Quantum chemical and RRKM investigation of the elementary channels of the reaction C6H6+ O (3P)

D Hodgson, HY Zhang, MR Nimlos…

文献索引：Mix, K.-H.; Schliephake, V.; Wagner, H. Gg. Zeitschrift fuer Physikalische Chemie (Muenchen, Germany), 1986 , vol. 150, p. 17 - 30

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被引用次数: 36

摘要

... Volume: Page: Digital Object Identifier (DOI). ... energy in Hartrees (ZPE included). method, O ( 3 P), C 6 H 6, TS1, barrier height (kcal mol -1). ... B3LYP/6-311G(d,p), −75.085 39, −232.30855, −307.391 77, 1.1. CBS-QB3, −74.987 64, −231.88985, −306.869 11, 4.9. ...