Performance of SCAN density functional for a set of ionic liquids

We have evaluated the performance of a recently developed non-empirical Strongly Constrained and Appropriately Normed (SCAN) density functional on electronic structurecalculations of ionic liquids. We show that SCAN reproduces coupled-cluster results for describing the employed dataset of 48 ionic pairs, and we recommend it for the high-throughput screening of ionic liquids.

This paper was accepted to be published in the International Journal of Quantum Chemistry. For a limited time, it is available free of charge at: