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GMTKN55

GMTKN55 - A database for general main group thermochemistry, kinetics, and non-covalent interactions

This web site is an overview of the GMTKN55 database, recently presented by
L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017, DOI 10.1039/C7CP04913G.
It is an extension of GMTKN30 (L. Goerigk and S. Grimme in J. Chem. Theory Comput. 2011, 7, 291-309.) Below, a list with links to all 55 subsets is shown. For each subset, the relevant reference values are given.
Furthermore, all necessary geometries (in TURBOMOLE format) are available for download (as tar file).
For the subset MB16-43, the mean value of the relative energies of 414.73 kcal/mol given in Table 1 of the paper is wrong, the correct value must be 468.39 kcal/mol. Hence, the mean value of all relative energies required for the calculation of the WTMAD-2 is also slightly larger such that all WTMAD-2 values given in the paper are also slightly wrong, but without influencing the qualitative conclusions of the paper.
This web site was last updated on 11/12/2019.

Results sorted by functionals

Subsets

basic properties and reaction energies for small systems

reaction energies for large systems and isomerisation reactions

reaction barrier heights

Intermolecular noncovalent interactions

Intramolecular noncovalent interactions

Weighted total mean absolute deviations

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

 

Supporting Information

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