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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	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
	28-Aug-2019	Localised-vacancy-bulk_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-176088.199720; eV
	30-Aug-2019	Intprev	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-1590.21582937; Eh
	28-May-2022	/CuAg Ag-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-10.87931939; eV
	27-Jun-2023	Z-A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1670.90592438; Eh
	1-Sep-2023	CO2	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-188.5862405; Eh

Results 18461-18470 of 103928 (Search time: 0.01 seconds).