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

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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