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:
tris(N-Butylcaprolactam-O)-tris(nitrato-O,O')-neodymium(iii), CCDC: TUPYOS
MOPAC2009 input and output files: Nd_(TUPYOS).mop Nd_(TUPYOS).arc
