Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance-Reference-Cited by-同舟云学术

Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

Published:2022 Issue:30 Volume:24 Page:18028-18042
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Vermeeren Pascal¹^ORCID,Dalla Tiezza Marco¹^ORCID,Wolf Mark E.²^ORCID,Lahm Mitchell E.²^ORCID,Allen Wesley D.²³^ORCID,Schaefer Henry F.²^ORCID,Hamlin Trevor A.¹^ORCID,Bickelhaupt F. Matthias¹⁴^ORCID

Affiliation:

1. Department of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands

2. Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA

3. Allen Heritage Foundation, Dickson, TN 37055, USA

4. Institute for Molecules and Materials (IMM), Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands

Abstract

A hierarchical ab initio benchmark up to CCSDT(Q)/CBS in combination with a DFT performance study reveals meta-hybrid M06-2X functional as the best performing functional for accurately describing pericyclic reactions.

Funder

U.S. Department of Energy

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

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/D2CP02234F

Reference112 articles.

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