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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/Ta Ta07O22-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Ta Ta04O12-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/aromatics/ir/111 ir-44S1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-464.16864646; eV
	16-Jan-2026	/FG_dataset/group3N/ru/0001 ru-15N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-460.00853746; eV
	16-Jan-2026	/FG_dataset/group3N/ru/0001 ru-13N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-452.25163965; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_125/Au_Fe_N_din6_as_c3_125 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-631.20768800; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c0/Fe_Fe_N_din6_as_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-637.13798769; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Ir_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	-	-638.67094056; eV
	30-Aug-2025	TS(III-S10´)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.39541354; Eh
	30-Aug-2025	TS(S6-VI)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.38996860; Eh

Results 85631-85640 of 104079 (Search time: 0.055 seconds).