Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III)
Ricardo O. Freire, Gerd B. Rocha, and Alfredo M. Simas
Inorg. Chem., 2005, 44 (9), pp 3299–3310
Supplementary information available: [1], [2]
Example:
(12-Crown-4-O,O',O'',O''')-penta-aqua-terbium, CCDC: FOPPUV
UMOPAC2009 input and output files: Tb_(FOPPV).mop Tb_(FOPPUV).arc
