Table 2.

IQA interaction energies ($E_{\mathrm{int}}$), formation energies ($E_{\mathrm{form}}$) computed by means of the OCM (expression (3)), and H-bond interaction energies ($E_{\mathrm{HB}}$) estimated via Equation (4) for the investigated O···H RAHB contacts. The values are reported in kcal·mol${}^{-1}$.

	R${}_1$			R${}_2$			R${}_3$
–R	${\mathit{E}}_{\mathrm{int}}$	${\mathit{E}}_{\mathrm{form}}$	${\mathit{E}}_{\mathrm{HB}}$	${\mathit{E}}_{\mathrm{int}}$	${\mathit{E}}_{\mathrm{form}}$	${\mathit{E}}_{\mathrm{HB}}$	${\mathit{E}}_{\mathrm{int}}$	${\mathit{E}}_{\mathrm{form}}$	${\mathit{E}}_{\mathrm{HB}}$
–CF3	8.78	1.08	2.51	−1.43	−1.09	−1.06	−3.06	1.35	−1.34
–F	13.99	3.07	6.34	9.77	2.50	3.27	−33.71	−0.36	−15.04
–Cl	17.24	3.61	6.16	3.91	1.55	1.09	−24.20	0.30	−10.61
–Br	19.35	3.44	6.65	3.53	0.95	0.84	−25.55	1.33	−11.57
–N(CH3)2	−10.76	1.52	−2.47	3.45	1.11	0.86	−35.77	−0.37	−14.64
–OCH3	−3.99	−0.50	−0.15	4.77	1.55	1.64	−22.97	−0.27	−8.71
–NCOCH3	−0.71	0.67	0.73	2.47	2.46	0.07	−23.01	5.24	−8.87
–NO2	18.20	5.12	6.38	−4.50	0.53	−2.28	−7.75	7.01	−3.35