DFT study of the structural characteristics of the yttrium(3+) aqua ion.

Density functional theory (DFT) using SVWN5, B3LYP, B3P86, O3LYP, B3PW91, B1LYP, B971, MPW1PW91, PBE1PBE, BHandH, and BHandHLYP density functionals was employed to study the structural characteristics of the Y(H₂O) yttrium aqua ion. The nonlocal hybrid GGA functionals show worse predictive ability in structural calculations of the Y(H₂O) aqua ion compared to the relatively simple combined functional BHandH and to the simplest SVWN5 functional in LSDA theory. [ABSTRACT FROM AUTHOR]