Indeed, in this case, the final products that are predicted by the CoGEF calculations depend on the functional used. In two cases, we observe homolytic cleavage of the carbon-carbon bond between the ether and the alcohol (B3LYP-D3BJ, BP86-D3) in two other cases we observe formation of an aldehyde in one step (B3LYP/6-31G(d), PBE1PBE). This result showcases two findings: first, the outcome of the CoGEF calculation depends on the initial conformation and the weakest bond in the system can vary due to local effects (in this case the hydrogen bond is destabilizing the "protected" bond). Second, different functionals not only predict different bond strengths (as previously observed for small molecules 37 ) but also completely different mechanochemical reactions.