Table 1. Initial and overall characteristic IET times of the DFT-optimized and MD-sampled structures.

Initial state (attachment mode)	DFT-optimized		MD-sampled (median)
	τ	τ ini	τ	τ ini
LUMO (monodentate)	124.9 fs	20.14 fs	99.06 fs	16.62 fs
LUMO (bidentate)	99.12 ps	13.46 fs	1.643 ps	15.59 fs
LUMO+1 (monodentate)	1.109 ps	775.8 fs	231.5 fs	102.3 fs
LUMO+1 (bidentate)	2.229 ps	2.057 ps	164.2 fs	105.2 fs