based on results from density functional benchmarking to the experimental absorption maximum and the ri-ADC(2) state characters. The ground state (S 0 ) structures of all four molecules were optimised using spin-restricted Kohn-Sham DFT (RKS) along with the ωPBEh functional in toluene solution (ε =2.3741) using a conductor-like polarisable continuum model (PCM). Excited singlet states (S 1 ) were optimised using time-dependent density functional theory (TDDFT) along with the ωPBEh functional using a toluene solvent model (ε =2.3741, ε ∞ =2.2403) using a linear response (LR-PCM) approach for excited-state solvation. Excited-triplet states (T 1 ) were optimised at the TDDFT/LR-PCM level of theory along with additional ground-state spinunrestricted Kohn-Sham DFT computations (UKS/PCM). No empirical dispersion correction is used as there is no clear way of choosing appropriate parameters for a manually adjusted functional and since preliminary observations showed that dispersion only has a minor effect on these linear molecules.