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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Pd-3xN6-Pd-4xN6-7.20_14	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.73672185; eV
	4-Aug-2022	/Sampling Au-2O-nondefect-2ce3-pos_31_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.55940573; eV
	4-Aug-2022	/Sampling Au-2O-nondefect-2ce3-pos_30_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.48536235; eV
	4-Aug-2022	/Sampling Au-2O-nondefect-1ce3-pos_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.63067383; eV
	25-Jun-2024	/Intermediates/Ni/110 C3H7NO_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-437.52471721; eV
	16-Sep-2022	/Cationic_system i4-+t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G GENECP*	-2759.62576613; Eh
	1-Mar-2022	Cu-4O-2Ce3-31_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.65362254; eV
	1-Mar-2022	Rh-4O-2Ce3-29_31	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-858.55353300; eV
	30-Jun-2023	Pd-3xN6-Pd-4xN6-7.81_16	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.45316974; eV
	30-Jun-2023	Pd-3xN6-Pd-4xN6-4.31_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.19911295; eV

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