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:
(Bromo-N,N,N',N'-tetraethylmalonamide)-bis(nitrato-O,O')-triaqua-ytterbium(iii), CCDC: NENTOP
MOPAC2009 input and output files: Yb_(NENTOP).mop Yb_(NENTOP).arc
