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Figure 6
Topological properties of hydrogen bonds from MEM (filled circles) and prior (open circles) densities depending on the distance d(H⋯O). (a) [\rho^{\rm MEM}({\rm BCP})] and (b) [\nabla^{2}\rho^{\rm MEM}({\rm BCP})]. The solid line represents the fit to the MEM values given by [\rho({\rm BCP})] = 16.14 (3.76) exp[−2.22 (13) d(H⋯O)]. Dashed lines are fits to PRIOR values, with [\rho({\rm BCP})] = 12.27 (68) exp[−2.05 (3) d(H⋯O)] and [\nabla^{2}\rho({\rm BCP})] = 17.77 (4.35) exp[−1.07 (13) d(H⋯O)]. Dotted lines are functions derived by Espinosa, Souhassou, Lachekar & Lecomte (1999BB18) from fits to topological properties of multipole densities, with [\rho({\rm BCP})] = 8 (4) exp[−2.1 (3) d(H⋯O)] and [\nabla^{2}\rho({\rm BCP})] = 330 (180) exp[−2.6 (3) d(H⋯O)].

ISSN: 2052-5206
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