Database for Computational Thermochemistry

[Russ Johnson <rdj3 %-% at %-% ENH.NIST.GOV>]

 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: russell.johnson %-% at %-% nist.gov
 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: russell.johnson %-% at %-% nist.gov