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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 3.

Figure 3.

Interaction energies of the prism isomer (isomer 1 in ref 96 of the water hexamer calculated using QM/MB-pol and QM/MB-DFT for all possible QM/MM partitions involving one to five water molecules in the QM region using fully self-consistent (fsc) and partially self-consistent (psc) cross-polarization between the QM and MM regions. The grey line is the MB-pol reference energy, and the blue line is the PBE0-D3 reference energy. The numbers at the top of each column determine the number of water molecules in the QM and MM regions (num QM/num MM).