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Browsing by Subject "G4 theory"
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Kazakbayeva, Zhanna; Zhumagali, Shingis; Mahboob, Abdulla; O'Reilly, Robert J.
(Chemical Data Collections, 2016-05-01)
Abstract Knowledge of the energies required to induce homolytic cleavage of the C–Br bonds of brominated organic molecules, a process that affords carbon-centered radicals and Br•, is of fundamental importance. Although ...
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Yu, Li-Juan; Sarrami, Farzaneh; O’Reilly, Robert J.; Karton, Amir
(Chemical Physics, 2015-09-08)
Abstract We introduce a database of 20 accurate cycloreversion barrier heights of 5-membered heterocyclic rings (to be known as the CRBH20 database). In these reactions, dioxazole and oxathiazole rings are fragmented to ...