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. Author manuscript; available in PMC: 2013 Mar 7.
Published in final edited form as: J Phys Chem B. 2012 Feb 22;116(9):2891–2904. doi: 10.1021/jp2068123

Figure 1. MIST and MIE results for small alkanes.

Figure 1

Hydrogen peroxide, methanol, 1,2-dichloroethane and five linear alkanes ranging in size from butane to octane were simulated using MD, and the resulting 5 × 106 frames were used to estimate the marginal entropies. These entropies were then combined according to MIST (blue bars) or MIE (red bars) to generate the first-, second-, or third-order approximation to the configurational entropy of each molecule. Results are compared to calculations using the Mining Minima method (dashed black line).