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.