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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/Ta H5O2	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c5_b_v2/Pt_Fe_N_din4_x2_c5_b_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.60645139; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_e_v2/Zn_Fe_N_din4_x2_c2_e_v2 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.49157742; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c1/Cu_Fe_N_din6_s_c1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.90330203; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_f_v2/Cd_Fe_N_din4_x2_c4_f_v2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.53648905; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_c/Os_Fe_N_din4_x2_c2_c sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-640.55506803; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c1/Co_Fe_N_din6_s_c1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.22869269; eV
	6-Sep-2024	/B3LYP/Mo Mo07O24-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/BP86/PMo P01Mo12O40-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/B3LYP/Nb Nb03O10-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

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