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:
Diaqua-(1,4,7,10,13,16,21,24-hexa-azabicyclic(8.8.8)hexacosane-4,6,13,15,21,23-hexaene)-gadolinium(iii), CCDC: GIDQUF
MOPAC2009 input and output files: Gd_(GIDQUF).mop Gd_(GIDQUF).arc
