Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023
Supplementary information available.
Example:
tris((N-Propionic acid-2-iminoethyl)amine)-diaqua-samarium(iii), CCDC: NOWTUO
MOPAC2009 input and output files: Sm_(NOWTUO).mop Sm_(NOWTUO).arc
