A comparison of the behavior of function
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Joshua A. Plumley; J. J. Dannenberg
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Article
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2011
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John Wiley and Sons
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English
β 107 KB
π 1 views
## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05β2X, M06, M06β2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6β31G(d) to augβccβpV5Z for the calculation of the Hβbonded water dimer with the goal of defining which