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Optimized structures of two isomers of (H2O)4OH– with MP2/aug-cc-pVDZ (colored by atom type), DFTB3/3OB (colored in blue), and DFTB3/3OBw (colored in green). The starting structures are based on ref (135). The black dotted circle depicts the collapse of a tricoordinated OH– structure to a tetra-coordinated OH– structure with DFTB3/3OB.
