Table 4.

Experimental (ΔG^o_expt) and computed (ΔG^o_calc) binding free energies for CB[7] with ferrocene guests, along with computed free energy breakdowns. See caption of Table 3 for details.

					Mean Energy Changes
	ΔGoexpt	ΔGocalc	Δ(U+W)	−TΔSocfg	ΔUvdW	ΔUC	ΔWel	ΔEel	ΔUval	ΔWnp
Published
F1	−12.9	−10.5	−25.3	14.8	−27.0	−17.0	19.8	2.8	1.5	−2.6
F2	−16.8	−14.6	−32.5	17.9	−29.9	−77.9	75.8	−2.0	2.3	−2.9
F3	−17.2	−14.5	−31.1	16.6	−33.0	−70.2	74.8	4.6	0.2	−3.0
F6	−21.0	−21.0	−38.8	17.8	−39.2	−133.2	136.2	3.0	0.8	−3.4
Corrected
F1	−12.9	−10.2	−24.3	14.1	−27.3	−16.1	19.1	3.0	2.6	−2.6
F2	−16.8	−12.4	−30.6	18.2	−29.8	−77.8	77.6	−0.1	2.2	−2.9
F3	−17.2	−12.2	−28.8	16.6	−32.7	−70.3	76.2	6.0	0.8	−3.0
F6	−21.0	−17.8	−37.7	19.9	−39.2	−134.0	138.4	4.4	0.5	−3.4
Academic vdW
F1	−12.9	−11.3	−29.6	18.4	−29.5	−18.3	17.9	−0.4	2.9	−2.6
F2	−16.8	−14.7	−33.5	18.7	−32.1	−72.6	71.4	−1.2	2.8	−2.9
F3	−17.2	−15.5	−33.3	17.8	−34.8	−67.3	69.6	2.3	2.2	−3.0
F6	−21.0	−27.3	−45.4	18.1	−42.0	−129.7	128.8	−1.0	1.1	−3.6
Academic vdW/Commercial Radii
F1	−12.9	−9.5	−26.4	16.9	−29.8	−13.9	17.2	3.3	2.7	−2.7
F2	−16.8	−12.5	−29.0	16.5	−31.8	−71.8	74.4	2.6	3.1	−2.9
F3	−17.2	−12.2	−32.8	20.5	−35.6	−67.0	72.9	5.9	−0.2	−3.0
F6	−21.0	−22.6	−41.7	19.2	−41.9	−132.2	136.2	4.0	−0.3	−3.5