To correct for insufficient metal ion stabilization, we optimized Li + EC n clusters at the ωB97X-D/def2-SVPD/PCM//ωB97X-V/def2-TZVPPD/SMD level of theory, with n ∈ 0, 1, 2, 3, 4 to estimate the stabilizing effect of each solvent molecule on Li + . The lower level of theory (ωB97X-D/def2-SVPD/PCM, ε = 18.5) was used for optimization due to the considerable computational cost of optimizing large clusters. We found (see Supplementary Information) that each EC stabilized Li + by ∼ 0.7 eV.