The CoGEF procedure extends this concept to study the behavior of full molecules and not just single bonds as a response to an elongation (simulating the impact of an external force in the direction of the stretching coordinate). For butane for example, a relaxed potential energy scan can be performed while gradually increasing and constraining the distance between the outermost (orange) carbon atoms. With this approach, a molecular potential energy surface (MPES) is obtained which reflects the response of the molecule to an external force along the direction of the fixed distance. 1D-CoGEF profiles for more complicated systems, such as butane, typically reveal a discontinuity in the MPES after bond rupture (in the case of butane after 29% strain). The point of maximum Force (F max ) can be obtained numerically and is typically located close to the discontinuity before a mechanochemical reaction is observed in an isometric MPES. F max of a BPES is located at the inflection point of the curve. While the BPES approaches the dissociation energy (D E ) at infinite separation, which pinpoints the point of highest energy on the profile, the MPES can contain a high energy region, which is several 100 kJ/mol above the energy at infinite separation after mechanochemical scission. This point of maximum energy is typically denoted as E max . While F max was suggested as a robust predictor of mechanochemical activity in a sense that it can clearly separate mechanochemically active compounds from mechanochemically unactive controls, E max and other predictors such as the force-bond angle prior to bond rupture did not show such a behavior. Although, F max values obtained by 1D-CoGEFF calculations are consistently larger than experimental rupture forces. Profiles were obtained at the UB3LYP/6-31G(d,p) level of theory.