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

ABSTRACT: 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.

SUBMITTER: Goodfellow AS 

PROVIDER: S-EPMC8271472 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature