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The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes
[Image: see text] We have revisited the MOBH35 (Metal–Organic Barrier Heights, 35 reactions) benchmark [ Iron, Janes, J. Phys. Chem. A, 2019, 123 ( (17), ), 3761−378130973722; ibid. 2019, 123, 6379–6380] for realistic organometallic catalytic reactions, using both canonical CCSD(T) and localized orb...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830049/ https://www.ncbi.nlm.nih.gov/pubmed/35045709 http://dx.doi.org/10.1021/acs.jctc.1c01126 |