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AM1* parameters for palladium and silver

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Abstract

We report the parameterization of AM1* for the elements palladium and silver. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au. The performance and typical errors of AM1* are discussed for Pd and Ag and compared with the PM6 Hamiltonian.

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Acknowledgments

This work was supported by the Deutsche Forschungsgemeinschaft as an individual grant (Cl85/17-1) and as part of GK312 “Homogeneous and Heterogeneous Electron Transfer” and SFB583 “Redox–Active Metal Complexes: Control of Reactivity via Molecular Architecture.”

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Authors and Affiliations

  1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    Hakan Kayi & Timothy Clark

  2. Department of Chemistry, University of Hawaii, 2545 The Mall, Honolulu, HI, 96822, USA

    Hakan Kayi

Authors
  1. Hakan Kayi
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  2. Timothy Clark
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Correspondence to Timothy Clark.

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The values and the sources of the parameterization data. (DOC 390 kb)

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Kayi, H., Clark, T. AM1* parameters for palladium and silver. J Mol Model 17, 2585–2600 (2011). https://doi.org/10.1007/s00894-010-0940-0

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  • DOI: https://doi.org/10.1007/s00894-010-0940-0

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