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High-Level ab Initio Calculations of Interaction Energies of C 2 H 4 −CH 4 and C 2 H 6 −CH 4 Dimers: A Model Study of CH/π Interaction

✍ Scribed by Tsuzuki, Seiji; Honda, Kazumasa; Uchimaru, Tadafumi; Mikami, Masuhiro; Tanabe, Kazutoshi

Book ID
123610930
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
194 KB
Volume
103
Category
Article
ISSN
1089-5639

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✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 554 KB

The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.