. 2025 Aug 26;15(37):30102–30122. doi: 10.1039/d5ra03168k

Table 6. Topological parameters in (a.u): electron density ρ(r) Laplacian of electron density ∇²ρ(r), ELF and LOL. Energetic topological parameters: electron kinetic energy density G(r), electron potential energy density V(r), total electron energy density H(r).

Contacts	D(Å)	ρ (r)	∇²(ρ)	G(r)	K(r)	V(r)	H(r)	ELF	LOL
O₃₃⋯Ni₇₇	1.886	0.091	0.613	0.168	0.015	−0.184	−0.015	0.089	0.238
O₅₂⋯Ni₇₇	1.894	0.090	0.604	0.166	0.015	−0.180	−0.015	0.089	0.239
O₇₁⋯Ni₇₇	1.892	0.088	0.607	0.165	0.013	−0.178	−0.013	0.085	0.233
O₁₄⋯Ni₇₇	1.894	0.088	0.608	0.165	0.013	−0.132	−0.013	0.085	0.234

Table 6. Topological parameters in (a.u): electron density ρ(r) Laplacian of electron density ∇2ρ(r), ELF and LOL. Energetic topological parameters: electron kinetic energy density G(r), electron potential energy density V(r), total electron energy density H(r).