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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/Hydroxyls/In(OH)3-t-ZrO2/high-coverage In(OH)₃-t-ZrO₂-r0809	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1990.36198706; eV
	2-Dec-2025	/Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i13b_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1891.49146190; eV
	2-Dec-2025	/Zn-models/Oxygen-vacancies/Zn(OH)2-MO2-slabs/Zn(OH)2-HfO2/Surface Zn(OH)₂-m-HfO₂-vac-s1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-496.19259156; eV
	2-Dec-2025	/Ab-inito-thermodynamics/In(OH)3-m-ZrO2 InHₓOᵧ(OH)₃₋ₓ₋ᵧ-m-ZrO₂-18	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1830.81442795; eV
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i06c	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-472.41314979; eV
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i13	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-464.61095933; eV
	16-Mar-2026	DLPNO-CCSDparT_B11biso-goldful	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	dlpno-ccsd(t)	def2-tzvppd; def2-tzvppd/C; def2/J	-1110.98471643069252; Eh
	16-Mar-2026	DLPNO-CCSDparT_A1	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	dlpno-ccsd(t)	def2-tzvppd; def2-tzvppd/C; def2/J	-939.92849694024221; Eh
	12-Mar-2026	int1_DCM	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-8007.7037595; Eh
	12-Mar-2026	TS2e	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-6627.6233875; Eh

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