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. 2017 Jun 30;8(9):6327–6337. doi: 10.1039/c7sc01459g

Table 2. Comparison of energy (eV f.u.–1), pore size (Å), and volume (Å3 f.u.–1) of two TiO2 phases between the DFT and global NN PES calculations, as shown in Fig. 6 .

Phase Z Energy
Pore size
Volume
DFT NN DFT NN DFT NN
87 8 0.05 0.07 6.32 6.40 53.86 54.21
139 16 0.10 0.10 7.31 7.35 57.68 57.90