The computational analysis of the different gas-phase systems and metal-organic interfacial phases was comprehensively conducted by using Density Functional Theory (DFT) as implemented within the localized basis set Gaussian16 and the plane-wave QUANTUM ESPRESSO simulation packages . Ground-state structures and electronic properties of molecular assemblies were computed using these theoretical frameworks, further employing the localized basis set FIREBALL code for the simulation of Keldysh-Green STM-imaging (further details on the theoretical and computational methods are available in the Supporting Information).