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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2019	Pristine-bulk_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-176425.143739; eV
	30-Aug-2019	BpinF	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-354.015494701; Eh
	30-Aug-2019	Cat	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-1091.68605201; Eh
	28-Aug-2019	Pristine-001-surface_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-
	28-Aug-2019	Pristine-001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-
	30-Aug-2019	COD	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G* GEN*	-312.135586030; Eh
	28-Aug-2019	Localised-vacancy-4_001-surface_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-131876.947593; eV
	10-Jan-2020	propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.219430689505; Eh
	28-Aug-2019	Split-vacancy-bulk_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-175989.514274; eV
	10-Jan-2020	ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.379602736796; Eh

Results 33931-33940 of 104515 (Search time: 0.024 seconds).