RM1

Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Ricardo O. Freire and Alfredo M. Simas

RSC Adv., 2013,3, 16747-16755

Supplementary information available.

Example:

Aqua-(S)-(1,4,7,10-tetrakis(N-2'-phenylethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane)-dysprosium(iii), CCDC: TUQTUU

MOPAC2012 input and output files: TUQTUU.mop  TUQTUU.arc