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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/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i07b_2	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-463.76189434; 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-i07a_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-457.92568651; eV
	19-Mar-2026	/SiW Si01W11O39-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.09794442; Eh
	19-Mar-2026	/SiW Si01W03O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.68117489; Eh
	19-Mar-2026	/SiW Si02W05O23-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.10835913; Eh
	19-Mar-2026	/SiW Si01W05O19-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.29173802; Eh
	19-Mar-2026	/SiW Si00W03O11-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.89994959; Eh
	19-Mar-2026	/SiW Si01W09O34-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.85818536; Eh
	20-May-2025	radical_interm_CF3_phenyl_ring_4-Ph-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-725.385704203; Eh

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