. 2020 Jul 21;8:616. doi: 10.3389/fchem.2020.00616

Table 2.

Electron density descriptors at the bond critical points (BCP) of P-Au and B-Au bonds in [(FLP)Au]⁺ and of P-Au and Ng-Au bonds in [(FLP)AuNg]⁺ complexes (Ng = Ar-Rn) obtained at the M062X-D3/def2TZVP/WTBS level.

Complex	BCP	ρ(r_c)	∇²ρ(r_c)	G(r_c)	V(r_c)	H(r_c)	–G(r_c)/ V(r_c)
[(FLP)Au]⁺	P-Au	0.107	0.135	0.081	−0.129	−0.048	0.630
	B-Au	0.050	0.049	0.028	−0.045	−0.016	0.638
[(FLP)AuAr]⁺	P-Au	0.111	0.137	0.085	−0.136	−0.051	0.626
	Ar-Au	0.027	0.136	0.032	−0.030	0.002	1.067
[(FLP)AuKr]⁺	P-Au	0.110	0.140	0.085	−0.135	−0.050	0.629
	Kr-Au	0.032	0.128	0.033	−0.033	−0.001	0.983
[(FLP)AuXe]⁺	P-Au	0.109	0.141	0.084	−0.133	−0.049	0.633
	Xe-Au	0.031	0.117	0.030	−0.030	−0.001	0.981
[(FLP)AuRn]⁺	P-Au	0.109	0.142	0.084	−0.133	−0.049	0.634
	Rn-Au	0.032	0.111	0.029	−0.031	−0.001	0.954