A summary of the key photophysical data for the four molecules is presented in Table . Here, we consider our highest level results, i.e., absorption energies at the TDDFT/ptSS level and emission energies using TDDFT/SS-PCM all with the ωPBEh functional. Notably, all four molecules studied have adiabatic singlet-triplet above 0.5 eV, which, at first sight, does not seem to make them optimal TADF emitters. Reviewing Fig. , we can speculate that despite this energy gap Cz-AQ profits from a high density of states connecting the T 1 and S 1 states (see also Ref. 8). In addition, the presence of nπ * states in this area is expected to mediate SOC efficiently. Finally, symmetry breaking in the excited state produces a strongly emissive CT state (f em = 0.341) localised on one branch. The presence of a number of different excited states with varying properties, as found here, is consistent with the rich photophysics measured experimentally for a related D-AQ-D molecules. Viewing Tab. 5, we find the main difference between Cz-AQ and Cz-BDT to be in the oscillator strength for emission (f em ), which vanishes for Cz-BDT. We attribute this difference to the absence of a symmetry breaking CT state for Cz-BDT, which, in turn, is caused by a localisation of the excited state on the central Ph-BDT-Ph part mediated by enhanced planarisation.