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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2024	/Cu/BS2/NHC_CF3 TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-3025.6261971; Eh
	9-May-2024	/Cu/BS2/NHC_CF3 B2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-3025.6730011; Eh
	9-May-2024	/Cu/BS2/NHC_CF3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-5578.923985; Eh
	9-May-2024	/Cu/BS2/NHC_CF3 B1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-5115.5453721; Eh
	9-May-2024	/Cu/BS2/NHC_CF3 B3	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-2773.0221322; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Cu_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.41452028; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Cu_Fe_N_din6_s_c3_024 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.41834860; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Cu_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.41690263; eV
	26-Aug-2024	geom100_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3447187; Eh
	9-May-2024	/Cu/BS2/PMe3 B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-5139.5978928; Eh

Results 76671-76680 of 104126 (Search time: 0.053 seconds).