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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_c3_013/Pd_Fe_N_din6_s_c3_013 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.49636441; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Co_Fe_N_din6_s_c3_013 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.13824759; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Os_Fe_N_din6_s_c3_013 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.81601853; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Au_Fe_N_din6_s_c3_012 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.21760776; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Co_Fe_N_din6_s_c3_013 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.13823812; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Au_Fe_N_din6_s_c3_012 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/110 C10H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-372.30799515; eV
	13-Jun-2024	Anionic_Cl_C	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5059.320251750; Eh
	13-Jun-2024	IP_OCN_N	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-5138.511682308; Eh
	6-Sep-2024	/BP86/Nb Nb04O13-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

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