ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
2
3
4
...
28
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2019	Localised-vacancy-1_001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-
	28-Aug-2019	Localised-vacancy-2_001-surface_PBE0-10_pbesol+u-geo_single-poin	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-132098.583221; eV
	28-Aug-2019	Localised-vacancy-bulk_PBE0-10_pbesol+u-geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-176283.716770; eV
	28-Aug-2019	Pristine-001-surface_PBE0-10_pbesol+u+geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-132535.167411; eV
	28-Aug-2019	Split-vacancy_001-surface_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-131877.672118; eV
	28-Aug-2019	Localised-vacancy-bulk_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-175989.510181; eV
	28-Aug-2019	Split-vacancy-bulk_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-175989.694581; eV
	28-Aug-2019	Localised-vacancy-bulk_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-176088.199721; 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	Localised-vacancy-2_001-surface_PBE0-10_pbesol-geo_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2; 13949:13950	Single point	PBE0	NORMCONS	-132098.599898; eV

Results 1-10 of 275 (Search time: 0.0 seconds).