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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din6_as_c2_25/Fe_S_din6_as_c2_25 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.41678332; eV
	16-Feb-2023	/M_S_din6_as_c2_25/Au_S_din6_as_c2_25 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.13077088; eV
	16-Feb-2023	/M_S_din6_as_c2_25/Ag_S_din6_as_c2_25 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-602.05995470; eV
	16-Feb-2023	/M_S_din6_as_c2_25/Ir_S_din6_as_c2_25 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.79929395; eV
	26-Feb-2024	br-ch3-aupme3-ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-689.990949335; Eh
	29-Jan-2024	Hf_Int0_LB	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	3-Feb-2023	/OD-Cu_sites s7	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-1838.14285078; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_12/Pd_Fe_N_din6_s_c2_12 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.35430084; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_12/Pd_Fe_N_din6_s_c2_12 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.35406767; eV
	3-Feb-2023	/Cu111_vac Cu111-1V_Cu_CO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-316.48794667; eV

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