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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2025	VIII	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-1607.96666215; Eh
	6-Sep-2024	/B3LYP/Ta Ta01O5-3H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/W W04O13-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c2_35/Zn_Fe_N_din6_as_c2_35 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.60790177; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c5_12346/Os_Fe_N_din6_as_c5_12346 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-638.32358752; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_e/Ni_Fe_N_din4_x2_c2_e rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-635.70907164; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c2_35/Pt_Fe_N_din6_as_c2_35 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-635.27545773; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_b/Ru_Fe_N_din4_x2_c2_b dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-638.43774889; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c5_b/Cd_Fe_N_din4_x2_c5_b dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-627.60294868; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_e/Ni_Fe_N_din4_x2_c2_e sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-635.73906085; eV

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