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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.27274030; eV
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.95305595; eV
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.69111283; eV
	5-Sep-2023	/CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m1-conf4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-433.62492542; eV
	4-Jul-2024	B3T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3258.76645701; Eh
	4-Jul-2024	B3S	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-3258.72478964; Eh
	26-Aug-2024	geom193_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0170581; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H9N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-475.04949567; eV
	6-Sep-2024	/BP86/Mo Mo03O10-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Os/0001 C2HO_5	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 55121-55130 of 104126 (Search time: 0.032 seconds).