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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2025	TS1-1f	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM062X	DEF2TZVP	-914.1288595; Eh
	26-Aug-2024	geom57_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.908111; Eh
	6-Sep-2024	/PBE/V V05O16-2H	Buils, Jordi	ADF; 2019	Single point	PBE	TZP	-
	1-May-2024	/Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-261.95494342; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Pd_Fe_N_din6_s_c4_0123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.57686389; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Pt_Fe_N_din6_s_c4_0123 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.62784987; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Os_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.29767444; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Pd_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-612.62500922; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Os_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.29960425; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Pd_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-612.58060860; eV

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