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. 2023 Jan 5;19(2):626–639. doi: 10.1021/acs.jctc.2c00794

Table 2. Hole–Electron RMS Distance Inline graphic and RMS Velocities (Inline graphic and Inline graphic) from N34–1MLCT RT-TDDFT Dynamics.

  dh+/e– (Å) vh+(Å fs–1) ve–(Å fs–1)
D-G 2.553 1.266 1.173
D-C 2.196 1.514 1.470
D-W 2.759 0.838 0.760