Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

Journal of Chemical Theory and Computation - Tập 5 Số 4 - Trang 1016-1026 - 2009
Vyacheslav S. Bryantsev1, Mamadou S. Diallo1, Adri C. T. van Duin1, William A. Goddard1
1Materials and Process Simulation Center, Beckman Institute, MC 139-74, California Institute of Technology, Pasadena, California 91125, and Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16801

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