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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/Au25_clusters/Au25-charged Au24Ags_SH-t_charged	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-charged Au25_SH-c_charged	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	geom90_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4004848; Eh
	26-Aug-2024	geom90_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9597054; Eh
	6-Sep-2024	/M06L/Nb Nb07O22-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Nb Nb04O12-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W W01O04-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	16-Jan-2026	/FG_dataset/group3N/cu/111 cu-37N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-233.13430746; eV
	16-Jan-2026	/FG_dataset/aromatics/cu/111 cu-44S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-226.23739033; eV
	19-Mar-2026	/AsMoW As01Mo08W04O40-1H-iso-175797733	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.36017428; Eh

Results 80261-80270 of 104124 (Search time: 0.052 seconds).