All calculations on the species present in LIBE were conducted in an implicit solvation environment. While implicit solvation is generally accurate enough for the calculation of properties such as the solvation energy and redox potentials of organic molecules, we have found that even highly accurate implicit solvation methods severely underestimate the stabilization of small ions, especially metal ions, by solvent. This means that species in LIBE containing Li + ions with many coordination bonds are in many cases vastly more stable according to DFT than those with fewer coordination bonds, even if the corresponding species without lithium present are significantly less stable (an example is provided in the Supplementary Information). This insufficient stabilization led to inaccurate thermodynamics for reactions where the overall charge of the system was constant but the number of coordinate bonds changed (non-redox reactions).