Abstract
The Sparkle/PM3 model is extended to cerium(III) complexes. The validation procedure was carried out using only high quality crystallographic structures (R factor < 0.05Å), for a total of thirty-seven Ce(III) complexes. The Sparkle/PM3 unsigned mean error, for all interatomic distances between the Ce(III) ion and the directly coordinating oxygen or nitrogen atoms, is 0.080Å, a level of accuracy equivalent to the Sparkle/AM1 figure of 0.083Å. Moreover, their accuracy is similar to what can be obtained by present-day ab initio effective core potential full geometry optimization calculations on such lanthanide complexes.
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Simas, A.M., Freire, R.O., Rocha, G.B. (2007). Cerium (III) Complexes Modeling with Sparkle/PM3. In: Shi, Y., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds) Computational Science – ICCS 2007. ICCS 2007. Lecture Notes in Computer Science, vol 4488. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-72586-2_44
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DOI: https://doi.org/10.1007/978-3-540-72586-2_44
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