Heats of formation for ClFn (n=1-3)

Accurate heats of formation have been computed for ClFn (n = 1-3). The accu racy of the results is strongly dependent on the basis set quality and it i s crucial to add at least one tight d function to Cl. The atomization energ ies are corrected for scalar relativistic, core-valence, spin-orbit, therma l effects, and zero-point energy. Our heats of formations are in very good agreement with the experimental values reported by Gurvich therefore sugges ting that the JANAF values are slightly underestimated. (C) 2000 Elsevier S cience B.V. All rights reserved.