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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/BP86/W W03O10-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/W W03O10-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	B6cisoid	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1331.21993680; Eh
	7-Mar-2024	C10	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31G SDD GENECP*	-1675.91375346; Eh
	7-Mar-2024	B7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1331.22637584; Eh
	23-Jul-2025	/TiO2(110)/Amines/Ethanamine/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1134.36591113; eV
	14-Jun-2024	/Au25_clusters/Au25 Au23Cu2s_SH-t	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25 Au24Agk_00-c	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25 Au24Agk	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	26-Aug-2024	geom70_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0132822; Eh

Results 52651-52660 of 104124 (Search time: 0.034 seconds).