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. Author manuscript; available in PMC: 2021 Nov 10.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 13;16(11):7184–7194. doi: 10.1021/acs.jctc.0c00847

Figure 5.

Figure 5.

Computed pmfs for the complexation of benzene with K+and NH4+ in united atom OPLS THF at 25 C and 1 atm with (red) and without (black) the explicit treatment of cation-π interactions. r is the distance between the center of the benzene ring and the center atom of the cation.