Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study.
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ABSTRACT:
SUBMITTER: Goodfellow AS
PROVIDER: S-EPMC8271472 | biostudies-literature | 2021 Jul
REPOSITORIES: biostudies-literature
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Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study.
Goodfellow Alister S AS Bühl Michael M
Molecules (Basel, Switzerland) 20210703 13
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-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied. ...[more]
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