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Ab Initio Computational Study of the C-H…Donor and C-H…Anion Contact Interactions in Organic Donor Salts

✍ Scribed by Novoa, Juan J.; Whangbo, Mwng-Hwan; Williams, Jack M.


Book ID
126957161
Publisher
Informa UK (Taylor & Francis)
Year
1990
Weight
698 KB
Volume
181
Category
Article
ISSN
1044-1859

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Ab initio MO study of the geometries and
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The molecular structures of various conformers of the C3H-anion were studied using complete active space SCF and QCISD(T) methods. A Huzinaga-Dunning split-valence (or double-zeta) plus polarization (D95v \* \* or D95 \* \*) basis set was used. The relative stability ladder of the computed stationar