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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-bulkvac-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	-	-846.87306912; eV
	4-Aug-2022	/Sampling Au-2O-bulkvac-0ce3-pos_00-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.10901220; eV
	16-Sep-2022	/Cationic_system/SP TS56-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3070.0807128; Eh
	18-Jun-2024	/Transition_states/Pd/111 2301-2201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	30-Jun-2023	Pd-3xN6-Pd-4xN6-8.72_21	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.64815396; eV
	30-Jun-2023	Pd-3xN6-Pd-4xN6-8.37_20	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.63164899; eV
	30-Jun-2023	Pd-3xN6-Pd-4xN6-8.89_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.71971505; eV
	4-Aug-2022	/Sampling Au-2O-bulkvac-2ce3-pos_28_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.06459118; eV
	4-Aug-2022	/Sampling Au-2O-bulkvac-2ce3-pos_30_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-846.98201010; eV
	4-Aug-2022	/Sampling Au-2O-bulkvac-2ce3-pos_31_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.13417163; eV

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