Computations for the 3 n,* states were mainly performed with the long-range corrected CAM-B3LYP functional in the unrestricted Kohn-Sham (KS) formalism, but calculations with the B3LYP and BLYP functionals, as well as CCSD, BD, and CASSCF, were performed for selected compounds (see sections 1, 2.1, 3.1, and 3.6, SI). Recently, the long-range corrected CAM-B3LYP and ωB97X-D functionals, and the Minnesota functional M06-2X, among ten different functionals were found to perform best for the lowest excited states of benzene, pyridine, and the diazines. For the 1 n,* states, we used time-dependent (TD) DFT.