Browsing Articles by Subject "W1w theory"

Now showing items 1-1 of 1

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 ...