systems which I
might have missed? Thanks.
First of all thank you all for responding to my previous posting regarding the
DF's for reaction pathway calculations in g03 for organometallic catalytic
Well, I have a follow up question now. If I am going to use, say, MPW1K to
calculate reaction barrier, but all my intermediates were calculated with, say,
BP86, would these energies be flawed. My understanding is that the authors of
MPW1K state that this DF is not good for energetics and geometries of stable
molecules. Would I have to employ MPW1K separately from BP86 in my studies, but
use BP86 for reactive intermediates and MPW1K for transition states? Would such
a comparison be valid at all? I'm sorry if this is a naive question, which it
is, but I am very new to this. Any answers would be greatly appreciated.
Thank you very much in advance,