. Author manuscript; available in PMC: 2012 Mar 16.

Published in final edited form as: J Am Chem Soc. 2011 Feb 22;133(10):3570–3581. doi: 10.1021/ja109904u

Table 5.

Experimental (ΔG^o_expt) and computed (ΔG^o_calc) binding free energies for CB[7] with adamantane guests, along with computed free energy breakdowns. See caption of Table 3 for details. The Published set is absent from this table as we have not previously published calculations for these compounds.

					Mean Energy Changes
	ΔG^o_expt	ΔG^o_calc	Δ(U+W)	−TΔS^o_cfg	ΔU_vdW	ΔU_C	ΔW_el	ΔE_el	ΔU_val	ΔW_np
Corrected
A1	−14.1	−18.2	−30.8	12.6	−35.7	−1.8	9.1	7.2	0.0	−2.4
A2	−19.4	−25.9	−37.7	11.8	−35.5	−77.2	76.1	−1.1	1.5	−2.5
A3	−20.4	−25.6	−38.9	13.3	−35.1	−77.0	75.0	−2.0	0.9	−2.6
A4	−21.5	−29.7	−45.4	15.7	−38.1	−145.4	138.5	−7.0	2.5	−2.8
A5	−19.1	−24.1	−36.7	12.5	−35.6	−75.6	76.0	−0.4	1.1	−2.5
Academic vdW
A1	−14.1	−15.1	−30.8	15.7	−31.4	−6.2	8.7	2.4	0.7	−2.5
A2	−19.4	−21.4	−36.8	15.4	−31.2	−74.7	70.7	−4.0	0.9	−2.5
A3	−20.4	−22.5	−38.6	16.1	−30.9	−75.4	68.9	−6.4	1.4	−2.7
A4	−21.5	−22.4	−39.9	17.5	−33.2	−137.2	132.1	−5.2	1.3	−2.9
A5	−19.1	−21.0	−35.3	14.3	−30.6	−73.8	70.5	−3.3	1.1	−2.6
Academic vdW/Commercial Radii
A1	−14.1	−14.3	−29.1	14.8	−31.3	−4.4	8.7	4.3	0.4	−2.5
A2	−19.4	−18.2	−33.8	15.7	−31.2	−74.3	73.9	−0.3	0.2	−2.5
A3	−20.4	−19.3	−34.3	15.0	−31.0	−74.4	72.5	−1.9	1.3	−2.6
A4	−21.5	−17.2	−31.9	14.7	−32.9	−133.3	135.3	1.8	1.9	−2.8
A5	−19.1	−17.1	−31.8	14.8	−30.6	−73.3	74.1	0.8	0.5	−2.5