Subject: Re:1-3 kcal/mol

From: [email-masked] (John R. Nash)
Date: Fri, 2 May 1997 00:00:59 -0600

In this 1-3 kcal/mol discussion, I think it is appropriate to point out
that _relative_ energies and especially energy trends tend to be a lot more
reliable than absolute energies.  G2 theory and related methods work very
hard to reproduce experimental heats of formation (an absolute quantity);
if I'm looking at ethane's rotational barrier (a relative quantity), less
expensive levels of theory give a pretty good answer.

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John Nash                    [email-masked]
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