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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2022	/CO_CO-CO_ads Cu100_4Cl	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.62565266; eV
	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
	14-Nov-2022	/CO_CO-CO_ads Cu100_1Cl-COCO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-354.03823611; eV
	14-Nov-2022	/Reaction_pathways Cu110_Cl	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-107.12788983; eV
	16-Feb-2023	/M_S_din6_as_c4_2346/Ni_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	-	-614.06339092; eV
	21-Nov-2022	pristine-epo2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2014.53643677; eV
	14-Nov-2022	/CO_CO-CO_ads Cu100_4Cl-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-351.20411451; eV
	21-Nov-2022	pristine-keto4	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.95073757; eV
	14-Nov-2022	/Reaction_pathways Cu100_Cl-COCO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-354.03823611; eV
	21-Nov-2022	pristine-keto2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1974.09997410; eV

Results 32161-32170 of 104512 (Search time: 0.018 seconds).