Fig. 2
From: Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes
IP of pairs of one anion and one solvent molecule with respect to the isolated species. Bars represent the average over 30 configurations of each pair, with the x-axis showing the anion and the color indicating the solvent used (blue: DMSO; green: DME; orange: PC; red: ACN; gray: isolated anion). Values for the isolated species (y-axis for the solvent, gray bar for the anion) are averaged over 50 configurations. Dashed bars represent constant shifts Ī“ā=ā2.8āeV (drawn for pairs where the solvent is oxidized). IPs are well approximated by Eq. (1): the smaller of anion IP or the solvent IP minus Ī“
