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Browsing School of Science and Technology (2015-2019) by Subject "Bond dissociation energy"
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Akhmetova, Nuriya; Kaliyeva, Laura; O'Reilly, Robert J.
(Chemical Data Collections, 2016-11-01)
Abstract In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number of ...
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Garifullina, Ainash; Mahboob, Abdulla; O'Reilly, Robert J.
(Chemical Data Collections, 2016-08-01)
Abstract We herein report a dataset of 28 homolytic C–Cl bond dissociation energies (BDEs) (to be known as the CCl28 dataset), obtained using the benchmark-quality W1w thermochemical protocol. This set contains chlorinated ...
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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 ...