As a representative example, the computed structure of Cu Mes MIC Naph Cz shows a dihedral angle between the napththyl group and the triazole ring of -40.8° (angle 1, Figure ), while the experimental crystal structure exhibits an angle of -43.4°. Likewise, the dihedral angle between the mesitylene and the triazole ring (angle 2, Figure ) are remarkably similar with almost perpendicular arrangements in both cases (-87.7° vs. -87.2° for the computed vs. the experimental data, respectively). Finally, the dihedral angles between the triazole and carbazole rings are -0.71° in the computed structure and -13.5° in the experimental crystal structure (angle 3, Figure ). Figure provides comparisons of the structures of the other complexes. Subsequently, we calculated the optimized structures for the S1 and T1 states of all complexes except Cu Mes MIC 3,5-CF3Ph Cz OMe , as explained above (see Figure ). Then, we modelled the emission band shapes by vibrationally resolved calculations of the emission topology from the singlet and triplet excited states.