Heats of formation for NFn (n=1–3) and NFn+ (n=1–3)

Accurate heats of formation are computed for NFn and NFn+, 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. Basis set limit values are obtained by extrapolation. In those cases where the CCSD(T) calculations become prohibitively large, the basis set extrapolation is performed at the MP2 level. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range of 300–4000 K and fit to a polynomial.