“…1,2 Many of the studied reactions involve metal complexes that throughout the course of the reaction bind or lose a ligand, for example, there may be incoming substrates such as alkenes or hydrogen (H2), or leaving ligands such as solvent or product molecules (Scheme 1). 3,4,5,6,7,8,9,10 The difficulty of contemporary DFT functionals to accurately compute metal-ligand interactions has been highlighted in the literature. 11,12,13,14,15,16,17,18,19,20,21,22 Many of the reported studies focus on the performance of different DFT functionals and the importance of including dispersion corrections in the computed energies.…”