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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	SP_E-B3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.3526493; Eh
	30-Sep-2021	/Water/TS_water ch3br-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-207.688803871; Eh
	6-Aug-2020	/freq/intermediates/Rh/CHCl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-241.47133080; eV
	23-Feb-2021	Fe3_6CO	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2019.14213470; eV
	28-Aug-2019	Localised-vacancy-3_001-surface_PBEsol+U_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-131876.725059; eV
	28-Aug-2019	Localised-vacancy-2_001-surface_PBEsol+U_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-131876.642521; eV
	10-Jan-2020	hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.402189358054; Eh
	28-Aug-2019	Split-vacancy_001-surface_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-131951.223518; eV
	28-Aug-2019	Split-vacancy-bulk_PBEsol_optimisation	Hegner, Franziska Simone	QuantumEspresso; 6.2	Geometry optimization	PBESOL	NORMCONS	-176088.050712; eV
	28-Aug-2019	Split-vacancy-bulk_PBEsol_single-point	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBESOL	NORMCONS	-176088.057271; eV

Results 19121-19130 of 103542 (Search time: 0.013 seconds).