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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i06a	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-1878.40846162; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i04a	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-1871.73485608; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i05	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-1878.89524004; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i07a	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-1863.11693315; eV
	2-Dec-2025	/Band-gap-characterization/HSE03 In(OH)₃-m-ZrO₂-vac-slab	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 12:22:38) complex	Single point	DFT	-	-2015.53601882; eV
	2-Dec-2025	/Band-gap-characterization/r2SCAN In(OH)₃-m-HfO₂-vac-slab	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-4420.75508266; eV
	2-Dec-2025	/Band-gap-characterization/HSE03 In@m-ZrO₂-vac-slab	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-474.98461401; eV
	2-Dec-2025	/Band-gap-characterization/HSE03 m-InZrOₓ-vac-bulk	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-982.75564215; eV
	2-Dec-2025	/Band-gap-characterization/r2SCAN In@m-HfO₂-vac-slab	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1054.37098469; eV
	2-Dec-2025	/Band-gap-characterization/r2SCAN m-InHfOₓ-vac-bulk	Ritopecki, Milica	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-2161.48957216; eV

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