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AM1

Modeling lanthanide coordination compounds: Sparkle/AM1 parameters for praseodymium (III)

Freire RO, da Costa NB, Rocha GB, Simas AM

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2005, 690 (18), pp 4099-4102

 

Example:

(N,N'-bis(4-Methoxyphenyl)tetraglycollic diamido)-tris(nitrato-O,O')-praseodymium, CCDC: HEDKAC

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

hedkac praseodymium ccsdhedkac praseodymium gabedit

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