Table 1.

IQA interaction energies (${\mathit{E}}_{\mathrm{int}}$), as well as its classical ($V_{\mathrm{cl}}$) and exchange-correlation ($V_{\mathrm{xc}}$) parts, for the investigated O···H RAHB contacts with respect to those in malondialdehyde (Table S1). The values are reported in kcal·mol${}^{-1}$.

	R${}_1$			R${}_2$			R${}_3$
–R	${\mathit{E}}_{\mathrm{int}}$	${\mathit{V}}_{\mathrm{cl}}$	${\mathit{V}}_{\mathrm{xc}}$	${\mathit{E}}_{\mathrm{int}}$	${\mathit{V}}_{\mathrm{cl}}$	${\mathit{V}}_{\mathrm{xc}}$	${\mathit{E}}_{\mathrm{int}}$	${\mathit{V}}_{\mathrm{cl}}$	${\mathit{V}}_{\mathrm{xc}}$
–CF3	8.78	6.22	2.57	−1.43	−0.90	−0.53	−3.06	−2.25	−0.80
–F	13.99	8.11	5.88	9.77	6.97	2.80	−33.71	−21.09	−12.62
–Cl	17.24	11.36	5.88	3.91	2.68	1.24	−24.20	−15.19	−9.02
–Br	19.35	12.93	6.41	3.53	2.45	1.08	−25.55	−15.70	−9.85
–N(CH3)2	−10.76	−9.02	−1.74	3.45	2.35	1.10	−35.77	−23.84	−11.92
–OCH3	−3.99	−4.22	0.23	4.77	3.33	1.44	−22.97	−15.63	−7.34
–NCOCH3	−0.71	−1.73	1.03	2.47	1.81	0.67	−23.01	−15.57	−7.43
–NO2	18.20	12.11	6.09	−4.50	−2.84	−1.66	−7.75	−5.09	−2.67