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. Author manuscript; available in PMC: 2021 Dec 8.
Published in final edited form as: J Chem Theory Comput. 2020 Nov 19;16(12):7462–7472. doi: 10.1021/acs.jctc.0c00932

Figure 2.

Figure 2.

Correlations between the QM/MM interaction energies of 1000 water dimers calculated with AMOEBA14, MB-pol, and MB-PBE0 representing the MM region, and PBE0-D3 representing the QM region, and the corresponding CCSD(T) (panels a) and PBE0-D3 (panels b) values. Each RMSD is calculated for configurations whose maximum intramolecular OH bond length is shorter than 1.16 Å.