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These results reveal that H diffusion in anatase TiO2 is much faster compared to rutile TiO2 [Y. Ohashi, J. Phys. Chem. C 123, 10319-10324 (2019)]. The H diffusion coefficient at 200 K is determined is 2.7 ± 0.1 × 10-13 m2 s-1.An efficient representation of molecular correlated trend features is proposed, which features regularization of the Coulomb electron-electron singularities via the F12-style specific correlation and a pair-natural orbital factorization of the cor