The goal of this work is to determine what descriptors affect the reaction energies of the steps shown in Figure , and how. In particular, we investigate the following main descriptors: 1) the type of linker atom that binds directly to the Rh center (N or P), 2) its coordination (c 3 /3-coordinate or c 4 /4-coordinate) 3) the linker-rhodium-linker (or L-Rh-L) bite angle θ, and 4) the steric effects of substituent groups on the main ligand scaffold. We also discuss the relative position of the main ligand and the Cp * ring through the tilt angle ϕ, defined as the angle formed between the center of mass of the Cp * , the rhodium, and the center of mass of the linker atoms. A scheme representing the θ and ϕ angles is shown in Figure .