Table 8.

Solvation data of α-, β-, and γ-CDs in implicit and explicit solvation. SASA stands for solvent-accessible surface area. Implicit solvation energies refer to the most stable conformers at r²SCAN-3c (C-PCM) level of theory. Energies are in kcal/mol. Areas in Ų. Experimental solubility in mg/L.

	α-CD	β-CD-C	β-CD-O	γ-CD
$∆E_{solv}^{PCM}$	−37.91	−49.46		−64.48
SASA (PCM)	3014.21	3486.24		3994.49
Normalized $∆E_{solv}^{PCM}$	−1.26 × 10−2	−1.42 × 10−2		−1.61 × 10−2
$∆E_{solv}^{expl}$	−36.82	−48.91	−41.52	−190.53
SASA (explicit)	2759.61	3272.97	3438.82	3827.84
Normalized $∆E_{solv}^{expl}$	−1.33 × 10−2	−1.57 × 10−2	−1.28 × 10−2	−4.98 × 10−2
$∆E_{def}^{CD}$	78.30	63.51	83.39	70.34
$∆E_{def}^{H_{2}O}$	198.13	222.91	252.90	103.42
Experimental solubility	145	18.5	18.5	232