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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-CHCH2CH3-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-437.32853903; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-354.95896689; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2993-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.94670649; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2986-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.98411024; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1981-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1404.54891809; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1641-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1403.14344924; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-Li-CO2-t-5944-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.67743695; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2995-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.17183618; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2994-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.88827099; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2987-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.72790943; eV

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