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Relative deviations between the coupling constants of TDC and DFT F matrices as a function of the angle between the transition dipole moments. TDC was calculated with our optimized TDM position. See Figure 4 for the calculation of the relative deviations and significance of the vertical lines. The deviations are colored according to the type of optimization procedure: optimization on all structural models (“opt6”) is shown in blue, optimization by secondary structure (“ss”) in red.
