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Cu(I)/Cu(II)-water gas phase models studied to compare different computational methods. (a) [Cu(II)(H2O)6]2+; (b) [Cu(II)(H2O)5]2+ (c) [Cu(I)(H2O)4]+. See Table 2 for optimized values of distances and angles; see Supporting Information for additional results, including the relative stability of the two types of [Cu(I)(H2O)4]+ configurations in (c).
