Lanthanide coordination compounds modeling: Sparkle/PM3 parameters for dysprosium (III), holmium (III) and erbium (III)
Simas, Alfredo M. Freire, Ricardo O. Rocha, Gerd B.
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2008, 693 (10), pp 1952-1956
Supplementary information available.
Example:
Hexaaqua-bis(saccharinato-O)-holmium(iii), CCDC: FAGYOC
MOPAC2009 input and output files: Ho_(FAGYOC).mop Ho_(FAGYOC).arc
