Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

[Image: see text] Hydrated transition metal ions are prototypical systems that can be used to model properties of transition metals in complex chemical environments. These seemingly simple systems present challenges for computational chemistry and are thus crucial in evaluations of quantum chemical...

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Detalles Bibliográficos
Autores principales: Bhattacharjee, Sinjini, Isegawa, Miho, Garcia-Ratés, Miquel, Neese, Frank, Pantazis, Dimitrios A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908766/
https://www.ncbi.nlm.nih.gov/pubmed/35191695
http://dx.doi.org/10.1021/acs.jctc.1c01267

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908766/
https://www.ncbi.nlm.nih.gov/pubmed/35191695
http://dx.doi.org/10.1021/acs.jctc.1c01267

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