Browsing Articles by Subject "Bond dissociation energy"

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Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies

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 ...
A dataset of homolytic C–Cl bond dissociation energies obtained by means of W1w theory

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 ...
Homolytic C–Br bond dissociation energies obtained by means of the G4 thermochemical protocol

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 ...