Subject: G1 Calculation on Hydroxylamine

From: "Debellis,Anthony MSM TCAD US" <[email-masked]>
Date: 30 Apr 1996 14:54:32 +0000

Heinz Schiffer wrote:
>Hi all,
>
>I am looking for experimentally measured bond dissociation energies of the
>O-R bond in R2NO-R compounds with R=H or R=CH3. I want to study larger
>systems with this structural unit and therefore want to to find out the 
best
>( price/performance ) ab initio ( ROHF, UHF, MP2 ) or density functional
>method ( LSDA and also non-local ones like B-VWN, B-LYP, B-P, B3-LYP ) for
>these systems. I will post a summary to the list. I wasn't able to find any 

>useful references in our library, so I would be very grateful to anyone of
>the community, who can help me out.
>
>Heinz
>
>-------------------------------------------------------
>Dr. Heinz Schiffer              65926 Frankfurt am Main
>Hoechst AG                      Phone ++49-69-305-2330
>Scientific Computing            Fax   ++49-69-305-81162
>
>Email : [email-masked]
>        [email-masked]
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Hello Heinz,

I don't have any experimental references but Ken Wiberg at Yale did 
calculations
at the G1 level on H2NX compounds which includes hydroxylamine.  The
reference is J.Phys.Chem. 1992, 96, 5800-5803.  If you find experimental
references, I would be interested.

Anthony DeBellis
Ciba
[email-masked]
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