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

• The W4-11 subset
• The G21EA subset
• The G21IP subset
• The DIPCS10 subset
• The PA26 subset
• The SIE4x4 subset
• The ALKBDE10 subset
• The YBDE18 subset
• The AL2X6 subset
• The HEAVYSB11 subset
• The NBPRC subset
• The ALK8 subset
• The RC21 subset
• The G2RC subset
• The BH76RC subset
• The FH51 subset
• The TAUT15 subset
• The DC13 subset

reaction energies for large systems and isomerisation reactions

• The MB16-43 subset
• The DARC subset
• The RSE43 subset
• The BSR36 subset
• The CDIE20 subset
• The ISO34 subset
• The ISOL24 subset
• The C60ISO subset
• The PArel subset

reaction barrier heights

• The BH76 subset
• The BHPERI subset
• The BHDIV10 subset
• The INV24 subset
• The BHROT27 subset
• The PX13 subset
• The WCPT18 subset

Intermolecular noncovalent interactions

• The RG18 subset
• The ADIM6 subset
• The S22 subset
• The S66 subset
• The HEAVY28 subset
• The WATER27 subset
• The CARBHB12 subset
• The PNICO23 subset
• The HAL59 subset
• The AHB21 subset
• The CHB6 subset
• The IL16 subset

Intramolecular noncovalent interactions

• The IDISP subset
• The ICONF subset
• The ACONF subset
• The Amino20x4 subset
• The PCONF21 subset
• The MCONF subset
• The SCONF subset
• The UPU23 subset
• The BUT14DIOL subset

Weighted total mean absolute deviations

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

• WTMAD-1 without dispersion correction
• WTMAD-1 with dispersion correction
• WTMAD-2 without dispersion correction
• WTMAD-2 with dispersion correction

Supporting Information

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