Kayi H, Clark T (2011)
Publication Type: Journal article
Publication year: 2011
Publisher: Springer Verlag (Germany)
Book Volume: 17
Pages Range: 2585--2600
Volume: 17
Issue: 10
Journal Issue: 10
DOI: 10.1007/s00894-010-0940-0
0.1,0.1,0.1We report the parameterization of AM1* for the elements palladium and silver. The basis sets for both metals contain one set each of 0.1,0.1,0.1s0.1,0.1,0.1-, 0.1,0.1,0.1p0.1,0.1,0.1- and 0.1,0.1,0.1d0.1,0.1,0.1-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.
APA:
Kayi, H., & Clark, T. (2011). AM1* parameters for palladium and silver. Journal of Molecular Modeling, 17(10), 2585--2600. https://doi.org/10.1007/s00894-010-0940-0
MLA:
Kayi, Hakan, and Timothy Clark. "AM1* parameters for palladium and silver." Journal of Molecular Modeling 17.10 (2011): 2585--2600.
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