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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:

tetrakis(Diphenylsulfoxide-O)-tris(nitrato-O,O')-praseodymium, CCDC: DORDIX

MOPAC2009 input and output files: Pr_(DORDIX).mop Pr_(DORDIX).arc

dordix praseodymium ccsddordix praseodymium gabedit

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