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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-nondefect-2ce3-pos_31_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.56136313; eV
	4-Aug-2022	/Sampling Au-2O-nondefect-1ce3-pos_29-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.62915545; eV
	4-Aug-2022	/Sampling Au-2O-nondefect-1ce3-pos_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.47748134; eV
	16-Sep-2022	/Cationic_system i5-+-s-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ 6-31G GENECP*	-3069.36815786; Eh
	1-Mar-2022	Cu-4O-2Ce3-31_32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.14400074; eV
	1-Mar-2022	Rh-4O-2Ce3-31_32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-858.53241208; eV
	1-Mar-2022	Cu-4O-2Ce3-30_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.96740848; eV
	30-Jun-2023	Pd-3xN6-Pd-4xN6-5.81_08	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1969.53893346; eV
	26-Feb-2024	ch3i-h-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-51.9575179070; Eh
	4-Aug-2022	/Sampling Au-2O-nondefect-2ce3-pos_28_29-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.62934023; eV

Results 70381-70390 of 104471 (Search time: 0.042 seconds).