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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Au-2O-surfvac-2ce3-pos_29_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.05319170; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-2ce3-pos_30_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.33424883; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-2ce3-pos_29_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-847.89162424; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-1ce3-pos_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.19767841; eV
	25-Jun-2024	/Intermediates/Pd/110 H2O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Sep-2022	/Cationic_system/SP i4-+-oss	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-2760.2657482; Eh
	16-Sep-2022	/Cationic_system/SP i3-+-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3003.4102951; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Os_sq_C5S3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-635.32130781; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Co_sq_C5S3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-632.72308491; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-2ce3-pos_29_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.16316074; eV

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