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

Published in: Molecules (Basel, Switzerland) (2021)

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.

Keyphrases

density functional theory
transition metal
molecular dynamics
molecular dynamics simulations
solid state
monte carlo