. 2017 Jul 5;13(8):3862–3873. doi: 10.1021/acs.jctc.7b00479

Table 6. Energy Barrier for Water Dissociation on the Anatase TiO₂ 1 × 2 Model (ΔE_diss^‡) and Total Energy Difference between Molecular and Dissociated Water Adsorption (ΔE_diss).

method	ref	ΔE_diss^‡	ΔE_diss
MATSCI	this work	1.12	0.41
MATORG+HBD	this work	0.96	0.49
DFT-PBE+U	ref (77)	0.52	0.40
DFT-B3LYP-D*	refs ^78 and 79	0.81	0.36

Table 6. Energy Barrier for Water Dissociation on the Anatase TiO2 1 × 2 Model (ΔEdiss‡) and Total Energy Difference between Molecular and Dissociated Water Adsorption (ΔEdiss).