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Correction: Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance
Pascal
Vermeeren
a,
Marco
Dalla Tiezza
a,
Mark E.
Wolf
b,
Mitchell E.
Lahm
b,
Wesley D.
Allen
*bc,
Henry F.
Schaefer
*b,
Trevor A.
Hamlin
*a and
F. Matthias
Bickelhaupt
*ad
aDepartment 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. E-mail: t.a.hamlin@vu.nl; f.m.bickelhaupt@vu.nl
bCenter for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA. E-mail: ccq@uga.edu
cAllen Heritage Foundation, Dickson, TN 37055, USA
dInstitute for Molecules and Materials (IMM), Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands
First published on 4th March 2024
Abstract
Correction for ‘Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance’ by Pascal Vermeeren et al., Phys. Chem. Chem. Phys., 2022, 24, 18028–18042, https://doi.org/10.1039/D2CP02234F.
In our paper the performance of 60 density functionals were assessed, including the range-separated hybrid functional ωB97X-D. We have identified a technical issue in the implementation of this functional, that is, the dispersion correction for ωB97X-D in the ADF software package. Therefore, the data for ωB97X-D in both Table 3 and 4 should be disregarded.
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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