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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsTaW As01Ta04W07O39-0H-iso-25643522	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.19131004; Eh
	19-Mar-2026	/AsMoW As01Mo03W02O19-0H-iso-64	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-7.76911150; Eh
	6-Sep-2024	/B3LYP/Ta Ta09O27-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-37N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-97.56368155; eV
	16-Jan-2026	/FG_dataset/aromatics/ir/111 ir-44S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-464.55854246; eV
	16-Jan-2026	/FG_dataset/aromatics/ir/111 ir-4411-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-466.22771502; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Os_Fe_N_din4_x2_c2_g rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-640.24330508; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Au_Fe_N_din6_as_c3_125 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-631.19313936; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Ir_Fe_N_din6_as_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.86247829; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Pt_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	-	-613.80871444; eV

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