Subject: Database for Computational Thermochemistry

From: Russ Johnson <[email-masked]>
Date: Mon, 09 Sep 1996 16:16:05 -0400

NIST is assembling a database of calculations relevant to molecular 
thermochemistry. This computational database will tie in with the 
current NIST chemical database (http://webbook.nist.gov/chemistry) of 
experimental enthalpies, heat capacities, entropies, ionization energies 
and appearance energies. We are interested in the same quantities that 
have been obtained through computational chemistry (ab initio, density 
functional theory, semiempirical, molecular mechanics). In addition we 
want properties relevant to the derivation of thermochemical data, such 
as absolute energies, geometries, and vibrational frequencies.

The goal is to have an evaluated database for use by both computational 
and non-computational chemists, with a web access similar to or included 
in the WebBook mentioned above for easy access. 

There are existing databases which we know about, such as Carl Melius' 
database on his BAC-MP4 calculations: 
(http://herzberg.ca.sandia.gov/cgi-bin/carlbrowser.tcl) 
At the start of this project, I would like to know what other databases 
are already available, and what is desired in a database. 
So my questions are:

What other databases of computational information relevant to 
thermochemistry are available? How are they accessed? 

What databases do you use? What databases do you want? How should they 
be accessed?

Please reply to me: [email-masked]
Russell D. Johnson III
Research Chemist
Physical and Chemical Properties Division
National Institute of Standards and Technology
Gaithersburg, MD 20899
voice 301+975-2513     fax  301+975-3670
email: [email-masked]