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Titanium dioxide (TiO2) nanoparticles are widely used in contaminant remediation, photocatalysis and solar cell manufacturing. The low-cost production of TiO2 nanoparticles via the combustion of titanium tetrachloride (TiCl4) in oxygen is thus an important industrial process. To accurately model the °ame synthesis of TiO2 nanoparticles, reliable thermodynamic data of Ti–O–Cl species are indispensable but often unavailable. We therefore carried out benchmark calculations, using the left-eigenstate completely renormalized singles, doubles and perturbative triples(CR-CC(2,3),akaCR-CCL)methodwiththecc-pVTZbasisset,toobtaintheequilibrium structures and vibrational frequencies of selected Ti–O–Cl species; we then performed singlepoint CCSD(T)/aug-cc-pVL Z( L ¼ 3–5) calculations to extrapolate the CCSD(T)/CBS energies. After analyzing the experimental and calculated enthalpy of selected Ti–O–Cl species, the standard enthalpy of formation of the TiOCl2 molecule is determined to be  600.5kJ/mol at 298K. The standard enthalpy of all other Ti–O–Cl species are determined accordingly. Finally, we assessed the accuracy of 42 popular density functionals for the Ti–O–Cl species. Among these assessed functionals, the B98 functional, tightly followed by B97-1 and B3LYP, exhibits the best overall performance in the prediction of the thermochemistry of the Ti–O–Cl species.

Assessing density functionals for the prediction of thermochemistry of Ti–O–Cl species