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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2025	VI-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.40122480; Eh
	30-Aug-2025	IV-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.48146071; Eh
	30-Aug-2025	V-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.40039220; Eh
	6-Sep-2024	/B3LYP/PMo P00Mo01O04-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/PMo P00Mo02O07-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/PMo P00Mo02O07-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_02/Os_Fe_N_din6_s_c2_02 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.77297808; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c1_1/Fe_Fe_N_din6_as_c1_1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.64978596; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_163/Au_Fe_N_din6_as_c3_163 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-630.80209315; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g_v2/Ir_Fe_N_din4_x2_c2_g_v2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-638.75741317; eV

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