GMTKN30 - A database for general main group thermochemistry, kinetics, and non-covalent interactions
This web site is an overview of the GMTKN30 database, recently presented by
L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2011, 7, 291-309.
It is an extension of GMTKN24 (L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2010, 6, 107-126.) Three subsets were modified, six new sets were added.
Below, a list with links to all 30 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 and wave function based methods tested so far are also given. This also includes the results published by L. Goerigk and S. Grimme in Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
This web site was last updated on 03/09/2011.
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 NBPRC subset13
- The ISO34 subset14
- The ISOL22 subset15
- The DC9 subset16
- The DARC subset17
- The ALK6 subset18
- The BSR36 subset19
- The IDISP subset20
- The WATER27 subset21
- The S22 subset22
- The ADIM6 subset23
- The RG6 subset24
- The HEAVY28 subset25
- The PCONF subset26
- The ACONF subset27
- The SCONF subset28
- The CYCONF subset29
Weighted total mean absolute deviations
A list of weighted total mean absolute deviations (WTMADs) for a variety of density functionals can be found here30.
Links
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/MB08-165.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/W4-08.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/G21IP.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/G21EA.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/PA.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/SIE11.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/BHPERI.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/BH76both.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/RSE43.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/O3ADD6.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/G2RC.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/AL2X.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/NBPRC.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/ISO34.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/ISOL22.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/DC9.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/DARC.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/ALK6.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/BSR36.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/IDISP.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/WATER27.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/S22.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/ADIM6.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/RG6.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/HEAVY28.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/PCONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/ACONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/SCONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/CYCONF.html
- http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN30/WTMADs.html