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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ir/100 CH3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amides/pd/111 pd-49X5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-326.78751612; eV
	14-Jun-2024	/Reactivity Cu100_0_50ML-CH3COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Reactivity Cu100_0_50ML	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pd/100 C3H6O2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-300.41540581; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-CO2CH3-BMIM+H+CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-301.83590513; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM-CO2CH3-BMIM	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-281.19854051; eV
	6-Sep-2024	/BP86/Mo Mo08O35-14H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Mo Mo08O26-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Ir/100 CH3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 54511-54520 of 104126 (Search time: 0.032 seconds).