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PM7

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart

J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341

Supplementary information available.

 

Example:

pentakis(nitrato-O,O')-erbium(iii), CCDC: BOWXOA

MOPAC2012 input and output files: BOWXOA.mop  BOWXOA.arc

erbium pm7erbium pm7

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