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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom155_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0217836; Eh
	6-Sep-2024	/PBE/Mo Mo06O27-14H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.04943235; Eh
	9-May-2024	/Pd/BS2/NHC TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1149.0420568; Eh
	18-Jun-2024	/Transition_states/Cd/0001 2122-2113+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 1112-1001+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Au_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.97571860; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Ag_Fe_N_din6_s_c3_024 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.44207480; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Ag_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.44077426; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethial/top_Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1117.86579306; eV
	9-May-2024	/Pd/BS2/PCF3_3 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2198.7993363; Eh

Results 76201-76210 of 104126 (Search time: 0.046 seconds).