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. Author manuscript; available in PMC: 2018 Feb 23.
Published in final edited form as: J Phys Chem B. 2017 Feb 10;121(15):3626–3635. doi: 10.1021/acs.jpcb.6b09656

Table 4.

Hard-Core Benzoquinone Free Energies (kcal/mol)

R2-a R2-b R2-c R2-d R2-e R2-f
R1-a 0.00 ± 0.09 −1.04 ± 0.09a −4.25 ± 0.10 −6.02 ± 0.12 −6.80 ± 0.13 −4.72 ± 0.13
R1-b −0.90 ± 0.09a −1.78 ± 0.11 −5.13 ± 0.12 −7.04 ± 0.16 −7.97 ± 0.15 −5.82 ± 0.16
R1-c −4.03 ± 0.12 −5.12 ± 0.09 −8.57 ± 0.10b −10.46 ± 0.14 −11.09 ± 0.20 −9.14 ± 0.17
R1-d −5.94 ± 0.17 −7.11 ± 0.21 −10.73 ± 0.12 −15.40 ± 0.14 −15.25 ± 0.21 −12.90 ± 0.17
R1-e −6.46 ± 0.25 −7.84 ± 0.25 −10.45 ± 0.20 −14.67 ± 0.17 −14.70 ± 0.21 −13.02 ± 0.19
R1-f −5.13 ± 0.25 −5.48 ± 0.29 −9.04 ± 0.44 −13.60 ± 0.51 −13.10 ± 0.83 −11.19 ± 0.31
a

The difference between symmetric derivatives, ΔGxy→yx, should be zero to within statistical precision. For example, ΔGsolvation (ab → ba) = (−0.90 ± 0.09) − (−1.04 ± 0.09) = 0.14 ± 0.13. The root mean square difference between symmetric derivatives is 0.35 and the root mean square precision is 0.36.

b

The ΔGsolvation (aa → cc) value −8.57±0.13 is inconsistent with the two substituent value of −4.37±0.03 from Table 3. This error is corrected in Table 6 through the use of soft-core interactions. (The uncertainties of the (aa) state, 0.09, and the (cc) state, 0.10, are assumed to be uncorrelated, and are thus combined using the root sum of squares to give an uncertainty of 0.13 for ΔGaa→cc.)