Production Series 5. Isodesmic Reactions and DFT Isodesmic reactions are ideal to study the basic quality of a method.
Fluorinated methanes can go into one another via several isodesmic reactions.
Calculate the equilibrium structure of all occuring molecules using density functional theory. Choose an appropriat exchange and correlation functional and a basis set. Calculate also the zero point energies. Calculate the reaction energies and enthalpies using this javascript based tool . Repeat the steps above using different functionals and basis sets, compare the results.