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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMoW As01Mo05W04O34-1H-iso-15420	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.32271995; Eh
	26-Nov-2025	/sulfate_proj/Cu/phonopy_simulation/c2/CHCO/phonopy 0006_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 0006_001	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 0007_001	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/aromatics2/zn/0001 zn-97N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-169.43151423; eV
	16-Jan-2026	/FG_dataset/group4/ir/111 ir-4822-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-488.33122242; eV
	16-Jan-2026	/FG_dataset/group4/ir/111 ir-4823-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-487.94656458; eV
	8-Apr-2025	/Reactivity O5__sphere75-3-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__sphere75-4-COCH2	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__sphere75-4-OCHCH	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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