At least in terms of the predicted mechanochemical reactivity, compounds 2, 4 and 5 did not show a functional dependence. However, comparing their mechanochemical descriptors (Table ), we can see large differences. The largest relative standard deviation (RSD) of the maximum Force was observed for compound 2 with over 9% differences between the functionals. This compares to an overall RSD of F max of 6.2 % for all polymers investigated. However, it is worth mentioning that the RSD for F max for compounds 1a, 1b and 3, is relatively constant around 5-6%. This indicates that F max is rather independent on the predicted reaction. The largest deviation is observed for E max , as expected and relates to a SD of 53 kJ/mol for all polymers. The observed fracture strain shows an RSD of almost 9 %, which again appears to be rather independent on the predicted reaction. It is, however, very interesting that even in simple polymeric structures, i.e. without any mechanophoric component, different (unexpexted) mechanochemical reactions besides homolytic bond scission might be observed with the CoGEF procedure. There is no guarantee, that every functional will predict an identical reactivity. In general, the MPES obtained by the CoGEF procedure exerts very high energetic regions before bond rupture. At such high energies, multiple reactions might become accessible so that the result of the CoGEF procedure depends on the functional used.