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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2017	Pd-1301	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex	Geometry optimization	-	-	-261.43542825; eV
	21-Jun-2017	Os-1021	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-541.75024388; eV
	21-Jun-2017	Cu-0021	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-182.29713563; eV
	21-Jun-2017	Os-2202	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-544.71610594; eV
	21-Jun-2017	Ir-2313	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-444.00521700; eV
	21-Jun-2017	Ir-2122	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-443.83062415; eV
	28-Aug-2019	Localised-vacancy-5_001-surface_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-131876.729403; eV
	28-Aug-2019	Pristine-001-surface_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-132311.941912; eV
	28-Aug-2019	Pristine-001-surface_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-132311.941911; eV
	10-Jan-2020	tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	0.120547272725; Eh

Results 19111-19120 of 103083 (Search time: 0.012 seconds).