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:
bis(Tetrahydrofuran)-tris(2,6-di-isopropylphenoxy)-lutetium, CCDC: POGWEN
MOPAC2009 input and output files: Lu_(POGWEN).mop Lu_(POGWEN).arc
