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

Complex 1Complex 2Complex 3

N(CH3)25.46, 5.23 13.446.036.16
NHCH35.40, 5.15 13.185.955.95
NH25.32, 5.05 12.735.825.97
CH34.99, 4.95 12.215.695.69
C2H55.02, 5.00 12.675.735.74
OCH35.08, 4.91 12.295.605.79
OH5.02, 4.79 11.755.565.65
H4.83, 4.83 12.045.545.54
OF4.70, 4.55 10.815.195.35
CN4.45, 4.43 10.155.015.07
NO24.42, 4.45 10.194.904.90
F4.71, 4.57 10.925.235.36
Br4.69, 4.61 11.025.245.33
Cl4.69, 4.60 11.025.255.35

The bold and italicized values correspond to the N1 H and N2 H hydrogen bonds, respectively.