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Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study

A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-p...

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Detalles Bibliográficos
Autores principales:	Goodfellow, Alister S., Bühl, Michael
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8271472/ https://www.ncbi.nlm.nih.gov/pubmed/34279412 http://dx.doi.org/10.3390/molecules26134072

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