Hydricity Of 3d transition metal complexes from density functional theory : a benchmarking study
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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.
Goodfellow , A S & Buehl , M 2021 , ' Hydricity Of 3d transition metal complexes from density functional theory : a benchmarking study ' , Molecules , vol. 26 , no. 13 , 4072 . https://doi.org/10.3390/molecules26134072
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