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:
aqua-(1,4,7,10-tetra-azacyclododecane-1,4,7,10-tetra-acetato)-holmium(iii), CCDC: GODKOZ
MOPAC2009 input and output files: Ho_(GODKOZ).mop Ho_(GODKOZ).arc
