TABLE 1.

Calculated ((calc)) and experimental ((exp)) standard free energies of binding (kcal/mol) for cyclodextrin complexes (standard concentration 1 mol/liter), along with calculated results omitting mode scanning ((HA)), omitting both the harmonic approximation and mode scanning ((U + W)), and omitting the correction towards finite difference solutions of the linearized Poisson-Boltzmann equation ((GB))

	(calc)	(exp)	(HA)	(U + W)	(GB)
Benzene
α-CD	−1.96	−2.05	−2.77	−5.45	−0.87
β-CD	−2.88	−2.77, −3.04	−3.47	−6.09	−2.36
γ-CD	−1.47	−1.31	−1.22	−4.94	−0.78
Resorcinol
α-CD	−1.80	−1.65	−2.67	−7.18	0.08
β-CD	−3.11	−2.77*	−3.21	−10.45	−1.80
γ-CD	−1.92	−1.84	−2.47	−5.78	−0.23
Flurbiprofen
α-CD	−2.36	−2.51†	−4.48	−10.16	−0.45
β-CD	−5.41	−4.97, −4.49†	−6.26	−14.17	−2.77
γ-CD	−5.47	−4.75†	−5.79	−13.46	−1.85
Nabumetone
α-CD	−2.09	−2.13‡	−2.27	−6.31	−1.09
β-CD	−5.24	−4.59‡	−4.14	−10.72	−4.18
γ-CD	−4.73	n/a	−3.03	−12.27	−3.13
Naproxen
α-CD	−2.77	n/a	−3.79	−7.71	−1.41
β-CD	−4.52	−4.32§	−5.42	−14.34	−2.16
γ-CD	−4.27	n/a	−4.26	−9.09	−1.79

Except as otherwise noted, T = 298 K and solutions are not buffered. n/a, no experimental data available.

^*T = 303 K.

^†pH = 7.

^‡T = 293 K.

^§T = 295 K.