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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2024	/Ni_111 Ni-CH3OH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-281.69553364; eV
	23-Jul-2024	/Ni_111 Ni-CH4	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-275.07647437; eV
	23-Jul-2024	/Ni_111 Ni-CHO	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-270.54115942; eV
	26-Aug-2024	geom26_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0780286; Eh
	9-May-2024	/Ni/BS2/PMe3 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2685.7084511; Eh
	9-May-2024	/Ni/BS2/NHC A3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2529.5022253; Eh
	9-May-2024	/Ni/BS2/PMe3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-4775.5237274; Eh
	9-May-2024	/Ni/BS2/PMe3 A4	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2433.0816268; Eh
	9-May-2024	/Ni/BS2/PMe3 A5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2433.1119013; Eh
	9-May-2024	/Ni/BS2/PMe3 A1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-4775.5420058; Eh

Results 73841-73850 of 104128 (Search time: 0.045 seconds).