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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/redCO2 OD-Cu-263-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1912.08325292; eV
	10-Jul-2022	/redCO2 OD-Cu-263-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1905.22802162; eV
	10-Jul-2022	/redCO2 OD-Cu-263-HCO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1908.61243233; eV
	10-Jul-2022	/redCO2 OD-Cu-263-HCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1901.37777721; eV
	10-Jul-2022	/redCO2 OD-Cu-287-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1912.69607367; eV
	10-Jul-2022	/redCO2 OD-Cu-287-HOCCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1912.26714007; eV
	10-Jul-2022	/redCO2 OD-Cu-287-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1909.30385323; eV
	10-Jul-2022	/redCO2 OD-Cu-287-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1885.97769583; eV
	10-Jul-2022	/redCO2 OD-Cu-288-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1878.09255168; eV
	6-Sep-2024	/M06L/W W01O06-7H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 2531-2540 of 100175 (Search time: 0.004 seconds).