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AM1

Sparkle model for AM1 calculation of neodymium(III) coordination compounds

Bastos CC, Freire RO, Rocha GB, Simas AM

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2006, 177 (2-3), pp 225-237

 

Example:

(4-Amino-2,6-bis(2-pyridyl)-1,3,5-triazine-N,N',N'')-triaqua-bis(nitrato-O,O')-neodymium(iii), CCDC: DUCMAP

MOPAC2009 input and output files: Nd_(DUCMAP).mop Nd_(DUCMAP).arc

DUCMAP neodymiumDUCMAP neodymium

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