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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	SP_smD-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-767.993272; Eh
	5-May-2020	XPS-6L-ox-O-1s-492	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2039.40285332; eV
	5-May-2020	XPS-6L-ox-O-1s-494	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2039.23177488; eV
	5-May-2020	XPS-6L-ox-O-1s-497	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2040.31601964; eV
	5-May-2020	XPS-4R-ox-O-1s-451	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.41981750; eV
	5-May-2020	XPS-6L-ox-O-1s-495	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2039.58548267; eV
	5-May-2020	XPS-6L-ox-O-1s-491	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2039.28187046; eV
	5-May-2020	XPS-6L-ox-O-1s-493	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2040.22395854; eV
	5-May-2020	XPS-6L-ox-O-1s-496	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2039.62512098; eV
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-2411-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-93.19531669; eV

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