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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Aug-2019	2Int_trans_bis_2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-1616.49341888; Eh
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-cao	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-401.98570525; eV
	21-Jun-2017	Au-2312	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-185.89197237; eV
	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-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	Split-vacancy-bulk_PBE0-10_pbesol-geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-176283.553079; eV

Results 33151-33160 of 104515 (Search time: 0.02 seconds).