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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/Mo Mo18O65-18H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Nb H5O2	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ru/0001 ru-49N6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-501.66916199; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c4_f_v2/Rh_Fe_N_din4_x2_c4_f_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.02414629; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_d/Ir_Fe_N_din4_x2_c2_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.82980154; 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 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-629.59126886; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_f/Cd_Fe_N_din4_x2_c2_f dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-627.22828491; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_f/Co_Fe_N_din4_x2_c2_f sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-637.11986943; eV
	19-Mar-2026	/AsMoW As01Mo04W07O39-2H-iso-2419680	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48330550; Eh
	6-Sep-2024	/B3LYP/Mo Mo06O27-11H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

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