By comparing computational data with the collated experimental outcomes and balancing accuracy with expense, it had been hoped to determine the cheapest computational methods that qualitatively reproduced the experimental data, i.e. whether ligand combinations would self-sort into homoleptic or heteroleptic species. This approach required a comparison between the calculated energies of these two extremes of the self-assembly outcomes; namely, complete narcissistic self-sorting, to give purely homoleptic species, and total integrative self-assembly, to give the targeted heteroleptic assemblies (Fig. ).