Listar por tema "f-elements"
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Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications
(Elsevier, 2012-11-01)[Abstract] A set of 15 lanthanide-containing model systems was used to evaluate the performance of 15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP, BH&HLYP, B3PW91, BB95, mPWB95, TPSS, ...