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:
tetrakis(6,6,6-trifluoro-2,2-dimethyl-3,5-hexanedionato)-cerium(iii), CCDC: NOJTAH
MOPAC2009 input and output files: Ce_(NOJTAH).mop Ce_(NOJTAH).arc
