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. Author manuscript; available in PMC: 2011 Jan 13.
Published in final edited form as: J Am Chem Soc. 2010 Jan 13;132(1):234–240. doi: 10.1021/ja906399e

Figure 3.

Figure 3

The nonpolar solvation free energy for a series of a) linear alkanes, b) linear alkynes, c) polyaromatic hydrocarbons (PAHs) in a linear arrangement, and d) PAHs in a planar arrangement calculated using γA + b, Semi-Explicit Assembly, and explicit solvent. For γA + b, the traditional (0.00542 × SAtot) + 0.92 was used,18 and the TIP3P results are those obtained through explicit free energy calculations.36 Experimental comparisons to ΔG cannot be drawn with the linear alkynes or PAHs series, because they have a substantial polar term to the overall solvation.