GMTKN24 - A database for general main group thermochemistry, kinetics, and non-covalent interactions
This web site is an overview of the GMTKN24 database, recently presented by
L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2010, 6, 107-126.
Below, a list with links to all 24 subsets is shown. For each subset, the relevant reference values are given.
Furthermore, all necessary geometries (in TURBOMOLE format) are available for download (as zip files).
All results for all density functionals tested so far are also given.
This web site was last updated on 04/20/2010.
Subsets
- The MB08-165 subset1
- The W4-08 and W4-08woMR subsets2
- The G21IP subset3
- The G21EA subset4
- The PA subset5
- The SIE11 subset6
- The BHPERI subset7
- The BH76 and BH76RC subsets8
- The RSE43 subset9
- The O3ADD6 subset10
- The G2RC subset11
- The AL2X subset12
- The NBRC subset13
- The ISO34 subset14
- The DC9 subset15
- The DARC subset16
- The IDISP subset17
- The WATER27 subset18
- The S22 subset19
- The PCONF subset20
- The ACONF subset21
- The SCONF subset22
- The CYCONF subset23
Weighted total mean absolute deviations
A list of weighted total mean absolute deviations (WTMADs) for a variety of density functionals can be found here24.
Links
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/MB08-165.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/W4-08.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/G21IP.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/G21EA.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/PA.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/SIE11.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/BHPERI.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/BH76both.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/RSE43.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/O3ADD6.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/G2RC.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/AL2X.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/NBRC.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/ISO34.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/DC9.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/DARC.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/IDISP.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/WATER27.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/S22.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/PCONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/ACONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/SCONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/CYCONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN24/WTMADs.html