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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_TSI1-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	6-311+G(D,P) SDD GENECP	-1060.9001036; Eh
	14-Nov-2022	/Reaction_pathways Cu110_Cl-CH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-118.59909245; eV
	14-Nov-2022	/Reaction_pathways Cu110_Cl-C	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-113.85595621; 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 Cu80O17Cl3-03	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-383.48414720; eV
	11-Nov-2022	/O-Cl_stability Cu80O20Cl1-01	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-396.89582117; 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 Cu80O20Cl3-03	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-404.43240929; eV
	11-Nov-2022	/O-Cl_stability Cu80O24	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-419.95552252; eV
	4-Sep-2023	m06hfSP_TSQ1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	6-311+G(D,P) SDD GENECP	-1139.5279719; Eh

Results 39161-39170 of 103529 (Search time: 0.021 seconds).