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A benchmark study of dioxygen complexes based on coupled cluster and density functional theory

A set of five compounds containing peroxo, superoxo or bis-mu-oxo moieties has been studied in the gas phase using CCSD(T)/aug-cc-pVQZ, also in combination with Goodson’s continued fraction approach. The corresponding analytical frequencies corroborate assignments of bands from experiments, and thus provide a consistent set of reference data that can be used for benchmarking a range of density functional approximations. A total of 100 density functionals have been checked for the general bond lengths, the specific peroxo/superoxo bond lengths, angles, and vibrational frequencies. There is not one density functional that performs equally well for all of these properties, not even within one class of density functionals

The authors would like to thank AEI/MCIN (CTQ2017-87392-P, PID2020-114548GB-I00) and GenCat (2021 SGR 00487) for funding

Manager: Agencia Estatal de Investigación
Author: Swart, Marcel
Reimann, Marc
Date: 2024 August 13
Abstract: A set of five compounds containing peroxo, superoxo or bis-mu-oxo moieties has been studied in the gas phase using CCSD(T)/aug-cc-pVQZ, also in combination with Goodson’s continued fraction approach. The corresponding analytical frequencies corroborate assignments of bands from experiments, and thus provide a consistent set of reference data that can be used for benchmarking a range of density functional approximations. A total of 100 density functionals have been checked for the general bond lengths, the specific peroxo/superoxo bond lengths, angles, and vibrational frequencies. There is not one density functional that performs equally well for all of these properties, not even within one class of density functionals
The authors would like to thank AEI/MCIN (CTQ2017-87392-P, PID2020-114548GB-I00) and GenCat (2021 SGR 00487) for funding
Format: application/pdf
Document access: http://hdl.handle.net/10256/25277
Language: eng
Collection: info:eu-repo/semantics/altIdentifier/doi/10.21468/SciPostChem.3.1.001
info:eu-repo/semantics/altIdentifier/issn/2772-6762
CTQ2017-87392-P
PID2020-114548GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-87392-P/ES/CHARACTERIZATION AND PREDICTION OF SHORT-LIVED TRANSITION-METAL SPECIES/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-114548GB-I00/ES/CORRELATING FUNCTIONALITY/
Rights: Reconeixement 4.0 Internacional
Rights URI: http://creativecommons.org/licenses/by/4.0
Subject: Compostos de coordinació
Coordination compounds
Química computacional
Computational chemistry
Funcional de densitat, Teoria del
Density functionals
Title: A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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