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/C7CP04913G1.
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 functionals2

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

Download as pdf62

Links

  1. http://dx.doi.org/10.1039/C7CP04913G
  2. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/functional/functional.html
  3. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/W4-11.html
  4. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/G21EA.html
  5. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/G21IP.html
  6. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/DIPCS10.html
  7. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/PA26.html
  8. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/SIE4x4.html
  9. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ALKBDE10.html
  10. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/YBDE18.html
  11. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/AL2X6.html
  12. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/HEAVYSB11.html
  13. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/NBPRC.html
  14. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ALK8.html
  15. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/RC21.html
  16. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/G2RC.html
  17. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BH76RC.html
  18. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/FH51.html
  19. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/TAUT15.html
  20. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/DC13.html
  21. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/MB16-43.html
  22. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/DARC.html
  23. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/RSE43.html
  24. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BSR36.html
  25. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/CDIE20.html
  26. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ISO34.html
  27. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ISOL24.html
  28. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/C60ISO.html
  29. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/PArel.html
  30. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BH76.html
  31. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BHPERI.html
  32. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BHDIV10.html
  33. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/INV24.html
  34. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BHROT27.html
  35. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/PX13.html
  36. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/WCPT18.html
  37. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/RG18.html
  38. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ADIM6.html
  39. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/S22.html
  40. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/S66.html
  41. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/HEAVY28.html
  42. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/WATER27.html
  43. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/CARBHB12.html
  44. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/PNICO23.html
  45. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/HAL59.html
  46. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/AHB21.html
  47. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/CHB6.html
  48. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/IL16.html
  49. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/IDISP.html
  50. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ICONF.html
  51. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/ACONF.html
  52. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/Amino20x4.html
  53. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/PCONF21.html
  54. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/MCONF.html
  55. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/SCONF.html
  56. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/UPU23.html
  57. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/BUT14DIOL.html
  58. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/WTMAD-1-zero.html
  59. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/WTMAD-1-D3.html
  60. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/WTMAD-2-zero.html
  61. http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/WTMAD-2-D3.html
  62. https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/si_gmtkn55.pdf