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

Complex 2Complex 3

N(CH3)2−25.53−17.7434.24−5.16−14.18−26.21−18.4835.29−5.27−14.67
NHCH3−25.15−17.4133.69−5.08−13.94−25.93−18.2935.00−5.22−14.45
NH2−24.34−16.8132.71−4.95−13.39−25.16−17.6633.94−5.09−13.97
CH3−23.5−16.3531.87−4.84−12.83−23.51−16.4031.90−4.84−12.84
C2H5−23.73−16.5332.16−4.88−12.98−23.75−16.5932.23−4.88−13.00
OCH3−22.95−15.8631.01−4.75−12.55−23.99−16.8332.64−4.94−13.11
OH−22.62−15.7230.90−4.74−12.19−23.08−16.1631.54−4.80−12.51
H−22.80−14.8929.63−4.06−12.12−22.70−15.7330.81−4.69−12.31
OF−20.06−14.0727.96−4.41−10.59−21.04−14.7829.27−4.54−11.09
CN−18.92−13.4826.85−4.28−9.84−19.37−13.6527.22−4.31−10.11
NO2−18.05−12.9225.87−4.17−9.28−18.64−13.0626.27−4.20−9.62
F−20.35−14.2728.35−4.43−10.71−21.13−14.8429.39−4.54−11.12
Cl−20.52−14.4928.57−4.48−10.93−21.13−14.8429.29−4.55−11.23

All energies are in kcal mol−1. .