Subject: pKa computation

From: "DUCA, JOSE" <[email-masked]>
Date: Wed, 9 Aug 2000 10:33:00 -0400

Dear CCLers,
     
     I have a few questions on pKa calculation methods:
     
     1. Is there any reliable method out there to compute pKa's for C-H 
     systems?
     2. How good is/can be the approach used in ACD Labs for C-H groups?
     3. Any hints to use ab initio methods to obtain pKa's?
     
     Any help on this will be greatly appreciated.
     
     José Duca