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. 2021 Mar 23;60(18):10155–10163. doi: 10.1002/anie.202016653

Figure 7.

Figure 7

Adiabatic state populations based on Boltzmann averaged quantum amplitudes for XMS‐CASPT2(8,7)/cc‐pvdz surface hopping trajectories started in the S2 state of 2 and 2′; S2 (green), S1 (orange), S0 (blue); Boltzmann weighted fraction of active trajectories of 2 and 2′ (grey, dashed).