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. 2020 Apr 9;21(9):878–887. doi: 10.1002/cphc.202000072

Figure 3.

Figure 3

Full quantum‐mechanical “Reference” and “Embedded” T‐matrix calculations of the average CD of three different crosses. The labels “A”, “B”, and “C” correspond to crosses where the center‐of‐mass of the molecules is 6.778 Å (as in Figure 1), 8.400 Å and 11.646 Å away from the origin, respectively. The linear response damping parameter corresponds to a Lorentzian line shape with full width at half maximum of 0.025 eV.