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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Nov-2022	freq-TSR1	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2044.28182626; eV
	4-Sep-2023	m06hfSP_TSI1-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	6-311+G(D,P) SDD GENECP	-1060.9001036; Eh
	11-Nov-2022	/O-Cl_stability Cu80O20Cl4-01	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-402.87136301; eV
	14-Nov-2022	/Reaction_pathways Cu110_Cl-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-122.84929354; eV
	11-Nov-2022	/O-Cl_stability Cu80O20Cl1-02	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-395.92156441; eV
	11-Nov-2022	/O-Cl_stability Cu80O36Cl4-05	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-516.79877973; eV
	11-Nov-2022	/O-Cl_stability Cu80O33Cl7-01	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-505.92285557; eV
	11-Nov-2022	/O-Cl_stability Cu80O17Cl3-04	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-383.51704783; eV
	11-Nov-2022	/O-Cl_stability Cu80O24Cl2-01	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-426.72447927; eV
	16-Feb-2023	/M_S_din6_as_c4_2346/Fe_S_din6_as_c4_2346 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.24994817; eV

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