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AM1

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

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

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

Supplementary information available.

 

Example:

(tris(2-(Salicylidenamino)ethyl)amine)-lutetium, CCDC: VEQGAZ

MOPAC2009 input and output files: Lu_(VEQGAZ).mop  Lu_(VEQGAZ).arc

veqgaz lutetium ccsdveqgaz lutetium gabedit

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