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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jan-2021	/C-C-coupling Cu(100)-3sqrt2x3sqrt2-Clean	Dattila, Federico	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-320.44132838; eV
	17-May-2021	/CO-frequencies Cu(100)-carbonate-monodentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-348.55420568; eV
	17-May-2021	/CO-frequencies Cu(100)-carbonate-bidentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-350.93523992; eV
	17-May-2021	/CO-frequencies Cu(100)-carbonate-bidentate-50ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-98.34936210; eV
	17-May-2021	/CO-frequencies Cu(100)-OH-hollow-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.55410729; eV
	17-May-2021	/CO-frequencies Cu(100)-H2O-hollow-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-334.88633942; eV
	17-May-2021	/CO-frequencies Cu(100)-H2O-bridge-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-334.78470623; eV
	17-May-2021	/CO-frequencies Cu(100)-H2O-top-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.01023699; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-carbonate-monodentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-348.55413093; eV
	17-May-2021	/CO-frequencies Cu(100)-H-hollow-100ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-21.28639069; eV

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