Subject: Re: CCL:Re[2]: how to calculate proton dissociation energy in GAUSSIAN03

From: Qiang Lu <qiangl=at=uci.edu>
Date: Sat, 19 Jun 2004 14:49:20 -0700

Hi Errol,

I think I understand now. There is no need to calculate the single
point calculation of H+. The difference BH-B between different B is
what we care and that will cancel the energy come from H+.

-- 
Best regards,
 Qiang                            mailto:qiangl=at=uci.edu

=================Original message text===============
Hi Errol,

Thank you for you reply. That is what I mean. And for the energy of
H+, can I simply do a single point calculation of H+?

-- 
Best regards,
 Qiang                            mailto:qiangl=at=uci.edu

=================Original message text===============
Hello,

You mean deltaE for the reaction BH --> B- + H+  , where BH is imidazole 
coordinated to Zn++?
You calculate the energy of the optimized structure BH, and the energy 
of the optimized B-, and take the difference in E of the of thr reactant 
and the products. The level of the calc may be mnportant, so work your 
way up.

EL
===

Qiang Lu wrote:

>Dear CCL-ers,
>
>I want to calculate the proton dissociation energy of imidazole when
>it is a ligand of ZN. Could you tell me some hint about how to perform
>it? Any suggestion will be helpful. Thank you in advance.
>
>  
>
>  
>

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