Analysing Figure , both bond order indices (Figure ) and Atoms-in-Molecules descriptors at the bond critical point (Figure ) show an exponential decay with slightly varying slope. When analysing the change of partial charges at the hydrogen (filled circles) and the oxygen (diamonds) (Figure ), big differences between the methods arose: Charges from Electrostatic Potentials using a Grid based method 33 CHELPG (red) show some oscillations and Mulliken charges (green) show an increase in charge at the H and O. Only the Hirshfeld charges (blue) show a steady decrease/increase upon bond dissociation. The CHELPG and Mulliken charges are not viable for our method, due to the sudden spikes and inconsistent change in magnitude, respectively. The Hirshfeld charges could potentially be used to define the cutoff value γ cleave , but was disgarded, because they showed a slow decay due to the long range nature of electrostatic interactions.