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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2023	i3a_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-4159.7633589; Eh
	10-Nov-2022	/M_N_din6_as_c3_236/Ir_N_din6_as_c3_236 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.20740974; eV
	10-Nov-2022	/M_N_din6_as_c3_236/Co_N_din6_as_c3_236 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.99510925; eV
	10-Nov-2022	/M_N_din6_as_c3_235/Ru_N_din6_as_c3_235 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.80997498; eV
	10-Nov-2022	/M_N_din6_as_c3_235/Ni_N_din6_as_c3_235 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.27486895; eV
	10-Nov-2022	/M_N_din6_as_c3_236/Ag_N_din6_as_c3_236 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.68139366; eV
	15-Nov-2023	SP_TSP1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1100.7508983; Eh
	14-Feb-2023	/P_din6_as_c3_235 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-607.06403876; eV
	10-Jul-2023	PtCl2-keto2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1985.07868585; eV
	10-Jul-2023	catalyst	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) LANL2DZ GENECP	-1813.41456586; Eh

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