. 2020 Aug 13;5(33):21241–21249. doi: 10.1021/acsomega.0c03097

Table 1. Electron density (ρ(r), in au) and the Laplacian (∇²(ρ(r)), in au) at the contact points of atom pairs in 5-Cu²⁺ complex at the PBE0/6-31+G(d) level of theory.

bond	ρ(r)	λ₁	λ₂	λ₃	∇²(ρ(r))	critical point
O(2)···Cu(49)	0.1127	–0.1589	–0.1573	0.9036	–0.1469	BCP
N(36)···Cu(49)	0.1032	–0.1393	–0.1343	0.6041	–0.0826	BCP
N(34)···Cu(49)	0.1148	–0.1525	–0.1488	0.6977	–0.0991	BCP
O(2)···C(16)···C(15)···C(17)···N(36)···Cu(49)	0.0146	–0.0101	0.0367	0.0526	–0.0198	RCP
N(36)···N(35)···C(41)···N(34)···Cu(49)	0.0275	–0.0229	0.0642	0.1283	–0.0424	RCP

Table 1. Electron density (ρ(r), in au) and the Laplacian (∇2(ρ(r)), in au) at the contact points of atom pairs in 5-Cu2+ complex at the PBE0/6-31+G(d) level of theory.