Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study

The Journal of Physical Chemistry. a
P Kraus, I Frank

Abstract

In this work, we compare the results obtained with 89 computational methods for predicting noncovalent bond lengths in weakly bound complexes. Evaluations for the performance in noncovalent interaction energies and covalent bond lengths obtained from five other data sets are included. The overall best performing density functional is the ωB97M-V method, achieving balanced results across all three categories. For noncovalent geometries, the best methods include B97M-V, B3LYP-D3(BJ) and DSD-PBEPBE-D3(BJ). The effects of systematic improvement of the density functional approximation and of dispersion corrections are also discussed.

References

Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Oct 15, 2010·The Journal of Chemical Physics·Dmitrij Rappoport, Filipp Furche
Jan 5, 2011·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Oct 14, 2011·Physical Chemistry Chemical Physics : PCCP·Sebastian Kozuch, Jan M L Martin
Nov 8, 2012·Physical Chemistry Chemical Physics : PCCP·Roberto Peverati, Donald G Truhlar
Feb 12, 2014·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Roberto Peverati, Donald G Truhlar
Feb 24, 2015·The Journal of Chemical Physics·Narbe Mardirossian, Martin Head-Gordon
Aug 10, 2015·The Journal of Chemical Physics·Stefan GrimmeAndreas Hansen
Jan 14, 2014·Journal of Chemical Theory and Computation·Ł M Mentel, E J Baerends
Oct 11, 2011·Journal of Chemical Theory and Computation·Ewa PapajakDonald G Truhlar
May 1, 2005·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar
Jan 6, 2016·Journal of Chemical Theory and Computation·Eric BremondCarlo Adamo
May 21, 2016·The Journal of Physical Chemistry Letters·Daniel G A SmithC David Sherrill
Jun 10, 2016·The Journal of Chemical Physics·Narbe Mardirossian, Martin Head-Gordon
May 11, 2017·Journal of Chemical Theory and Computation·Robert M ParrishC David Sherrill
Jul 25, 2017·The Journal of Chemical Physics·Eike CaldeweyherStefan Grimme
Jan 5, 2018·The Journal of Physical Chemistry. a·P KrausI Frank

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Citations

Feb 27, 2020·Physical Chemistry Chemical Physics : PCCP·Peter KrausJens-Uwe Grabow
Aug 28, 2019·Physical Chemistry Chemical Physics : PCCP·Sönke Oswald, Martin A Suhm
May 3, 2020·The Journal of Chemical Physics·Hannes C GottschalkMelanie Schnell
Jan 30, 2021·Chemistry : a European Journal·María Mar Quesada-MorenoMelanie Schnell
Apr 6, 2021·The Journal of Physical Chemistry. a·Alessio MelliCristina Puzzarini
Apr 22, 2021·Journal of Chemical Theory and Computation·Nisha MehtaLars Goerigk
Jun 17, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Donald McNaughtonJens-Uwe Grabow
Aug 6, 2021·Journal of Chemical Theory and Computation·Peter Kraus
Nov 11, 2020·The Journal of Physical Chemistry Letters·Stefan Vuckovic, Kieron Burke
Jul 25, 2020·The Journal of Physical Chemistry. a·Henrique B A CerqueiraAlexandre B Rocha

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