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The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters



The Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO methods have been used to calculate geometries of neutral clusters of water, (H2O)n, where n = 2–6. The structures are in excellent agreement with those determined from experiment and those predicted from previous high-level calculations. These methods also provide excellent thermochemical predictions for water clusters, and thus can be used with confidence in evaluating the structures and thermochemistry of water clusters. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004