Table 3. %ρ _linker, ρ _accept, and ΔE _MO-edge for the DFT-optimized and MD-sampled structures.

	DFT-optimized			MD-sampled (median)
	%ρ linker [%]	ρ accept	ΔE MO-edge [eV]	%ρ linker [%]	ρ accept	ΔE MO-edge [eV]
Monodentate LUMO	38.9	1.25	0.49	38.1	3.08	0.41
Bidentate LUMO	39.2	1.27	0.50	39.2	7.20	0.40
Monodentate LUMO+1	0.00	7.77	2.27	0.01	10.42	2.05
Bidentate LUMO+1	0.00	6.08	2.26	0.01	16.61	2.05