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)

Li F



Název
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)
Autor
lupa Li F.
Spoluautoři
lupa Wang L.
lupa Zhao J.
lupa Xie J. R. H.
lupa Riley Kevin Eugene UOCHB-X - Ústav organické chemie a biochemie AV ČR, v. v. i.
lupa Chen Z.
Zdroj.dok.
lupa Theoretical Chemistry Accounts. Roč. 130, 2/3 (2011), s. 341-352
Vyd.údaje
12 s.
Druh dok.
J
Jazyk dok.
eng
Země vyd.
DE
Klíč.slova
water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies
Databáze
zj - Článek v odborném časopise
Trvalý link
http://hdl.handle.net/11104/0203939