CCL: CCCBDB version 17 released
- From: "Russell Johnson"
<russell.johnson],[nist.gov>
- Subject: CCL: CCCBDB version 17 released
- Date: Fri, 25 Sep 2015 12:36:22 -0400
Sent to CCL by: "Russell Johnson" [russell.johnson:+:nist.gov]
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) is a
website interface to a database of small-molecule gas-phase thermochemistry
and related properties (geometries, vibrations, dipoles, ...)
The goal of the CCCBDB is to provide benchmark experimental data for
validating quantum chemical codes and web pages for comparing experimental
and calculated data.
We have just released version 17 with a new interface: cccbdb.nist.gov
We are up 1709 molecules, and have results from over 500,000 calculations.
All feedback and comments are welcome: cccbdb~!~nist.gov
Thanks,
Russ Johnson