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The ene reaction: Comparison of results of Hartree-Fock, Møller-Plesset, CASSCF, and DFT calculations

✍ Scribed by Julianto Pranata

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
139 KB
Volume
62
Category
Article
ISSN
0020-7608

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✦ Synopsis

Structural and energetic aspects of the ene reaction were investigated using a variety of computational methods incorporating different ways of accounting for electron correlation. Compared to the noncorrelated Hartree᎐Fock method, opposing trends were observed in the geometry of the transition state when using the Complete Ž . Active Space-Self Consistent Field CASSCF method versus Møller᎐Plesset and density Ž . functional theory DFT methods. For reproducing experimental results, both Møller᎐ Plesset and DFT methods appear to be successful, while the CASSCF method failed to reproduce the experimental energy changes.

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