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

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http://hdl.handle.net/10256/25277

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Títol:: A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
Matèria:: Funcional de densitat, Teoria del; Density functionals; Química -- Informàtica; Chemistry -- Data processing
Descripció:: 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
Font:: SciPost Chemistry, 2024, vol. 3, art.núm. 001; Article publicats (D-Q); Swart, Marcel Reimann, Marc 2024 A benchmark study of dioxygen complexes based on coupled cluster and density functional theory SciPost Chemistry
Idioma:: English
Relació:: 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/
Autor/Productor:: Swart, Marcel; Reimann, Marc
Altres col·laboradors/productors:: Agencia Estatal de Investigación
Drets:: Reconeixement 4.0 Internacional; http://creativecommons.org/licenses/by/4.0; info:eu-repo/semantics/openAccess
Data:: 2024-08-13
Tipus de recurs:: info:eu-repo/semantics/article; info:eu-repo/semantics/publishedVersion
Format:: application/pdf

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  </ element >
</ metadata >

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