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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2022	/Reaction_pathways Cu100-CH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-332.57739129; eV
	14-Nov-2022	/Reaction_pathways Cu100-C	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.28318317; eV
	21-Nov-2022	freq-TSR2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2050.90114467; eV
	21-Nov-2022	TSR2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-2050.87900752; eV
	21-Nov-2022	TSR1	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-2044.26691631; eV
	14-Nov-2022	/Reaction_pathways Cu110_Cl-COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-133.41288571; eV
	11-Nov-2022	/O-Cl_stability Cu80O22H1Cl1-01	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-414.42255745; eV
	11-Nov-2022	/O-Cl_stability Cu80O35Cl5-01	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-511.46340251; eV
	11-Nov-2022	/O-Cl_stability Cu80O19Cl1-02	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-390.10085543; eV
	11-Nov-2022	/O-Cl_stability Cu80O20Cl2-05	Ibáñez-Alé, Enric	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-398.96922575; eV

Results 38471-38480 of 103529 (Search time: 0.019 seconds).