How do density functionals affect the Hirshfeld atom refinement?-Reference-Cited by-同舟云学术

How do density functionals affect the Hirshfeld atom refinement?

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

Author:

Landeros-Rivera Bruno¹^ORCID,Ramírez-Palma David²,Cortés-Guzmán Fernando³^ORCID,Dominiak Paulina M.⁴^ORCID,Contreras-García Julia¹^ORCID

Affiliation:

1. CNRS, UMR 7616, Laboratoire de Chimie Théorique, Paris, France

2. Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN (CINVESTAV), Avenida IPN 2508, Col. San Pedro Zacatenco, Ciudad de México, 07360, Mexico

3. Universidad Nacional Autónoma de México, Instituto de Química, Ciudad Universitaria, Ciudad de México, 04510, Mexico

4. Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland

Abstract

The X–H bonds obtained from Hirshfeld atom refinements elongate with Hartree–Fock exchange in contrast to geometry optimizations. These results suggest new venues in benchmarking density functionals with respect to experimental crystallographic data.

Funder

Consejo Nacional de Ciencia y Tecnología

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/D2CP04098K

Reference59 articles.

1. Quantum crystallography: A perspective

2. DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs

3. Quantum Crystallography in the Last Decade: Developments and Outlooks

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Current developments and trends in quantum crystallography;Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials;2024-06-18

2. Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors;IUCrJ;2024-03-01

3. Hirshfeld atom refinement of metal–organic frameworks for accurate positioning of hydrogen atoms and disorder analysis;Chemical Communications;2023