Table 3: Electron densities (in e/au3) at the NH BCP in the X-pyridazine(HF)n() complexes and individual H-bond energies (in kcal mol−1) calculated for the complex 1.

Complex 1 Complex 2 Complex 3 N(CH3)2 5.46, 5.23 13.44 6.03 6.16 NHCH3 5.40, 5.15 13.18 5.95 5.95 NH2 5.32, 5.05 12.73 5.82 5.97 CH3 4.99, 4.95 12.21 5.69 5.69 C2H5 5.02, 5.00 12.67 5.73 5.74 OCH3 5.08, 4.91 12.29 5.60 5.79 OH 5.02, 4.79 11.75 5.56 5.65 H 4.83, 4.83 12.04 5.54 5.54 OF 4.70, 4.55 10.81 5.19 5.35 CN 4.45, 4.43 10.15 5.01 5.07 NO2 4.42, 4.45 10.19 4.90 4.90 F 4.71, 4.57 10.92 5.23 5.36 Br 4.69, 4.61 11.02 5.24 5.33 Cl 4.69, 4.60 11.02 5.25 5.35

The bold and italicized values correspond to the N1H and N2H hydrogen bonds, respectively.