Additionally, when considering surface organometallic chemistry, the active site heterogeneity, e.g., metal-siloxane bond lengths, of organovanadium(III) catalysts grafted onto amorphous silica supports showed how elongating the bond lowers the activation barrier whereas a standard QM geometry optimization yielded the largest activation barriers for styrene hydrogenation. These works showcase the importance of how multiscale modeling with QM, MM, and data-driven approaches need to be utilized together to effectively model an ensemble of molecules since a distribution of structures will lead to a