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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Mar-2022	b110_surf-peroxo-cov_100-geo_opt-xps-icorelvl0	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-593.62972459; eV
	12-Mar-2022	b110_surf-peroxo-cov_075-pt_ads-xps-o43	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-733.19709572; eV
	12-Mar-2022	b110_surf-peroxo-cov_075-pt_ads-xps-o45	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-733.07298095; eV
	3-Mar-2022	c100_surf-peroxo-cov_075-geo_opt	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-393.69607171; eV
	12-Mar-2022	b110_surf-peroxo-cov_100-geo_opt-xps-o48	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-729.19289034; eV
	10-Jul-2022	/redCO2 OD-Cu-287-H-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1877.70614643; eV
	10-Jul-2022	/redCO2 OD-Cu-277-H-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1877.55979856; eV
	10-Jul-2022	/redCO2 OD-Cu-287-CO-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1889.82931314; eV
	10-Jul-2022	/redCO2 OD-Cu-288-H-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1877.38777458; eV
	10-Jul-2022	/redCO2 OD-Cu-288-O-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-1879.31534662; eV

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