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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_din6_as/M_Fe_N_din6_as_c0/Pt_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	-	-634.84975012; eV
	19-Mar-2026	/AsMoW As01Mo06W05O39-2H-iso-1451670	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.36234439; Eh
	19-Mar-2026	/AsMoW As01Mo01W04O19-0H-iso-1	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-7.87907023; Eh
	6-Sep-2024	/B3LYP/PMo P00Mo02O08-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/aromatics/zn/0001 zn-5601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-120.39067484; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Zn_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.30490489; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Cu_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	-	-632.47232351; eV
	19-Mar-2026	/AsTaW As01Ta04W07O39-3H-iso-25643520	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.34699351; Eh
	19-Mar-2026	/AsTaW As01Ta05W06O39-2H-iso-181876	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.43570528; Eh
	19-Mar-2026	/AsMoW As01Mo06W06O40-1H-iso-261500400	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48706772; Eh

Results 83751-83760 of 104124 (Search time: 0.052 seconds).