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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/Ta Ta01O3-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.29054807; Eh
	26-Nov-2025	/sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy 0012_002	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-
	26-Nov-2025	/sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy/002 002	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-
	16-Jan-2026	/FG_dataset/group4/pt/111 pt-4821-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-363.06451873; eV
	16-Jan-2026	/FG_dataset/group4/pt/111 pt-3632-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-352.62998440; eV
	16-Jan-2026	/FG_dataset/aromatics2/gas 97N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-115.09324116; eV
	16-Jan-2026	/FG_dataset/aromatics2/gas 9801	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-110.38328305; eV
	8-Apr-2025	/Reactivity O5__sphere75-0-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere75-0-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere75-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

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