LAUSR

We provide a quantum chemical computational framework to calculate ion association constants relevant to lithium ion battery electrolytes. We compare our method to reported experimental values as the solvent, cation, and anion are varied. For solvent, anion, and cation variations, the standard errors are respectively 0.2 eV, 0.12 eV, and 0.11 eV for the chosen data set, where Pearson correlation values are all above 0.92. © The Author(s) 2019. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. [DOI: 10.1149/2.1061914jes]