Table 3. D3 Dispersion Correction Effect on the TiO₂ and Ti₂O₃ Band Gap (in eV) Calculated with Different U Values at the PBEsol Level of Theory.

	TiO2		Ti2O3
Hubbard parameter value	PBEsol	PBEsol-D3	PBEsol	PBEsol-D3
U	Eg (TiO2)	Eg (TiO2)	Eg (Ti2O3)	Eg (Ti2O3)
0	2.11	2.11	2.20 × 10–3	3.40 × 10–3
1	2.24	2.22	2.30 × 10–3	3.60 × 10–3
2	2.24	2.34	2.90 × 10–3	2.10 × 10–3
3	2.36	2.46	2.19 × 10–1	1.61 × 10–1
4	2.61	2.60	5.93 × 10–1	5.49 × 10–1
6	2.88	2.87	1.29	1.26
Eg experimental value (eV)	3.26a		1.00 × 10–1b

^aThis value was taken from ref (27).

^bTaken from ref (28).