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What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)
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SYSNO 0370018 Title What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10) Author(s) Li, F. (US)
Wang, L. (CN)
Zhao, J. (CN)
Xie, J. R. H. (CN)
Riley, Kevin Eugene (UOCHB-X) [610/61]
Chen, Z. (US)Source Title Theoretical Chemistry Accounts. Roč. 130, 2/3 (2011), s. 341-352 Document Type Článek v odborném periodiku CEZ AV0Z40550506 - UOCHB-X (2005-2011) Language eng Country DE Keywords water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Permanent Link http://hdl.handle.net/11104/0203939
Number of the records: 1