Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set-Reference-Cited by-同舟云学术

Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set

Published:2022 Issue:47 Volume:24 Page:28831-28843
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gorges Johannes¹^ORCID,Grimme Stefan¹^ORCID,Hansen Andreas¹^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Clausius-Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany

Abstract

We introduce a set of 13 supramolecular complexes featuring diverse non-covalent interactions with heavy main group elements (Zn, As, Se, Te, Br, I), high charges (−2 up to +4), and large systems with up to 266 atoms (HS13L).

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP04049B

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