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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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| Publicado no: | Molecules |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8271472/ https://ncbi.nlm.nih.gov/pubmed/34279412 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26134072 |
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