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Comparison of the QM/MM interaction energy against the MB-pol and PBE0-d3 values over the MP2/aug-cc-pvqz optimized dimer scan. (a) QM/MB-pol results with the QM water molecule as the hydrogen-bond donor. (b) QM/MB-pol results with the MM water molecule as the hydrogen-bond donor. (c) QM/MB-DFT results with the QM water molecule as the hydrogen-bond donor. (d) QM/MB-DFT results with the MM water molecule as the hydrogen-bond donor.
