Summary:G:SCRF and pKa

From: Jeremy R Greenwood <jeremy(-(at)-)med.su.oz.au>
Subject: Summary:G:SCRF and pKa
Date: Fri, 6 Sep 1996 00:47:37 +1000 (EST)

 Greetings all,
 In response to my questions regarding the reliability of IPCM and SCRF
 methods in general for calculating energies of aqueous solvation,
 particularly for heterocyclic tautomers, and the ab initio estimation
 of pKa, I received several requests for summaries, but only one reply.
 Many thanks to Christopher Cramer for his excellent answer. His work with
 Donald Truhlar (JACS 1991,113,8305-8311; 1993,115,8810-8817) addresses
 my needs very specifically, and I will probably pursue AMSOL as an
 alternative to ab initio SCRF methods, as well as viewing any aqueous
 phase calculations with circumspection.
 Jeremy
 --