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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/frequencies frq-OD-Cu-263-HCO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1908.61245886; 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	-
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1 run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1372.81297589; 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
	10-Jul-2022	/solvation sol-on-OD-Cu-254-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1845.43521429; 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
	11-Jul-2022	/redCO2 OD-Cu-254-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1893.15224721; eV

Results 81341-81350 of 104124 (Search time: 0.049 seconds).