The density functional theory evaluation of the heats of formation of some aromatic compounds through the isodesmic approach

The heats of formation (HOFs) for benzene, pyridine, pyridazine, thiophene and furan were evaluated with 24 density functional theory (DFT) methods using 6-31G(d,p) gaussian-type orbitals. The HOFs were computed using an isodesmic approach and bond separation energies. The estimated values were compared with the experimental data and the most accurate DFT methods for the evaluation of the HOFs were selected. (C) 1997 Elsevier Science B.V.