Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes
Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire and Alfredo M. Simas
Supplementary information available.
Example:
bis(μ2-α, α',α''-Nitrilotri(6-methyl-2-pyridinecarboxylato))-di-aqua-di-thulium(iii), CCDC: NIHZUZ
MOPAC2012 input and output files: NIHZUZ.mop NIHZUZ.arc
