Association energies for the adducts between the four stereoisomers of sertraline and HPβCD found by molecular dynamics using the PBE0/6-31G(d,p) method, in the gas phase (ΔE_g, ΔG_g), and in water (ΔE_s, ΔG_s). 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
HPβCD:I_MD1	−53.6	−33.7	−17.6	2.4
HPβCD:I_MD2	−51.8	−32.1	−15.4	4.2
HPβCD:I_MD3	−52.4	−35.0	−18.4	−0.9
HPβCD:II_MD1	−52.9	−33.3	−13.1	6.9
HPβCD:II_MD2	−51.0	−30.2	−11.8	9.5
HPβCD:II_MD3	−50.2	−29.2	−13.6	7.9
HPβCD:III_MD1	−53.7	−33.7	−14.6	5.4
HPβCD:III_MD2	−49.7	−25.9	−2.5	21.4
HPβCD:III_MD3	−42.0	−32.1	−12.6	7.3
HPβCD:IV_MD1	−55.9	−32.7	−10.3	12.9
HPβCD:IV_MD2	−49.5	−26.0	−3.4	20.1
HPβCD:IV_MD3	−48.4	−26.7	−7.2	14.4