From rdj3 "-at-" ENH.NIST.GOV Mon Sep 9 16:54:15 1996 Received: from ENH.NIST.GOV for rdj3&$at$&ENH.NIST.GOV by www.ccl.net (8.7.5/950822.1) id QAA25303; Mon, 9 Sep 1996 16:17:56 -0400 (EDT) Received: from h178079 (h178079.nist.gov) by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I9A4OCD82800YK2K |-at-| ENH.NIST.GOV> for chemistry |-at-| www.ccl.net; Mon, 09 Sep 1996 16:16:39 -0400 (EDT) Date: Mon, 09 Sep 1996 16:16:05 -0400 From: Russ Johnson Subject: Database for Computational Thermochemistry X-Sender: rdj3;at;enh.nist.gov To: chemistry \\at// www.ccl.net Message-id: <01I9A4OCIUMA00YK2K: at :ENH.NIST.GOV> MIME-version: 1.0 X-Mailer: Windows Eudora Version 2.1.1 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT 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