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PM6

Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)

Ricardo O. Freire and Alfredo M. Simas

Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023

Supplementary information available.

 

Example:

(Acetato-O,O')-diaqua-phthalocyaninato-lutetium(iii), CCDC: DICCAT

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

diccat lutetium ccsddiccat lutetium gabedit

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