. 2021 Sep 2;6(36):23170–23180. doi: 10.1021/acsomega.1c02761

Table 2. Comparative Analysis and D3 Dispersion Correction Effect on the TiO₂/Ti₂O₃ Reduction Reaction Energies Computed with Different U Parameter Values at the PBEsol Level of Theory.

Hubbard parameter value	method/reaction energy (eV)
U	PBEsol	PBEsol-D3	% ϵ absolute percentage relative error PBEsol-D3
0	1.14	0.96	21.4
1	1.26	1.08	11.4
2	1.37	1.19	2.3
3	1.44	1.27	4.5
4	1.49	1.33	9.0
6	1.52	1.39	13.9

Table 2. Comparative Analysis and D3 Dispersion Correction Effect on the TiO2/Ti2O3 Reduction Reaction Energies Computed with Different U Parameter Values at the PBEsol Level of Theory.