Research Article

The N HF Interactions in the X-Pyridazine ( H F ) 𝟐 Complexes: Substituent Effects and Energy Components

Table 2

The binding energies (−ΔE in kcal mol−1) corrected for BSSE calculated at different levels.

Complex 1Complex 2Complex 3
B3LYPMP2PBE1KCISB3LYPMP2PBE1KCISB3LYPMP2PBE1KCIS

N(CH3)225.7521.90 (23.52)26.22 (25.86)13.9211.90 (12.81)14.19 (14.03)14.4811.72 (12.70)14.71 (14.49)
NHCH325.3221.80 (23.23)25.81 (25.42)13.7312.00 (12.74)13.99 (13.82)14.3111.82 (12.60)14.54 (14.31)
NH224.5120.30 (22.12)25.06 (24.66)13.2711.30 (12.14)13.55 (13.38)13.8811.14 (12.10)14.15 (13.91)
CH322.9819.80 (21.10)23.44 (23.07)12.8010.90 (11.63)13.03 (12.85)12.8610.82 (11.50)13.08 (12.88)
C2H523.3419.80 (21.44)23.88 (23.64)13.0110.90 (11.86)13.32 (13.24)13.0910.78 (11.80)13.40 (13.31)
OCH323.1919.90 (21.24)23.65 (23.31)12.6110.90 (11.55)12.85 (12.68)13.2010.99 (11.70)13.43 (13.24)
OH22.4219.30 (20.69)22.96 (22.67)12.2910.60 (11.34)12.57 (12.43)12.7210.61 (11.30)12.98 (12.81)
H22.0119.00 (20.28)22.45 (22.07)12.3310.50 (11.17)12.55 (12.35)12.3310.50 (11.20)12.55 (12.35)
OF20.1017.60 (18.89)20.70 (20.56)10.999.59 (10.29)11.29 (11.21)11.569.82 (10.50)11.86 (11.76)
CN18.3316.00 (17.10)18.76 (18.42)10.218.66 (9.26)10.41 (10.22)10.439.03 (9.62)10.64 (10.46)
NO217.5915.50 (16.74)18.14 (17.95)9.858.40 (9.04)10.10 (9.99)10.038.88 (9.50)10.30 (10.19)
F20.3017.60 (18.86)20.84 (20.57)11.209.65 (10.28)11.46 (11.31)11.639.86 (10.50)11.89 (11.75)
Br20.2817.70 (18.86)20.79 (20.42)11.169.63 (10.23)11.41 (11.23)11.519.89 (10.50)11.75 (11.58)
Cl20.2917.70 (18.81)20.80 (20.44)11.189.65 (10.22)11.43 (11.24)11.559.91 (10.50)11.80 (11.61)

The data in the parenthesis correspond to the aug-cc-pVDZ basis set.