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. Author manuscript; available in PMC: 2022 Jun 28.
Published in final edited form as: J Chem Inf Model. 2021 Jun 7;61(6):2806–2817. doi: 10.1021/acs.jcim.1c00426

Figure 2:

Figure 2:

AMOEBA+ and QM interaction energies for Li, Na, K, Rb, and Cs. QM total interaction energy is calculated by CCSD(T)/CBS, while energy components are calculated by SAPT2+. “Elst” denotes electrostatics; “Ind” denotes induction, which is the total induction energy in SAPT or the sum of polarization and charge transfer energy in AMOEBA+. For ion-water dimer and homodimer, QM energy is represented as solid lines and MM energy is represented as hollow symbols.