Table 6: SAPT interaction energy decomposition (in kcal mol−1) for the complexes 2 and 3.

Complex 2 Complex 3 N(CH3)2 −25.53 −17.74 34.24 −5.16 −14.18 −26.21 −18.48 35.29 −5.27 −14.67 NHCH3 −25.15 −17.41 33.69 −5.08 −13.94 −25.93 −18.29 35.00 −5.22 −14.45 NH2 −24.34 −16.81 32.71 −4.95 −13.39 −25.16 −17.66 33.94 −5.09 −13.97 CH3 −23.5 −16.35 31.87 −4.84 −12.83 −23.51 −16.40 31.90 −4.84 −12.84 C2H5 −23.73 −16.53 32.16 −4.88 −12.98 −23.75 −16.59 32.23 −4.88 −13.00 OCH3 −22.95 −15.86 31.01 −4.75 −12.55 −23.99 −16.83 32.64 −4.94 −13.11 OH −22.62 −15.72 30.90 −4.74 −12.19 −23.08 −16.16 31.54 −4.80 −12.51 H −22.80 −14.89 29.63 −4.06 −12.12 −22.70 −15.73 30.81 −4.69 −12.31 OF −20.06 −14.07 27.96 −4.41 −10.59 −21.04 −14.78 29.27 −4.54 −11.09 CN −18.92 −13.48 26.85 −4.28 −9.84 −19.37 −13.65 27.22 −4.31 −10.11 NO2 −18.05 −12.92 25.87 −4.17 −9.28 −18.64 −13.06 26.27 −4.20 −9.62 F −20.35 −14.27 28.35 −4.43 −10.71 −21.13 −14.84 29.39 −4.54 −11.12 Cl −20.52 −14.49 28.57 −4.48 −10.93 −21.13 −14.84 29.29 −4.55 −11.23

All energies are in kcal mol−1. .