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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-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1908.62678855; eV
	10-Jul-2022	/redCO2 OD-Cu-261-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1892.96139320; eV
	6-Sep-2024	/B3LYP/PMo P01Mo06O22-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	10-Jul-2022	/solvation sol-on-OD-Cu-254-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1850.12905365; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1844.77889844; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1849.57045715; 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-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
	11-Jul-2022	/redCO2 OD-Cu-254-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1892.31752121; eV
	6-Sep-2024	/M06L/W W04O13-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 341-350 of 100136 (Search time: 0.004 seconds).