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. 2021 Aug 13;23(35):6180–6190. doi: 10.1039/d1ce00355k

Selected topological parameters of the short O—H⋯O/O+—H⋯O hydrogen bond H⋯O BCPs for each system. The energy densities (kinetic GBCP, potential VBCP and total HBCP) are in units of Hartrees Å−3. See ESI† (Table S5) for full list of topological parameters including those of the O—H bond.

System Interaction Rij (Å) ρ(rBCP) (e Å−3) 2ρ(rBCP) (e Å−5) G(rBCP) V(rBCP) H(rBCP) |V|/G
1 O1—H1⋯O3 1.2806 0.91(4) 3.0(2) 0.82 −1.43 −0.61 1.74
2 O1—H1⋯O2 1.2953 0.88(3) −1.7(1) 0.58 −1.27 −0.7 2.19
3d1 O1—H1⋯O13 1.3609 0.78(4) 0.95(1) 0.58 −1.09 −0.51 1.87
3d2 O9—H9⋯O14 1.3049 0.88(4) 1.89(2) 0.74 −1.35 −0.61 1.82