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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	/Profile_1 step_B	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZP; DZP; SZ	-34.78387269; Eh
	15-Apr-2021	/CeO2/CeO2_111/O_vacancy NN_NNN	Davo, Arantxa	vasp; 5.4.1; 24Jun15 (build Dec 20 2017 16:26:21) complex	Geometry optimization	DFT	-	-282.03350315; eV
	15-Apr-2021	/CeO2/CeO2_111/OH 3OH	Davo, Arantxa	vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex	Geometry optimization	DFT	-	-303.00268834; eV
	15-Apr-2021	/Ru/Ru_0001/2H_CO2 2H_CO2	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-168.95783331; eV
	15-Apr-2021	/Ru/Ru_0001/H 4H	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-154.20913403; eV
	15-Apr-2021	/Ru Ru-bulk	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 03 2018 15:26:03) complex	Geometry optimization	DFT	-	-18.37901167; eV
	7-Oct-2019	AgBr(001)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex	Geometry optimization	DFT	-	-57.88013334; eV
	7-Oct-2019	YAs(110)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex	Single point	DFT	-	-273.28529870; eV
	7-Oct-2019	SnS(001)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Single point	DFT	-	-87.87121175; eV
	18-Sep-2019	/Profile_1 TS_B	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.73114135; Eh

Results 171-180 of 4287 (Search time: 0.002 seconds).