. 2020 Aug 27;5(40):25655–25667. doi: 10.1021/acsomega.0c02760

Table 3. Comparison of the Computed Average Water Occupancy Inside CD Cavity, Determined from Radial Distribution Function (N_rdf) of Water Molecules Around CD Center and from Our New Geometry-Based Approach (N_geom), against the Experimental Values (N_expt).

molecule	r_cut (nm)	N_rdf	N_geom	N_expt
α-CD	0.42	3.1 ± 0.03	2.3 ± 0.04	2.6²⁷
β-CD	0.50	7.5 ± 0.04	4.6 ± 0.03	6.5²⁸
γ-CD	0.58	15.5 ± 0.06	8.6 ± 0.14	8.8³¹

Table 3. Comparison of the Computed Average Water Occupancy Inside CD Cavity, Determined from Radial Distribution Function (Nrdf) of Water Molecules Around CD Center and from Our New Geometry-Based Approach (Ngeom), against the Experimental Values (Nexpt).