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:
Hexa-aqua-bis(3-nitro-1,2,4-triazol-5-onato)-dysprosium, CCDC: PALBIN
MOPAC2009 input and output files: Dy_(PALBIN).mop Dy_(PALBIN).arc
