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. 2022 Sep 15;126(38):6780–6789. doi: 10.1021/acs.jpca.2c04756

Figure 5.

Figure 5

Energies and CT character of the lowest excited states computed along the QM/AMOEBA reactive trajectory shown in Figure 4 with different representations of environment water molecules: omitted (upper left), LR QM/AMOEBA (upper right), QM/TIP3P (bottom left), and cLR2 QM/AMOEBA for each state (bottom right). In the latter case, only the lowest 10 excited state have been analyzed.