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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Os_Fe_N_din4_x2_c2_g sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-640.24328552; eV
	6-Sep-2024	/B3LYP/Ta Ta08O25-4H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta09O27-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/aromatics/ir/111 ir-45N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-472.07279424; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Au_Fe_N_din6_as_c3_125 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-631.20770186; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Fe_Fe_N_din6_as_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-637.07186726; eV
	19-Mar-2026	/AsMoW As01Mo09W02O39-3H-iso-8075768	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.16363074; Eh
	19-Mar-2026	/AsMoW As01Mo05W06O39-2H-iso-22000176	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42229968; Eh
	19-Mar-2026	/AsMoW As01Mo04W07O39-1H-iso-28224018	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.47946668; Eh
	19-Mar-2026	/AsMoW As01Mo06W06O40-1H-iso-263692813	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48727888; Eh

Results 83771-83780 of 104124 (Search time: 0.051 seconds).