Vapor pressure isotope effects in methyl fluoride studied by density functional theory

H/D and 12C/13C vapor pressure isotope effects in methyl fluoride (CH3F) were studied at the MPW1PW91/6-31++G(d) level of theory. The equilibrium constants of the isotope exchange reactions were evaluated as 1.0263 and 0.9991 for the H/D and 12C/13C isotope exchanges at 150 K, respectively, which reproduced reasonably well the experimental results.