Heats of formation of cyano derivatives from ab initio and DFT calculations

Heats of formation of cyano derivatives were calculated using atomization energies and isodesmic reactions. High-level ab initio methods such as Gaussian-n methods, complete basis sets, and MP2 and DFT methods were used in the calculations. The results based on atomization energies were found to be more accurate than those from isodesmic reactions. The G3 method was found to be the best method to calculate the enthalpies of cyano derivatives. Using the above mentioned methods we calculated the heat of formation of additional cyano-containing compounds for which no experimental measurements is available.