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:
triaqua-(ethylenediaminetetra-acetato-N,N',O,O',O'',O''')-lanthanum(iii), CCDC: ZAMHEA
MOPAC2009 input and output files: La_(ZAMHEA).mop La_(ZAMHEA).arc
