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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Os_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.71133041; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Os_Fe_N_din6_s_c2_01 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.71177288; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Co_Fe_N_din6_as_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-636.13841034; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Fe_Fe_N_din4_x2_c2_g dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-638.63806301; eV
	6-Sep-2024	/B3LYP/W W02O07-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/W W04O15-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta H4O2	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Cu_Fe_N_din4_x2_c2_g rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-632.19821840; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_124/Co_Fe_N_din6_as_c3_124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-635.27532067; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_124/Rh_Fe_N_din6_as_c3_124 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-635.22672571; eV

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