Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids-Reference-Cited by-同舟云学术

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids

Published:2021 Issue:45 Volume:23 Page:25558-25564
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kim Minho¹^ORCID,Gould Tim²^ORCID,Izgorodina Ekaterina I.³^ORCID,Rocca Dario¹,Lebègue Sébastien¹^ORCID

Affiliation:

1. Université de Lorraine and CNRS, LPCT, UMR 7019, Vandoeuvre-lès-Nancy 54506, France

2. Queensland Micro- and Nanotechnology Centre, Griffith University, Nathan, Queensland 4111, Australia

3. School of Chemistry, Monash University, Clayton Victoria, Australia

Abstract

We test a number of dispersion corrected Generalized Gradient Approximation (GGA) and meta-GGA functionals for their ability to predict the interactions of ionic liquids, and show that most can achieve energies within 1 kcal mol−1 of benchmarks.

Funder

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03888E

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