From owner-chemistry-!at!-ccl.net Fri Sep 25 13:14:01 2015 From: "Russell Johnson russell.johnson]_[nist.gov" To: CCL Subject: CCL: CCCBDB version 17 released Message-Id: <-51779-150925123623-20568-Czqsf6f/SsQTULyy08p/Mg-$-server.ccl.net> X-Original-From: "Russell Johnson" 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