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The Gibbs energy of reaction of oxidative addition of ammonia to an iridium complex in diethyl ether was calculated by seven density functional methods, in particular B3LYP, PBE, CAM-B3LYP, M05, M06, M06-L, and ωB97X. The calculated free energies, based on geometry optimization and frequency calculations in both the gas phase and solution, were compared with the experimental result, −1.3 kcal mol−1, obtained by Hartwig and coworkers. The M06-L method gives the best result: −1.4 kcal/mol.

Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands