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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 7: Ion-water total interaction energy.

Figure 7:

HIPPO total interaction energies of a) Na-water, b) Cl-water, c) K-water, and d) Br-water are compared against ab initio (ALMO) interaction energy. The interaction energies of Cl-water and Br-water are ~1 kcal/mol greater than that of ALMO, and the leading error is due to HIPPO underestimating charge transfer compared to ALMO. HIPPO charge transfer energies of e) Cl-water and f) Br-water is compared against ab initio (ALMO) charge transfer energy.