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 subset
• The W4-08 and W4-08woMR subsets
• The G21IP subset
• The G21EA subset
• The PA subset
• The SIE11 subset
• The BHPERI subset
• The BH76 and BH76RC subsets
• The RSE43 subset
• The O3ADD6 subset
• The G2RC subset
• The AL2X subset
• The NBPRC subset
• The ISO34 subset
• The ISOL22 subset
• The DC9 subset
• The DARC subset
• The ALK6 subset
• The BSR36 subset
• The IDISP subset
• The WATER27 subset
• The S22 subset
• The ADIM6 subset
• The RG6 subset
• The HEAVY28 subset
• The PCONF subset
• The ACONF subset
• The SCONF subset
• The CYCONF subset

Weighted total mean absolute deviations

A list of weighted total mean absolute deviations (WTMADs) for a variety of density functionals can be found here.