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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo07O23-2H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo07O23-1H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T75 Mo07O23-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo09O37-19H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Ag_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	-	-610.72186497; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_123/Pd_Fe_N_din6_as_c3_123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-633.65714942; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_f_v2/Cd_Fe_N_din4_x2_c4_f_v2 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.50578157; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c1/Ni_Fe_N_din6_s_c1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.74761961; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c5_b_v2/Zn_Fe_N_din4_x2_c5_b_v2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-629.57574218; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c5_b_v2/Ru_Fe_N_din4_x2_c5_b_v2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-637.28461189; eV

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