Theoretical value of the enthalpy of formation of methyl fluoride

The enthalpy of formation of CH3F was theoretically estimated using the isogyric and hydrogenation reactions as working chemical reactions. Energy differences were computed at four levels of calculation, using the MP4, QCI and CC methods and two extended basis sets. Using the well-established enthalpy of formation of the FH molecule, the quality of the basis sets and energy correlation levels were tested. The value obtained was ΔHf,298K = −57.4 ± 1.2 kcal mol−1 (ΔHf,0K = −55.5 ± 1.2).