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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-2_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-464.765044999; Eh
21-Jun-2018	/THF_solvent/Clusters_THF Cluster-1_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-232.381992893; Eh
21-Jun-2018	/DMF_solvent 4b-ani_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-822.211547005; Eh
8-Mar-2018	(C6H6)(bpy)Ni	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311+G**	-896.898032728; Eh
10-Jul-2023	catalyst	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) LANL2DZ GENECP	-1813.41456586; Eh
10-Jul-2023	H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) GENECP	-76.3919095516; Eh
10-Jul-2023	i3H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) GENECP	-229.207481693; Eh
10-Jul-2023	i4BAr4F_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) LANL2DZ GENECP	-6361.49591734; Eh

Results 121-128 of 128 (Search time: 0.002 seconds).