Subject: Molecular energy data

From: "Suzanne W. Slayden" <[email-masked]>
Date: Mon, 13 Jan 1997 17:59:51 -0500 (EST)

Dear Netters:

	I'm looking for energies of small functionalized organic compounds
calculated at least at the 6-31G level.  I'm particularly interested in
compounds such as ethyl and propyl alcohol, ethyl and propyl amine, etc. 
(Some of the n- and t-butyl compounds are found in K. Wiberg JOC 1991, 56,
544 and the methyl compounds calculated earlier are referenced). 
	
	There is a series of articles by N.L. Allinger and coworkers
supposedly containing the data I need.  However, the only one of these which
is in our library (JACS 1992, 114, 2880) doesn't report the results of the
energy calculations but instead processes the data further.  The information
is not with the supplementary data. 

	Does anyone know whether or not the other articles [J. Phys. Org.
Chem.  1990, 3, 732; 1992, 5, 225; Heteroatom Chem., 1992, 3, 69] contain the
original data (I'll try to order these from interlibrary loan, but of course
I need the data today!)?  If the data are not in these articles, do you know
where I could obtain them? 

Thanks for any help you can give me.

 Suzanne Slayden

|---------------------------|
|  Suzanne W. Slayden       |
|  Chemistry Department 3E2 |
|  George Mason University  |
|  Fairfax, VA 22030-4444   |
|  [email-masked]         |
|---------------------------|

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From: "Suzanne W. Slayden" <[email-masked]>
Date: Mon, 13 Jan 1997 20:02:59 -0500 (EST)

On Mon, 13 Jan 1997, I wrote:
> energy calculations but instead processes the data further. 

	Well, the answer is before my very eyes in the alphabet soup of
the aforementioned article!  Of course the energies were published. 
Sending e-mail to an entire list immediately allowed me to see my mistake. 
;-)

Suzanne Slayden