Structure Modeling of Trivalent Lanthanum and Lutetium Complexes: Sparkle/PM3
Nivan B. da Costa, Jr., Ricardo O. Freire, Alfredo M. Simas, and Gerd B. Rocha
J. Phys. Chem. A, 2007, 111 (23), pp 5015–5018
Supplementary information available.
Example:
(N,N'-Dibenzyl-diaza-18-crown-6)-tris(isothiocyanato)-lanthanum(iii), CCDC: XERCAY
MOPAC2009 input and output files: La_(XERCAY).mop La_(XERCAY).arc
