Table 2. τ predicted from the Newns–Anderson approach obtained from DOS broadening with Gaussian functions with full-width at half-maximum equal to 0.1 eV. Lifetime broadening Δ utilized in computing τ for the MD-sampled structures was generated from the average pDOS of all the sampled structures.

Initial state (attachment mode)	τ [fs]
	DFT-optimized structures	MD-sampled structures
LUMO (monodentate)	6.82	2.30
LUMO (bidentate)	6.60	2.59
LUMO+1 (monodentate)	6.53	2.25
LUMO+1 (bidentate)	6.69	3.26