Atoms in molecules (AIM) analysis of consecutive DNAs and PNAs mediated with Hg²⁺ in canonical ATGC and TTTT mispair calculated at the B3LYP-D3/6-31G* level of theory in the aqueous phase.

DNA and PNA complexes with Hg2+	Critical points	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)
DATGCD	CP-193	0.04258	0.16492	−0.00205	−0.04098	0.03893	1.05
	CP-233	0.06434	0.25514	−0.00898	−0.07227	0.06328	1.14
	CP-246	0.05602	0.21314	−0.00601	−0.05824	0.05223	1.11
	CP-248	0.05196	0.20745	−0.00462	−0.05469	0.05007	1.08
	CP-211	0.00568	0.02040	0.00093	−0.00311	0.00404	0.77
	CP-220	0.00485	0.02067	0.00069	−0.00378	0.00447	0.84
	CP-256	0.00436	0.01389	0.00044	−0.00258	0.00302	0.85
	CP-167	0.01890	0.05901	−0.00035	−0.01546	0.01510	1.02
	CP-325	0.00392	0.01082	0.00046	−0.00178	0.00224	1.25
	CP-318	0.03207	0.10872	0.00007	−0.02703	0.02710	0.99
	CP-276	0.03122	0.10155	−0.00030	−0.02600	0.02569	1.01
DTTTTD	CP-234 (Hg–Hg)	0.01577	0.08644	0.00255	−0.01485	0.01740	0.85
	CP-208 (N–Hg)	0.06731	0.25994	−0.01017	−0.07498	0.06481	1.15
	CP-239 (N–Hg)	0.06604	0.25571	0.00962	−0.07315	0.06352	1.10
	CP-253 (N–Hg)	0.06718	0.26157	−0.01011	−0.07524	0.06513	1.15
	CP-237 (N–Hg)	0.06599	0.25390	−0.00963	−0.07279	0.06316	1.15
	CP-195	0.00500	0.01933	0.00101	−0.00271	0.00372	0.66
	CP-241	0.00454	0.01469	0.00045	−0.00275	0.00321	0.66
	CP-190	0.00463	0.01766	0.00094	−0.00252	0.00346	0.66
	CP-254	0.00377	0.01185	0.00044	−0.00207	0.00251	1.00
	CP-201	0.00679	0.02151	0.00110	−0.00317	0.00427	0.75
DTTTTP	CP-175 (N–Hg)	0.06813	0.26470	−0.01050	−0.07651	0.06600	1.15
	CP-180 (N–Hg)	0.06758	0.02622	−0.01025	−0.07554	0.06529	1.15
	CP-235 (N–Hg)	0.29080	−0.01087	−0.30250	−0.03332	0.03069	1.08
	CP-237 (N–Hg)	0.06716	0.26124	−0.01012	−0.07519	0.06506	1.15
	CP-208	0.00473	0.01693	0.00081	−0.00252	0.00334	0.75
	CP-205	0.00603	0.02115	0.00088	−0.00339	0.00427	0.82
	CP-197	0.00453	0.01284	0.00045	−0.00229	0.00275	0.84
	CP-162	0.00914	0.03121	0.00085	−0.00609	0.00694	1.00
	CP-239	0.00575	0.01844	0.00071	−0.00317	0.00389	0.81
	CP-256	0.02008	0.06815	0.00047	−0.01608	0.01655	0.97
PTTTTP	CP-180 (N–Hg)	0.06599	0.25483	−0.00967	−0.07307	0.06340	1.15
	CP-185 (N–Hg)	0.06621	0.25651	−0.00972	−0.07351	0.06378	1.15
	CP-274 (N–Hg)	0.06673	0.25862	−0.00993	−0.07431	0.06437	1.15
	CP-283 (N–Hg)	0.06556	0.25368	−0.00945	−0.07243	0.06298	1.16
	CP-225	0.00616	0.02163	0.00089	−0.00348	0.00438	0.79
	CP-230	0.00579	0.02036	0.00087	−0.00323	0.00410	0.78
	CP-213	0.00297	0.00962	0.00046	−0.00146	0.00193	0.75
	CP-246	0.00425	0.01219	0.00045	−0.00214	0.00259	0.82
	CP-240	0.01010	0.03376	0.00076	−0.00691	0.00767	0.90