Nevertheless, the examples above present very simplified systems and typical polymer models or mechanophores of interest are of much higher complexity. In the next sections we will apply the 1D-CoGEF method to a broad range of model compounds covering heterolytic and homolytic bond scission reactions, formal electrocyclic reactions and non-covalent interactions and evaluate the differences between 5 different density functionals (with or without dispersion corrections ), namely B3LYP-D3BJ , M06-D3 24 , PBE1PBE 25 and BP86 in combination with def2-SVP basis set, as well as B3LYP/6-31G(d) , which develop as the de facto standard in other CoGEF studies. All calculations were performed with Gaussian 16 and an in-house CoGEF script that follows an advanced procedure including stability analysis of the calculations and reoptimisations in case an instability was observed in unrestricted calculations (Figure ). The CoGEF increments were set to comply an engineering strain rate of 0.005.