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

Search

previous
1
...
1843
1844
1845
1846
1847
1848
1849
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2019	Split-vacancy_001-surface_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-131877.805251; eV
	10-Jan-2020	ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.348540700327; Eh
	30-Aug-2019	TSadductCu	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1412.37641201; Eh
	28-Aug-2019	Pristine-bulk_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-176523.806831; eV
	28-Aug-2019	Localised-vacancy-4_001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-
	28-Aug-2019	Localised-vacancy-5_001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-
	28-Aug-2019	Pristine-bulk_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso;	Single point	PBESOL	NORMCONS	-
	10-Jan-2020	HC_OCO2_n1_M062X_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-3170.23646215; Eh
	28-Aug-2019	Split-vacancy_001-surface_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-131951.188947; eV
	28-Aug-2019	Localised-vacancy-bulk_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-176088.199721; eV

Results 18451-18460 of 103542 (Search time: 0.012 seconds).