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)

0370018 - ÚOCHB 2012 RIV DE eng J - Článek v odborném periodiku
Li, F. - Wang, L. - Zhao, J. - Xie, J. R. H. - Riley, Kevin Eugene - Chen, Z.
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).
Theoretical Chemistry Accounts. Roč. 130, 2/3 (2011), s. 341-352. ISSN 1432-881X. E-ISSN 1432-2234
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.162, rok: 2011
Trvalý link: http://hdl.handle.net/11104/0203939