Abstract
The capability of ccCA, G3, and G3B3 for the prediction of the enthalpies of formation of oxygen fluoride species was evaluated. In addition to these composite methods, the performance of M06 and M06-2X in conjunction with the correlation consistent basis sets (aug-cc-pVnZ), where n = D, T, Q was also examined for predicting the structures and enthalpies of formation of oxygen fluoride species. A set of various oxygen fluorides were considered, including FOx radicals, FOxH, and FOxF, where x = 1-3. The effects of basis set size and spin contamination were also considered. (C) 2016 Elsevier B.V. All rights reserved.