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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Os/0001 2321-2221	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group2/ru/0001 ru-4a14-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-504.17616168; eV
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SH-00_COOH_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/V V05O15-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Ru/10m10 CH_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SH-00_CO_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Au/110 C3H8N2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-294.32330454; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H8S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-563.72378297; eV
	25-Jun-2024	/Intermediates/Ag/110 C4H8S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-253.94594288; eV
	23-Jul-2025	/TiO2(110)/Amidines/Acetimidamide/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	-	-1138.87223264; eV

Results 29381-29390 of 104510 (Search time: 0.016 seconds).