Atoms in molecules (AIM) analysis of DNAs and PNAs mediated with Hg²⁺ of AT, GC, and TT base pairs calculated at the B3LYP-D3/6-31G* level of theory in the aqueous phase.

DNA & PNA complexes with Hg2+	Critical-points (CP)	Density of all electrons	Laplacian of electron density (∇2r)	Total energy density H(r)	Potential energy density V(r)	Lagrangian kinetic energy G(r)	|V(r)|/G(r)
DATD	CP-95	0.04822	0.19051	−0.00345	−0.04899	0.04553	0.92
	CP-102	0.06182	0.24317	−0.00801	−0.06804	0.06003	1.00
	CP-140	0.03109	0.09995	−0.00041	−0.02582	0.02540	1.01
DGCD	CP-78	0.01906	0.06423	0.00020	−0.01485	0.01506	0.98
	CP-91	0.04209	0.16351	−0.00192	−0.04047	0.03854	1.05
	CP-93	0.06024	0.23683	−0.00755	−0.06607	0.05852	1.12
	CP-144	0.01954	0.06385	−0.00001	−0.01599	0.01597	1.00
DTTD	CP-105	0.06791	0.26349	−0.01040	−0.07606	0.06566	1.15
	CP-112	0.06680	0.25869	−0.00994	−0.07428	0.06433	1.15
	CP-142	0.01977	0.07601	0.00162	−0.01575	0.01738	0.90
	CP-158	0.02019	0.07683	0.00152	−0.01615	0.01768	0.91
PATP	CP-124	0.04823	0.19076	−0.00345	−0.04901	0.04556	1.07
	CP-127	0.06125	0.24300	−0.00776	−0.06759	0.05982	1.12
	CP-158	0.02874	0.09236	−0.00034	−0.02378	0.02343	1.01
PGCP	CP-85	0.05982	0.23382	−0.00732	−0.06494	0.05762	1.12
	CP-89	0.04261	0.16607	−0.00205	−0.04122	0.03916	1.05
	CP-107	0.01358	0.05666	0.00281	−0.00852	0.01134	0.75
	CP-126	0.02079	0.06799	−0.00018	−0.01737	0.01718	1.01
	CP-146	0.00597	0.02448	0.00111	−0.00389	0.00500	0.77
	CP-166	0.00978	0.03457	0.00117	−0.00628	0.00746	0.84
PTTP	CP-87	0.06114	0.23957	−0.00774	−0.06669	0.05894	1.13
	CP-91	0.06050	0.23662	−0.00750	−0.06564	0.05813	1.12
	CP-110	0.02706	0.08558	−0.00075	−0.02291	0.02215	1.03
	CP-112	0.01290	0.04613	0.00095	−0.00961	0.01057	0.96
	CP-114	0.02625	0.08276	−0.00073	−0.02216	0.02142	1.04
	CP-137	0.01214	0.04356	0.00097	−0.00894	0.00991	0.89
	CP-158	0.01257	0.04420	0.00063	−0.00977	0.01041	0.93
	CP-177	0.01298	0.04536	0.00060	−0.01013	0.01073	0.94