The vertical ionization potential (IP) and electron affinity (EA) of TBAP, TPhP and TPyP were calculated using a ΔDFT approach. First the ground state geometry of each as an isolated molecule was optimized using the B97-3c approach by Grimme and co-workers. Next the energy of each of the molecules in its neutral (E(N)), cation (E(N-1)) and anionic (E(N+1)) state were obtained from single-point calculations using the B3LYP functional and the 6-31G** basis-set. Finally, IP and EA were calculated from: