| Literature DB >> 21229370 |
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.Entities:
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Year: 2011 PMID: 21229370 DOI: 10.1007/s00894-010-0940-0
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810