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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Sep-2022	/common/SP S-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-309.7515161; Eh
	4-Aug-2022	/Sampling Au-4O-nondefect-2ce3-pos_29_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.16503007; eV
	4-Aug-2022	/Sampling Au-4O-nondefect-2ce3-pos_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.55625787; eV
	4-Aug-2022	/Sampling Au-4O-nondefect-2ce3-pos_28_30-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-853.65971820; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-2ce3-pos_28_31-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.22049006; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-2ce3-pos_30_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.22205747; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-2ce3-pos_31_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.39170772; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-1ce3-pos_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.25499834; eV
	4-Aug-2022	/Sampling Au-4O-oxygen-1ce3-pos_29-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-860.25429979; eV
	16-Sep-2022	/common PhI	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ GENECP*	-243.044514433; Eh

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