Deformation and association energies for three HPβCD:I adducts found by chemical intuition and molecular dynamics. Deformation energies correspond only to HPβCD, and association energies correspond to adducts in the gas phase (ΔE_g, ΔG_g), and in water (ΔE_s, ΔG_s). All energies were calculated by using the PBE0/6-31G(d,p) method. ΔE contains the zero point energy and the Gibbs energy was estimated at T = 298.15 K. All quantities are in kcal mol⁻¹.

Adduct	ΔEg	ΔGg	ΔEs	ΔGs	ΔEdef
Chemical intuition
HPβCD:I_CI1	−34.7	−18.5	−12.1	4.1	6.5
HPβCD:I_CI2	−26.3	−11.3	−9.2	5.8	9.9
HPβCD:I_CI3	−26.3	−11.4	−7.0	7.9	4.9
Molecular dynamics
HPβCD:I_MD1	−53.6	−33.7	−17.6	2.4	19.1
HPβCD:I_MD2	−51.8	−32.1	−15.4	4.2	34.9
HPβCD:I_MD3	−52.4	−35.0	−18.4	−0.9	19.2