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. Author manuscript; available in PMC: 2019 Nov 6.
Published in final edited form as: J Chem Theory Comput. 2019 Sep 17;15(10):5543–5562. doi: 10.1021/acs.jctc.9b00401

Figure 9:

Figure 9:

Predicted solvation energies versus reference values for 1-state EA/EA* and 2-state BBQm/BBQm* methods. These methods use either GAFF (EA/BBQm) or “ba” (EA*/BBQm*) as a reference potential. Only the neutral molecule solvation free energies can be viewed on the scale being shown, but the coefficient of determination (R2) and mean signed, unsigned and root-mean-square errors correspond to the entire solvation test set including the ions not shown in the figure.