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31
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The Stuttgart ECP basis sets were used as presented in the EMSL basis set library. http://www.emsl.pni.gov/forms/basisform.html (accessed Aug 2004).
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34
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The cc-pVDZ basis set was used as it is referenced in the Molpro 2002.6 internal basis set library.
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36
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12344269309
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By considering energy values of the molecules that could be calculated at all three correlated levels, the semiquantitative contributions of one sulfur, one selenium, and one tellurium atom to the correction of the reaction energies could be established. It can be seen from Figure 4 that these contributions establish reasonable estimates for the CCSD/ Gen2/YB3PW91/Gen1 and CCSD(T)/Gen2//B3PW91/Gen1 reaction energies when the corresponding MP2/Gen2//B3PW91/Gen1 energy values are known (see also ref 2).
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Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, Unpublished results
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