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Date: Thu, 24 Jun 1999 17:16:00 -0400 (EDT)
From: "E. Lewars" <elewars: at :alchemy.chem.utoronto.ca>
Message-Id: <199906242116.RAA27841#* at *#alchemy.chem.utoronto.ca>
To: chemistry |-at-| ccl.net
Subject: CALC ACTIVATION E AND STABILITY

1999 June 24

Hello,
Does anyone know have some *experimental facts* for the relationship between
ab initio (or DFT, or semiempirical) calculated activation enewrgies and
stability? I mean simply the transition state energy minus the reactant energy,
for formally unimolecular reactions, e.g. isomerizations, or decompositions.
  How high does the calculated barrier have to be for the compound to be
isolable at room temperature, for example, from actual experience in the lab?

  Thanks
    E. Lewars
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