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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_28_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-848.16341364; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-2ce3-pos_30_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-847.87857958; eV
	4-Aug-2022	/Sampling Au-2O-surfvac-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	-	-847.85817723; eV
	16-Sep-2022	/Cationic_system/SP i4-+-t-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-2760.2698022; Eh
	16-Sep-2022	/Cationic_system/SP i4-+-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-2760.2608244; Eh
	25-Jun-2024	/Intermediates/Zn/0001 O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Au_sq_C5S3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.33092884; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Cd_sq_C5S3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.51629805; eV
	26-Feb-2024	ch3nc5h5-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-299.657187035; Eh
	26-Feb-2024	ch3nhc-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-261.038724042; Eh

Results 70131-70140 of 104471 (Search time: 0.043 seconds).