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Benchmark Theoretical Study on the Dissociation Energy of Chlorine

✍ Scribed by Csontos, József; Kállay, Mihály

Book ID
127001783
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
932 KB
Volume
115
Category
Article
ISSN
1089-5639

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Theoretical study of the CH bond dissoc
Theoretical study of the CH bond dissociation energy of acetylene
✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff; Peter R. Taylor 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 612 KB

We present a theoretical study of the convergence of the C-H bond dissociation energy (Do) of acetylene with respect to both the one-and n-particle spaces. Our best estimate for Do of 130.1 f 1.0 kcal/mol is slightly below previous theoretical estimates, but substantially above the value determined