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AM1

Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes

Ricardo O. Freire, Nivan B. da CostaJr., Gerd B. Rocha, and Alfredo M. Simas

J. Phys. Chem. A, 2006, 110 (17), pp 5897–5900

Supplementary information available.

 

Example:

(triethylenetetra-aminehexa-acetato)-lanthanum(iii), CCDC: XALSOS

MOPAC2009 input and output files: La_(XALSOS).mop  La_(XALSOS).arc

XALSOSXALSOS

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