The computations on the test molecule (2T-7N) and all its substituents utilized the cc-pVDZ basis set and were carried out using Q-Chem . Only vertical energies of excited states were considered; ground state geometries were optimized with density functional theory (DFT) using the CAM-B3LYP functional and D3 dispersion correction . As described above, excited state analysis, including the calculation of CT metrics, were carried out using an analysis based on NTOs, as implemented in THEODORE and Q-Chem, and described in the work of Plasser et al. The EOM-CCSD method was used as the benchmark for energies. The single-excitation character of the EOM-CCSD excited states were assessed using the norm of the 1-TDM (Ω) and through %R 1 of the EOM-CCSD wavefunction, calculated using the square-sum of single excitation coefficients. 3