Density functional and coupled-cluster calculations of isodesmic reactionsinvolving fluorine oxides

Some isodesmic reactions, involving the fluorine oxide radical FO, have bee n studied employing density functional theory (DFT) and coupled-cluster (CC ) calculations with an extended, uncontracted basis set. It is shown that C CSD(T) calculations can give more accurate enthalpies of reaction than DFT in some of the non-isodesmic reactions. DFT, however, gives more accurate r esults than CCSD(T) for the isodesmic reactions considered. (C) 1999 Elsevi er Science B.V. All rights reserved.