Table 5.

QTAIM Analysis at the bond critical point (BCP) The topological variables computed include electron densities (${\mathrm{\rho }}_{\mathrm{b}}$) and their laplacian (${\nabla }^2{\mathrm{\rho }}_{\mathrm{b}}$), the local potential electron energy density (${\mathrm{V}}_{\mathrm{b}}$), kinetic electron density (${\mathrm{G}}_{\mathrm{b}}$), the negative ratio of potential and kinetic electron energy density ($-\raisebox{1ex}{${\mathrm{G}}_{\mathrm{b}}$}\!\left/ \!\raisebox{-1ex}{${\mathrm{V}}_{\mathrm{b}}$}\right.$) and the total electron energy densities (${\mathrm{H}}_{\mathrm{b}}$) in the atomic unit in ωB97X-D/6-31G(d,p) method.

Systems	Contact Gas - Adsorbent	${\mathrm{\rho }}_{\mathbf{b}}$	${\nabla }^{\mathbf{2}}{\mathrm{\rho }}_{\mathbf{b}}$	${\mathbf{G}}_{\mathbf{b}}$	${\mathbf{V}}_{\mathbf{b}}$	${\mathbf{H}}_{\mathbf{b}}$	$-\raisebox{1ex}{${\mathbf{G}}_{\mathbf{b}}$}\!\left/ \!\raisebox{-1ex}{${\mathbf{V}}_{\mathbf{b}}$}\right.$
Complex A	O25–B7	0.093418	0.332872	0.137665	−0.192112	−0.054447	0.716587
Complex B	O25-Sc24	0.047841	0.252631	0.057246	−0.051335	0.005911	1.115145
	H30–N17	0.009543	0.031787	0.006797	−0.005647	0.00115	1.203647
Complex C	O25–Ti24	0.055216	0.301209	0.053733	−0.062163	−0.00843	0.864388
	H31–N23	0.008777	0.028207	0.006017	−0.004982	0.001035	1.207747
	H28–N18	0.008777	0.028207	0.006017	−0.004982	0.001035	1.207747
Complex D	O25–Al15	0.048078	0.316066	0.073211	−0.067406	0.005805	1.086119
	H30–N6	0.012810	0.041066	0.009064	−0.007862	0.001202	1.152887
Complex E	O25–Al19	0.011922	0.039988	0.008660	−0.066889	−0.058229	0.129468
	H29–N7	0.047800	0.313587	0.072643	−0.007322	0.065321	9.921196
Complex F	O25–Al17	0.046561	0.323805	0.074708	−0.068443	0.006265	1.091536
	H31–N6	0.012406	0.039810	0.008790	−0.007627	0.001163	1.152484
Complex G	O25–Al22	0.046781	0.292608	0.068861	−0.064571	0.00429	1.066438
	H28–P9	0.007581	0.025434	0.005013	−0.003667	0.001346	1.367057
Complex H	O25-Sc24	0.055403	0.297534	0.068059	−0.061735	0.006324	1.102437
Complex I	O25–Ti24	0.061530	0.364856	0.083673	−0.076131	0.007542	1.099066
	H30–P4	0.007225	0.022899	0.004520	−0.003315	0.001205	1.363499