Subject: Re: CCL:pKa computation

From: "tek kno3" <[email-masked]>
Date: Wed, 09 Aug 2000 23:13:53 EST

>      I have a few questions on pKa calculation methods:
>      3. Any hints to use ab initio methods to obtain pKa's?

Hi list,

You can check: Nascimento M.A., "Ab Initio Calculations of Absolute pKa 
Values in Aqueous Solution I. Carboxilic Acids" et al. J.Phys.Chem. A, 103 
(1999), 11194

Cheers,

Guilherme Menegon
IQUSP - BRasil

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