PM3

Modeling rare earth complexes: Sparkle/PM3 parameters for thulium(III)

Freire RO, Rocha GB, Simas AM

CHEMICAL PHYSICS LETTERS, 2006, 425 (1-3), pp 138-141

Example:

((4R,9R,19R,24R)-3,10,18,25,31,32-hexa-azapentacyclo(25.3.1.1^12,16.0^4,9.0^19,24)dotriaconta-1(31),2,10,12,14,16(32),17,25,27,29-decaene)-bis(nitrato-O,O')-thulium(iii), CCDC: MEDNAK

MOPAC2009 input and output files: Tm_(MEDNAK).mop  Tm_(MEDNAK).arc