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Theoretical Bond Energies: A Critical Evaluation

✍ Scribed by Exner, Kai; Schleyer, Paul von Ragué

Book ID: 120828697
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 120 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp004193o

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📜 SIMILAR VOLUMES

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The bond dissociation energies for the alkali-metal superoxides have been computed using extensive Gaussian basis sets and treating electron correlation at the modified coupled-pair functional level. Our computed Do values are 61.4, 37.2, 40.6, and 38.4 kcal/mol for LiO2, NaO2, KO2, and RbO2, respec