From owner-chemistry*- at -*ccl.net Thu Mar 29 11:28:00 2012
From: "Jaccob Madhavan chemjaccob(~)yahoo.co.in" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: calcualtion of kinetic isotopic effect values
Message-Id: <-46591-120329112655-15220-ee9Z4tw7a2KL1DO1P/sxVQ++server.ccl.net>
X-Original-From: "Jaccob  Madhavan" <chemjaccob%%yahoo.co.in>
Date: Thu, 29 Mar 2012 11:26:51 -0400


Sent to CCL by: "Jaccob  Madhavan" [chemjaccob _ yahoo.co.in]
Dear Friends,

Greetings! For the calculation of kinetic isotopic effect(KIE) values, optimization with deutrium is needed or only frequency calcualtion is enough. Any help in this regard will be highily appreciated.

with best regards
Jaccob