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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Apr-2024	IRCTSF3b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G SDD*	-1213.66394503; Eh
	3-Apr-2024	IRCTSF3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G SDD*	-1213.72352144; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_067 disp_067	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61218643; eV
	6-Sep-2024	/BP86/Mo Mo05O22-8H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	3-Apr-2024	F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1213.73995420; Eh
	3-Apr-2024	F4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-616.927389882; Eh
	16-Jul-2024	/M_Fe_C_din6_s_c6/Co_Fe_C_din6_s_c6 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.44288465; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Cd_Fe_C_din6_s_c6 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-606.79755697; eV
	16-Jul-2024	/M_Fe_C_din6_s_c6/Cd_Fe_C_din6_s_c6 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-606.83324006; eV
	14-Jun-2024	/Coadsorption Cu100-OH_H-OH_H-OH_H-OH_H-2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 54741-54750 of 104126 (Search time: 0.033 seconds).