The results of single-point calculations on the gas phase-optimized geometries as well as the averages along the QM/MM MD trajectories are presented in Table together with experimental findings from the literature . The excitation energy distributions determined along the QM/MM MD trajectories with the solvents diethyl ether and acetone are shown in Fig. . The data clearly shows that Chl-c1 and Chl-c2 molecules have higher Q y excitation energies compared to those of Chl-a molecules, both in theory and experiment. Since acetone is a more polar solvent than diethyl ether, one can expect a slightly larger directed electric field at the position of the pigment molecules due to specific solvent arrangements, especially in the first solvation shell. Therefore, in the solvent acetone the excitation energy distributions belonging to the Chl-c molecules are only slightly blue-shifted compared to those of the Chl-a molecules (see Table and Fig. ). Though qualitative differences exist for the individual approaches, the Q y excitation energies in vacuum and organic solvents for the Chl-c molecules are always higher than for the Chl-a pigments. Nevertheless, as shown in Table , a high-level quantum method such as DFT/MRCI can reproduce a quantitative blue-shift of around 100 meV in the excitation energies of Chl-c with respect to Chl-a molecules in line with experimental measurements. Table : Q y excitation energies (in eV) of the Chl-a and Chl-c1/c2 molecules based on a gas-phase optimized conformation, as well as the averages obtained along QM/MM MD trajectories with the solvents diethyl ether and acetone. The experimental results obtained in diethyl ether are shown for reference . The values in brackets denote the differences with respect to the results obtained for Chl-a using the same approach.