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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Mar-2022	b110_surf-pris-geo_opt-xps-o46	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-713.23441150; eV
	3-Mar-2022	b110_surf-pris-geo_opt-xps-o48	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-713.23441138; eV
	3-Mar-2022	b110_surf-pris-geo_opt-xps-o47	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-713.23441138; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-349.32784208; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-352.76033086; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-351.42041093; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-CO2CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-359.82782500; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-HOCCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-351.97755773; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-347.27522551; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-351.81716995; eV

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