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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Dec-2025	/Ab-inito-thermodynamics/In(OH)3-m-HfO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-HfO₂-14	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1950.51759025; eV
	2-Dec-2025	/Ab-inito-thermodynamics/In(OH)3-m-HfO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-HfO₂-11	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1929.31423431; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i06a_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1907.36637882; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i06c_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1907.45890052; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Carbonates/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i05	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1907.52334775; eV
	3-Jul-2025	TS(VI-S9)-P-B3LYP	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.38123360; Eh
	3-Jul-2025	III-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.12841960; Eh
	3-Jul-2025	II-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.11819967; Eh
	3-Jul-2025	IV-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.17114153; Eh
	3-Jul-2025	V-NHC-M06	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G(D,P) GENECP	-2430.11088012; Eh

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