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B3LYP/6-31++G** and MP2/6-31++G**//B3LYP/6-31++G** calculations are reported for the structures of neutral alanine–(H 2 O) n and zwitterionic alanine–(H 2 O) n clusters where n=2–10. Optimized geometries and energies were obtained. In general, with an increasing number of water molecules, the hydrated zwitterionic form becomes more thermodynamically stable. In the presence...
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