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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Feb-2025	lni2br	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-5128.7723593; Eh
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Pt_Fe_N_din4_x2_c1_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-635.61274837; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a/Ir_Fe_N_din4_x2_c1_a sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-638.62166847; eV
	8-Apr-2025	/strained100 100_nostrain-5CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine slab-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1462.16783375; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine slab-ceo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-293.74846537; eV
	17-Jul-2025	Bulk_Ni	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-21.94429839; eV
	19-Mar-2026	/AsMoW As01Mo08W04O40-0H-iso-160894080	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42262626; Eh
	19-Mar-2026	/AsMoW As01Mo07W05O40-1H-iso-14637632	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42570392; Eh
	19-Mar-2026	/AsMoW As01Mo06W06O40-1H-iso-1453248	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48154081; Eh

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