Table 3.

Experimental (ΔG^o_expt) and computed (ΔG^o_calc) binding free energies for CB[7] with bicyclo[2.2.2]octane guests, along with computed free energy breakdowns. Published: our prior calculations⁷. Corrected: current calculations with corrected (finer) finite-difference Poisson-Boltzmann (FDPB) grids. Academic vdW: current calculations with corrected FDPB grids and academic Lennard-Jones parameters (see text). Academic vdW/Commercial radii: current calculations with corrected FDPB grids, academic Lennard-Jones parameters, and dielectric cavity radii based upon commercial Lennard-Jones σ values. Δ(U+W): change in Boltzmann-averaged total potential and solvation energy. −TΔS^o_cfg: configurational entropy contribution to binding free energy. Mean energy changes: Boltzmann-averaged energy contributions from the various potential and solvation energy contributions, as follows. ΔU_vdW: van der Waals energy; ΔU_C: Coulombic energy; ΔW_el: electrostatic (PB) solvation energy; ΔE_el: sum of ΔU_C and ΔW_el; ΔU_val: valence (bond-stretch, angle-bend, and dihedral) energy; ΔW_np: nonpolar salvation energy.

					Mean Energy Changes
	ΔGoexpt	ΔGocalc	Δ(U+W)	−TΔSocfg	ΔUvdW	ΔUC	ΔWel	ΔEel	ΔUval	ΔWnp
Published
B2	−13.4	−12.8	−29.6	16.8	−34.6	−8.1	14.3	6.2	1.4	−2.7
B5	−19.5	−25.6	−37.6	12.0	−31.8	−162.1	155.3	−6.8	3.8	−2.7
B11	−20.6	−19.9	−41.4	21.5	−42.0	−241.1	232.0	−9.1	13.5	−3.8
Corrected
B2	−13.4	−12.0	−29.4	17.4	−34.3	−8.2	14.5	6.3	1.2	−2.6
B5	−19.5	−23.1	−37.6	14.5	−31.3	−163.3	156.7	−6.6	3.0	−2.7
B11	−20.6	−22.4	−38.2	15.7	−37.6	−227.5	226.4	−1.1	3.9	−3.2
Academic vdW
B2	−13.4	−12.4	−29.6	17.2	−32.9	−8.2	14.1	5.9	0.2	−2.7
B5	−19.5	−23.7	−38.5	14.8	−30.3	−155.1	146.9	−8.2	2.8	−2.8
B11	−20.6	−22.9	−38.7	15.8	−35.7	−219.2	216.2	−3.0	3.3	−3.2
Academic vdW/Commercial Radii
B2	−13.4	−11.9	−28.0	16.1	−33.0	−7.2	14.7	7.5	0.2	−2.7
B5	−19.5	−17.8	−31.5	13.7	−30.6	−153.3	152.9	−0.4	2.2	−2.8
B11	−20.6	−16.1	−30.0	14.0	−35.7	−219.2	225.9	6.8	2.1	−3.2