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. Author manuscript; available in PMC: 2016 Sep 8.
Published in final edited form as: J Chem Theory Comput. 2015 Aug 27;11(9):4273–4282. doi: 10.1021/acs.jctc.5b00414

Table 4.

MUEs in Heats of Vaporization (kcal/mol) and Densities (g/cm3) for Pure Liquid Simulations Using CM5 Charges Scaled by Different Factors

scale factor ΔHvap ρ
1.00 1.18 0.031
1.05 1.03 0.028
1.09 0.95 0.026
1.13 0.90 0.025
1.14 0.89 0.023
1.15 0.90 0.023
1.18 0.97 0.022
1.20 1.06 0.024
1.22 1.12 0.024
1.25 1.24 0.025
1.27 1.37 0.027