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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Nov-2022	/M_C20H12P4/Ag_C20H12P4 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-243.14674936; eV
	11-Nov-2022	/M_C20H12N4/Pt_C20H12N4 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-264.33357461; eV
	11-Nov-2022	/M_C20H12P4/Zn_C20H12P4 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.89441192; 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 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
	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
	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
	14-Nov-2022	/Reaction_pathways Cu100-COCO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-349.72835360; eV
	14-Nov-2022	/Reaction_pathways Cu100	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.44783997; 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

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