Fig. 2. J*(α, ω) (measure of violation of Koopmans' theorem for both the HOMO and the LUMO (see detailed explanation in Section S2) for [Fe(cpmp)2]2+ in the ground electronic state. White points denote the minima of J*(α, ω) at constant α values for the ground S0 state. Black, green, orange and red points denote the corresponding minima for IP-tuning only for S0, TMC, TMLCT, and QMC states, respectively. Optimal points for triplet tuning and MC-tuning are also presented, see the text for more details.
