Accurate heats of formation for BFn, BFn+, BCln, and BCln+ for n=1-3

Accurate heats of formation are computed for BFn, BFn+, BCln, and BCln+, for n = 1-3. The geometries and vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Extrapolation to the basis set limit is discussed. Spin-orbit, scalar relativistic, and core-valence correlation are accounted for. The temperature dependence of the heat of formation, heat capacity, and entropy is computed for the temperature range 300-4000 K and fit to a polynomial.