A critical comparison of CH⋯π <i>versus</i> π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods-Reference-Cited by-同舟云学术

A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

Published:2023 Issue:6 Volume:25 Page:4824-4838
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Herman Kristina M.¹^ORCID,Aprà Edoardo²^ORCID,Xantheas Sotiris S.¹³^ORCID

Affiliation:

1. Department of Chemistry, University of Washington, Seattle, WA 98195, USA

2. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA

3. Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, WA, 99352, USA

Abstract

We have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface and used them to evaluate to assess the accuracy of numerous lower scaling methods for both the structures and energetics.

Funder

University of Washington

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04335A

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1. C-H…pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability

2. CH–π hydrogen bonds in biological macromolecules

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