While there are many examples of computational approaches being applied to MOFs, the (ZnX 2 ) 3 (tpt) 2 structures most commonly used for the CS method are not well-studied from a computational perspective, despite the large subset of >500 CS structures available in the Cambridge Structural Database 10 (CSD). Investigation into the CS method has primarily focused on the determination of novel, otherwise intractable, molecular structures and the improvement of experimental procedures. At the time of writing, the only study of CS structures using computational methods that the authors are aware of is the work of Cardenal and Ramadhar , who demonstrated the use of dispersioncorrected density functional theory (DFT) to analyse a set of previously-published experimental crystalline sponge structures and obtained binding energies of guests within the pores of the framework.