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. Author manuscript; available in PMC: 2024 Feb 15.
Published in final edited form as: J Phys Chem B. 2022 Sep 27;126(39):7579–7594. doi: 10.1021/acs.jpcb.2c04237

Figure 9: Ion-water three-body energies.

Figure 9:

Ion-water three-body energies are computed for a) water-Na-water, b) Na-water-Na, c) water-Cl-water, d) Cl-water-Cl, e) water-K-water, f) K-water-K, g) water-Cl-water, and h) Cl-water-Cl. For almost all cases, HIPPO with variable polarizability is an improvement to the three-body energies. Most of the three-body interaction energies are within 1 kcal/mol, which is the desired chemical accuracy.