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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Sep-2023	/Adsorptions/Cu₂-Zn₅ZrOx-b/CO-Cu₂-Zn₅ZrOx-b-configurations CO-Cu₂-Zn₅ZrOx-b-conf2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.80896709; eV
	18-Jun-2024	/Transition_states/Cu/111 1212-1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-
	4-Jul-2024	SP_B5b	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) LANL2DZ GENECP	-2467.5321858; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H10S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-475.46202898; eV
	25-Jun-2024	/Intermediates/Ir/100 C4H8S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-468.90295075; eV
	25-Jun-2024	/Intermediates/Pd/100 C3H6O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-293.57949166; eV
	6-Sep-2024	/BP86/Mo Mo04O18-8H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Cu/111 1312-1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-153.45943708; eV
	6-Sep-2024	/BP86/Mo Mo05O16-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	14-Jun-2024	/Coadsorption Cu100-OH_B-CO_L-1	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 54911-54920 of 104126 (Search time: 0.033 seconds).