CCL:G: Energy barriers-BLYP method
- From: Nagesh Babu Idupulapati <nbi002.:.LaTech.edu>
- Subject: CCL:G: Energy barriers-BLYP method
- Date: Thu, 06 Mar 2008 16:46:06 -0600
Sent to CCL by: Nagesh Babu Idupulapati [nbi002*_*LaTech.edu]
Dear CCL members
I am performing Transition state calculations on a particular enzyme oxidation
mechanism by obtaining reactant, intermediates and product using
gaussian calculations using BLYP/6-31G** method and basis set.
Iam getting energy barriers between 20-30 kcal/mol between different
intermediates and transition states involved in the mechanism.
Actually, there is no experimental evidence for me to compare these
barriers for that particular enzyme.
can anybody please let me know, whether the energy barriers obtained
by this BLYP are underestimated or overestimated?????
I really need to justify my results, if they are ok
I would really appreciate anybody's help.
Regards
Nagesh
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