AM1
Sparkle model for the AM1 calculation of dysprosium (III) complexes
da Costa NB, Freire RO, Rocha GB, Simas AM
INORGANIC CHEMISTRY COMMUNICATIONS, 2005, 8 (9), pp 831-835
Example:
tetrakis(4-(1H)-Pyridone)-bis(nitrato-O,O')-dysprosium, CCDC: YAVSOD
PM3
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.
PM6
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023
Supplementary information available.
Example:
Hexa-aqua-bis(3-nitro-1,2,4-triazol-5-onato)-dysprosium, CCDC: PALBIN
PM7
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials
José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and James J. P. Stewart
J. Chem. Theory Comput., 2013, 9 (8), pp 3333–3341
Supplementary information available.
Example:
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
Supplementary information available.
Example:
PM6
Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023
Supplementary information available.
Example:
bis(1,3-Diphenyl-1,3-propanedionato-O,O')-(hydrogen tris[3-(2-pyridyl)-pyrazol-1-yl]borate)-terbium(iii), CCDC: DIFHEF
AM1
Sparkle Model for the Calculation of Lanthanide Complexes: AM1 Parameters for Eu(III), Gd(III), and Tb(III)
Ricardo O. Freire, Gerd B. Rocha, and Alfredo M. Simas
Inorg. Chem., 2005, 44 (9), pp 3299–3310
Supplementary information available: [1], [2]
PM3
Sparkle/PM3 for the Modeling of Europium(III), Gadolinium(III), and Terbium(III) Complexes
Ricardo O. Freire, Gerd B. Rocha and Alfredo M. Simas
J. Braz. Chem. Soc., 2009, 20 (9), pp. 1638
Supplementary information available.
Example: