Ítem
| Agencia Estatal de Investigación | |
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Swart, Marcel
Reimann, Marc |
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| 13 agost 2024 | |
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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 |
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| application/pdf | |
| http://hdl.handle.net/10256/25277 | |
| eng | |
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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/ |
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| Reconeixement 4.0 Internacional | |
| http://creativecommons.org/licenses/by/4.0 | |
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Compostos de coordinació
Coordination compounds Química computacional Computational chemistry Funcional de densitat, Teoria del Density functionals |
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| A benchmark study of dioxygen complexes based on coupled cluster and density functional theory | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
