Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory (original) (raw)
Calculation of electronic affinity and vertical detachment energy of the water dimer complex using the density functional theory
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The Journal of Chemical Physics, 1998
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Small Clusters of Water Molecules Using Density Functional Theory
Dario Estrin
The Journal of Physical Chemistry, 1996
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Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method
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Proper Gaussian basis sets for density functional studies of water dimers and trimers
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Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters
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Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters †
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Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations
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Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)
Sándor Kristyán
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Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes
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