Table 3.

Experimental and computed binding free energies with and without salt effects for methyl octa-acid hosts and thermodynamic decompositions of binding free energies calculated with inclusion of salt effects

Guests	Structure	$\mathrm{\Delta }{G}_{exp}^{\circ }$ a	Without salt effects	With salt effects
			$\mathrm{\Delta }{G}_{\text{calc}}^{\circ }$ b	$\mathrm{\Delta }{G}_{\text{calcDH}}^{\circ }$ c	ΔEbd	$\mathrm{\Delta }{G}_{\text{reorg}}^{\circ }$ e	ΔEreorgf	$-T\mathrm{\Delta }{S}_{\text{conf}}^{\circ }$ g
G1		−5.3	−7.5 ± 0.06	−4.8 ± 0.08	−17.2 ± 0.01	12.4 ± 0.08	0.8 ± 1.4	11.5 ± 1.4
G2		−5.1	−10.6 ± 0.07	−7.7 ± 0.09	−17.6 ± 0.01	9.9 ± 0.1	1.4 ± 1.7	8.5 ± 1.6
G3		−6	−16.2 ± 0.07	−9.4 ± 0.1	−21.4 ± 0.01	12 ± 0.1	0.7 ± 1.7	11.3 ± 1.7
G4		−2.4	−2.4 ± 0.1	−0.7 ± 0.2	−21.1 ± 0.02	20.4 ± 0.2	6.7 ± 2.7	13.7 ± 2.7
G5		−3.9	−14.5 ± 0.07	−5.7 ± 0.1	−16.5 ± 0.02	10.8 ± 0.1	1.2 ± 1.8	9.6 ± 1.8
G6		−4.5	−8.9 ± 0.06	−5.8 ± 0.09	−18.0 ± 0.02	12.2 ± 0.1	1.4 ± 1.6	10.8 ± 1.6
RMSE			6.7	2.1
Correlation coefficient (r)			0.66	0.89

All values in kcal/mol.

^aExperimental ITC binding free energy, except for G4 and G5 for which only NMR measurements are available [35].

^bPredicted binding free energy without addition of ionic effects.

^cBinding free energy prediction with the addition of salt effects.

^dAverage interaction energy of the bound complex at =1. The uncertainty is estimated as the standard error of the mean.

^eReorganization free energy as calculated using Eq. 9,

^fReorganization energy or intra-molecular strain as calculated using Eq. 10,

^gBinding entropy computed by finite difference method and evaluated at 300K; the uncertainty is computed by error propagation for all the decompositions