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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2024	/Ni_111_C/TSs TS_CO__C+O_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-273.57156481; eV
	1-Jun-2024	/Interfaces/CeO₂-M/CeO₂-Pd CeO₂-Pd-4vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/CeO₂-M/CeO₂-Pd CeO₂-Pd-5vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	AFts_outerscan3671_5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76601228; Eh
	28-Aug-2024	AFts_outerscan3671_4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76772143; Eh
	28-Aug-2024	AFts_outerscan3671_3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76895441; Eh
	28-Aug-2024	AFts_outerscan3671_6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76384307; Eh
	6-Sep-2024	/M06L/W W07O24-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	13-Sep-2024	/Ni_111_C/TSs TS_OH+H__H2O_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-273.57146404; eV
	13-Sep-2024	/Ni_111_C/TSs TS_O+H__OH_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-269.89461501; eV

Results 77651-77660 of 104126 (Search time: 0.046 seconds).