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Theoretical Studies of Organometallic Compounds. II. All Electron and Pseudopotential Calculations of M(CH3)nCl4-n (M = C, Si, Ge, Sn, Pb; n = 0-4).

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Reetz,  Manfred T.
Research Department Reetz, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Jonas, V., Frenking, G., & Reetz, M. T. (1992). Theoretical Studies of Organometallic Compounds. II. All Electron and Pseudopotential Calculations of M(CH3)nCl4-n (M = C, Si, Ge, Sn, Pb; n = 0-4). Journal of Computational Chemistry, 13(8), 935-943. doi:10.1002/jcc.540130803.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0023-CA35-7
Abstract
The performance of effective core potentials (ECP) for the main group elements of group IV has been studied by calculating the geometries and reaction energies of isodesmic reactions for the molecules M(CH3)nCl4 − n (M = C, Si, Ge, Sn, Pb; n = 0–4) at the Hartree–Fock level of theory. The results are compared with data from all electron calculations and experimental results as far as available. The all electron calculations were performed with a 3-21G(d) and a 6-31G(d) basis set for Si, a (43321/4321/41) basis set for Ge, and a (433321/43321/431) basis set for Sn. For the ECP calculations the potentials developed by Hay and Wadt with a configuration (n)sa(n)pb and the valence basis set (21/21), extended by a set of d functions, are employed