Table 1.

Relative interaction energies (kcal mol⁻¹) derived from optimized electronic structure calculations

Name	ΔErel(wb97xd)	ZPE (wb97xd)	ΔErel(MP2)
I	−5.3269	308.94	−6.5946
II	−6.7300	308.59	−6.9343
III	−3.9414	308.65	−4.6669
IV	−5.8710	308.69	−6.5539
V	−4.1610	308.47	−4.4244
VI	−3.3321	308.94	−4.2465

Notes: Energies calculated using the wb97xd functional were corrected using a zero-point energy correction value obtained from vibrational frequency analysis. MP2 ab initio calculations were derived from single-point energy calculations and corrected using the zero-point energy of the DFT frequency calculation.