Sparkle/PM3 Parameters for the Modeling of Neodymium(III), Promethium(III), and Samarium(III) Complexes
Ricardo O. Freire, Nivan B. da Costa, Jr., Gerd B. Rocha, and Alfredo M. Simas
J. Chem. Theory Comput., 2007, 3 (4), pp 1588–1596
Supplementary information available.
Example:
(Ethanol-O)-(2,6-bis(5,6-diethyl-1,2,4-triazin-3-yl)pyridine-N,N',N'')-tris(nitrato-O,O')-neodymium(iii), CCDC: SUXCAP
MOPAC2009 input and output files: Nd_(SUXCAP).mop Nd_(SUXCAP).arc
