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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2017	Ag-2122	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-158.61391324; eV
	12-Feb-2019	sa-IrNi-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-415.01422941; eV
	12-Feb-2019	sa-CdCo-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-51.88018299; eV
	12-Feb-2019	sa-IrPd-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-415.06564938; eV
	28-Aug-2019	Bulk_BiVO4_2x2x2_supercell_PBE0-10_pbesol-geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-176720.583867; eV
	28-Aug-2019	Split-vacancy_001-surface_PBE0-10_pbesol+u-geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-132099.520845; eV
	28-Aug-2019	Localised-vacancy-bulk_PBE0-10_pbesol-geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-176283.680189; eV
	28-Aug-2019	Localised-vacancy-5_001-surface_PBE0-10_pbesol+u-geo_single-poin	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBE0	NORMCONS	-132097.805995; eV
	12-Feb-2019	sa-IrCu-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-413.28482646; eV
	12-Feb-2019	sa-RuNi-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-430.39649818; eV

Results 35351-35360 of 103542 (Search time: 0.022 seconds).