Table 6. Theoretical results for a series of HI dyes in cyclohexane. To determine the nature of the emission, we used the same energetic windows as for both HBO and HBI. See caption of Table 2 for more details. The ΔG^ES of the unsubstituted HBI is –0.463 eV, and this value should be added to the reported at the top to obtain the (see also Table S2 in the ESI).