DMAC-TRZ has HOMO and LUMO energy levels of -5.13 eV, and -1.91 eV, respectively. The DMAC is twisted to almost 90° with respect to the triazine, as previously observed in the literature, leading to a very small overlap between the HOMO located on the DMAC and the LUMO located on the triazine, and thus an almost zero DEST; S1 and T1 levels are 2.57 eV and 2.56 eV, respectively.