The three AIM derived descriptors (LED, LIE, ELF) yielded almost identical results (Figure ). For LED and LIE, a cutoff value of 0.2% led to an error below 1 kJ mol -1 . MBO and LBO show either under-or overestimation of the barrier up to 10 kJ mol -1 . The IBSI values deviate less than 4 kJ mol -1 for four of the seven γ cleave values and hence are within chemical accuracy with respect to the experimental value. We conclude that the IBSI is best suited for the characterisation of the bond breaking and was therefore used for further studies. In general, it seems that a cutoff between 1 and 2% yields agreement with experimental data for the IBSI descriptor. The results for the dissociation barriers using different functionals and basis sets as well as implicit solvation and/or D3 corrections can be found in the Supporting Information (Table and Table ) showing some dependence on the underlying computational method, but mostly yielded similar results.