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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au23Ag2ks_SH-SH_CO2_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-510.66228329; eV
	14-Jun-2024	/Au25_clusters/Au25-charged Au25_SH-t_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/V V02O07-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/V V02O07-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Co_Fe_N_din6_s_c2_02 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.78331330; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Fe_P_din6_as_c3_236 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.50001258; eV
	17-Feb-2023	/M_P_din6_as_c3_235/Fe_P_din6_as_c3_235 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.33474150; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Ni_P_din6_as_c3_236 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.60914344; eV
	17-Feb-2023	/M_P_din6_as_c3_235/Zn_P_din6_as_c3_235 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.24720373; eV
	17-Feb-2023	/M_P_din6_as_c3_235/Ni_P_din6_as_c3_235 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.95262905; eV

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