Calculations performed with density functional theory (DFT) and a hybrid functional such as B3LYP are typically in good agreement with experimental results for CP systems, although this agreement with experiment is often attributed to fortuitous error cancellations . DFT calculations have a fast basis set convergence, and gas phase B3LYP/6-31G* calculations offer a good compromise between accuracy and calculation time. HOMO, LUMO, and HOMO/LUMO gap (Eg) energies extracted from DFT calculations are related to the ionization potential, electron affinity, and bandgaps respectively of conjugated organic molecules .