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Local structure of the chemical bond in metal azides calculated in a basis set of Wannier functions

✍ Scribed by A. B. Gordienko; A. S. Poplavnoi

Book ID: 106427114
Publisher: SP MAIK Nauka/Interperiodica
Year: 2005
Tongue: English
Weight: 207 KB
Volume: 46
Category: Article
ISSN: 0022-4766
DOI: 10.1007/s10947-006-0229-4

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## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6‐31G(d) to aug‐cc‐pV5Z for the calculation of the H‐bonded water dimer with the goal of defining which