2021-03-232011-02-21002016691520510XWOS;000287175600038PUBMED;21214260SCOPUS;2-s2.0-79951655118http://hdl.handle.net/10784/27123We present relativistic calculations at the four-component Dirac-DFT level for the geometries of the series of group 9 monoanionic hexafluorides MF(6)(-), M = Co, Rh, Ir. Highly correlated four-component relativistic CCSD(T) energies were also calculated for the optimized geometries. Spin-orbit coupling effects influence the geometrical preferences for molecular structures: relativistic calculations predict ground states with octahedral symmetries O(h)* for all hexafluorides in this study, while at the nonrelativistic limit, a structural deviation toward D(4h) ground state symmetries is predicted. Our findings suggest that relativistic effects have an important role in molecular structure preferences for the title hexafluorides.enghttps://v2.sherpa.ac.uk/id/publication/issn/0020-1669articleRELATIVISTIC DOUBLE-ZETAVIBRATIONAL SPECTRAELECTRONIC-SPECTRATRIPLE-ZETABASIS-SETSHEXAFLUORIDESELEMENTSANIONSMETALS2021-03-23David, JorgeGuerra, DorisRestrepo, Albeiro10.1021/ic102048j