We curated a data set of 235 K + , 230 Na + , and 98 Li + -coordinated complexes from the Cambridge Structural Database (CSD) . We then performed geometry optimization calculations in TeraChem v1.9 31 using the B3LYP global hybrid functional and the LACVP* basis set, which consists of the LANL2DZ effective core potential for Br and I and the 6-31G* basis set for all other atoms .