Browsing by Subject Homogeneous catalysis

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-20171Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31+g(d)-440.126977109; Eh
thumbnail.jpeg19-Apr-201810Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.91498325; Eh
thumbnail.jpeg19-Apr-201810pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.91562074; Eh
thumbnail.jpeg19-Apr-201811Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.94930150; Eh
thumbnail.jpeg19-Apr-201811pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.94658089; Eh
thumbnail.jpeg19-Apr-201812Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2993.96097200; Eh
thumbnail.jpeg19-Apr-201812-CuII-CuIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB97DLANL2DZ; 6-31G*-2229.97704733; Eh
thumbnail.jpeg19-Apr-201812-CuII-CuIIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB97DLANL2DZ; 6-31G*-2690.18282585; Eh
thumbnail.jpeg19-Apr-201812-RhIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97DLANL2DZ; 6-31G*-303.048678591; Eh
thumbnail.jpeg19-Apr-201812-RhIIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB97DLANL2DZ; 6-31G*-763.343446901; Eh
thumbnail.jpeg19-Apr-201813Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2226.89862742; Eh
thumbnail.jpeg19-Apr-201813singFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-2226.90567885; Eh
thumbnail.jpeg19-Apr-201815Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.23762222; Eh
thumbnail.jpeg19-Apr-201815AgFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1819.28779144; Eh
thumbnail.jpeg19-Apr-201815pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.23640683; Eh
thumbnail.jpeg19-Apr-201816Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.25883727; Eh
thumbnail.jpeg19-Apr-201817Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-881.702948789; Eh
thumbnail.jpeg19-Apr-201818Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1819.30070720; Eh
thumbnail.jpeg19-Apr-201819Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1819.31875289; Eh
thumbnail.jpeg17-Jul-20191Int-cis_bisMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLANL2DZ 6-311G** GEN-1423.06036328; Eh