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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Apr-2021	/Ru/Ru_0001/H 3H	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-150.28401185; eV
	15-Apr-2021	/Ru/Ru_0001/H/1H top	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-141.86035934; eV
	15-Apr-2021	/Molecules CH4	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only	Geometry optimization	DFT	-	-24.04060126; eV
	7-Oct-2019	AgCl(001)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex	Geometry optimization	DFT	-	-60.85230578; eV
	15-Apr-2021	/CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 2OH-vac	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-290.76264862; eV
	15-Apr-2021	/Ru/Ru_0001/H/1H hcp	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-142.29966361; eV
	15-Apr-2021	/Molecules CO2	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only	Geometry optimization	DFT	-	-22.96490622; eV
	15-Apr-2021	/Molecules CO	Davo, Arantxa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only	Geometry optimization	DFT	-	-14.79043643; eV
	18-Sep-2019	/Profile_1 step_C	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-34.74659411; Eh
	7-Oct-2019	LiBr(001)_KNbO3(001)	Amaya Suárez, Javier	vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex	Geometry optimization	DFT	-	-113.31674732; eV

Results 111-120 of 2461 (Search time: 0.002 seconds).