Subject: pyramidalization of amides

From: Russ Johnson <[email-masked]>
Date: Fri, 02 Aug 2002 11:54:17 -0400

Hello,
        The NIST Computational Chemistry Comparison and Benchmark database (http://srdata.nist.gov/cccbdb) has experimental data and a bunch of calculations for a few amides: acetamide, urea, and version 7 (September 2002) will have experimental data as well for formamide and alanine. The pyramidalization can be compared at different levels of theory by looking a the HNCH dihedral, which is 180 degrees for a planar amide. 
The comparison can be set up in section IV.D.1

Hope this helps,
Russ Johnson

Dr. Russell D. Johnson III 
Research Chemist 
National Institute of Standards and Technology 
Computational Chemistry Group 
100 Bureau Drive, Stop 8380 
Gaithersburg, MD 20899-8380 
voice 301+975-2513     fax  301+869-4020 
email: [email-masked]