In addition to high capacity, fast sorption kinetics, and lower cost, thermal stability is a key requirement for a scalable and deployable CO 2 sorbent . A quality sorbent must be thermally stable enough to withstand large numbers of adsorption and desorption cycles without losing chemical integrity or capacity . In amine-functionalized MOFs, like we study here, thermal stability is especially important because the comparatively weaker coordination bonds that bind the amines to the framework are prone to detachment, exacerbated by thermal cycling and the adsorption/desorption process, and thus sorbent degradation, as the number of amines directly corresponds to CO 2 capacity. The amine binding energy for the predicted motif could be used as a proxy for thermal stability and robustness to amine detachment, enabling the prediction of relative thermal stability between two amines. In Table , we show the average binding energy (thus, coordination bond strength) of the known configurations for our battery of calculations. Spermine is generally thought to be more thermally stable , which is unanimously predicted by all calculations.