Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Journal of Chemical Theory and Computation
Jan Rezác

Abstract

The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of noncovalent interactions with a new generation of benchmark data sets. This Article presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by 10-point dissociation curves (HB375×10, IHB100×10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The Article also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parametrization of semiempirical QM methods is also discussed.

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Citations

Oct 21, 2020·Chemistry : a European Journal·Markus BurschDaniel B Werz
Feb 24, 2021·Journal of Chemical Theory and Computation·Kristian KřížJan Řezáč
Mar 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ilya G Shenderovich, Gleb S Denisov
May 20, 2021·Journal of Chemical Information and Modeling·Bruno Cuevas-Zuviría, Luis F Pacios
Aug 14, 2021·Current Opinion in Structural Biology·Vyshnavi VennelakantiHeather J Kulik
Nov 5, 2020·The Journal of Physical Chemistry. a·Reza Hemmati, Konrad Patkowski
Sep 18, 2020·Journal of Chemical Theory and Computation·Jan Řezáč
Sep 3, 2020·The Journal of Physical Chemistry. B·Junichi OnoHiromi Nakai

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