Otero de la Roza, AlbertoMartín Pendás, AngelJohnson, Erin2020-08-072020-08-072018J. Chem. Theory Comput. 14, 4699-4710 (2018)http://hdl.handle.net/10222/79608This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in the Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review. To access the final edited and published work see https://pubs.acs.org/articlesonrequest/AOR-prberg3yIfvfbaBUHyhjManuscript