Multiwfn 111 was used to calculate electronic properties of the metal-oxo intermediate such as the Mulliken spin density for the oxygen atom, the metal-oxo Mayer bond order, 112 and the oxygen Mayer bond valence, 112 which is the sum of the bond order between the oxygen atom and the transition metal. We selected the Mulliken population analysis due to its simplicity and low computational cost while Mayer bond order analysis was used because of its ability to describe bonding in systems with unpaired electrons.