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Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH3)nCl4 − n (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. I. All electron and pseudopotential calculations of Ti(CH3)nCl4 − n (n = 0–4). Journal of Computational Chemistry, 13(8), 919-934. doi:10.1002/jcc.540130802.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0023-CA30-2
Abstract
The performance of effective core potentials (ECP) and model potentials (MP) has been studied by calculating the geometries and reaction energies of isodesmic reactions for the molecules Ti(CH3)nCl4 − n (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 basis set from Hehre and a (53321/521/41) basis set from Huzinaga. For the ECP calculations the potentials developed by Hay and Wadt, and for the MP calculations, the model potentials developed by Sakai and Huzinaga, are employed.