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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	SP_TSF3b-boat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1090.2580081; Eh
	29-Jul-2024	SP_TSF3a-boat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1090.252041; Eh
	13-Sep-2024	/Ni_111_C/TSs TS_CO2__CO+O_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-282.26687801; eV
	13-Sep-2024	/Ni_111_C/TSs TS_CO+H__CHO_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.04903990; eV
	13-Sep-2024	/Ni_111_C/TSs TS_CHO__CH+O_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-278.07935544; eV
	13-Sep-2024	/Ni_111_C/TSs TS_CH__C+H_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-271.28138618; eV
	28-Aug-2024	AFts_outerscan28102_11	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.74849784; Eh
	28-Aug-2024	AFts_outerscan28102_10	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75245738; Eh
	28-Aug-2024	AFts_orthoscan63108	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.74691070; Eh
	6-Sep-2024	/M06L/W W10O32-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 851-860 of 100136 (Search time: 0.003 seconds).