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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2023	h-cl-PtCl-epo2-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2030.45739031; eV
	10-Sep-2024	Pd-PPh3-PhBr_C	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2201.03103629; eV
	10-Sep-2024	Pd-RuPhos	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2255.31431176; eV
	6-Sep-2024	/M06L/V V03O09-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/V V03O10-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	27-Jul-2024	/Ni_111/TS TS_COH+H__CHOH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-274.00385399; eV
	27-Jul-2024	/Ni_111/TS TS_COOH__CO+OH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-277.26505342; eV
	30-May-2024	/CO3_radical Au100-CO3rad_COfix	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-527.94755340; eV
	30-May-2024	/CO2_react Au100-CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-521.37454670; eV
	30-May-2024	/CO3_react Au100-CO3hydr_2H2O	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 2561-2570 of 100175 (Search time: 0.004 seconds).