Sparkle/PM3 for the Modeling of Europium(III), Gadolinium(III), and Terbium(III) Complexes
Ricardo O. Freire, Gerd B. Rocha and Alfredo M. Simas
J. Braz. Chem. Soc., 2009, 20 (9), pp. 1638
Supplementary information available.
Example:
(1,4,8,11-tetra-azacyclotetradecane-1,4,8,11-tetra-acetato-N1,N4,N8,N11,O1,O4,O8,O11)-terbium, CCDC: CULSEH
MOPAC2009 input and output files: Tb_(CULSEH).mop Tb_(CULSEH).arc
