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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	m06hfSP_TSH1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	6-311+G(D,P) SDD GENECP	-1139.5302353; Eh
	14-Nov-2022	/CO_CO-CO_ads Cu100_0Cl-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.29268215; eV
	14-Nov-2022	/CO_CO-CO_ads Cu100_6Cl	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-343.42702153; eV
	14-Nov-2022	/Cl_stability Cu100_6Cl	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-343.97380448; eV
	14-Nov-2022	/Reaction_pathways Cu110-C	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-109.97546516; eV
	16-Feb-2023	/M_S_din6_as_c4_2456/Ag_S_din6_as_c4_2456 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.36781337; eV
	16-Feb-2023	/M_S_din6_as_c4_2456/Ag_S_din6_as_c4_2456 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.85191622; eV
	19-Mar-2026	/SiTaW Si01Ta01W08O34-1H-iso-1	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-15.04700019; Eh
	14-Nov-2022	/Reaction_pathways Cu100_Cl-CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-346.19805725; eV
	14-Nov-2022	/CO_CO-CO_ads Cu100_3Cl-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-347.34184443; eV

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