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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Jul-2022	/redCO2 OD-Cu-254-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1912.63654707; eV
	10-Jul-2022	/redCO2 OD-Cu-297-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1885.62093108; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1905.22802489; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-HCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1901.37782067; eV
	6-Sep-2024	/B3LYP/PMo P01Mo05O19-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-HCO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-347.64210479; eV
	11-Jul-2022	/redCO2 OD-Cu-255-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1914.36556507; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1840.33119631; eV
	11-Jul-2022	/redCO2 OD-Cu-255-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1908.44352845; eV
	11-Jul-2022	/redCO2 OD-Cu-255-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1889.35633383; eV

Results 1771-1780 of 100136 (Search time: 0.005 seconds).