1. Institute of Chemical Research of Catalonia

Browsing by Author Besora, Maria

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Showing results 21 to 40 of 4310 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2019cat5_TS4antireB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2715.9072865; Eh
thumbnail.jpeg2-May-2019cat5_TS4synsiABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2715.71556638; Eh
thumbnail.jpeg2-May-2019cat5_TS4synsiA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2715.9030306; Eh
thumbnail.jpeg2-May-2019cat5_TS4synsiBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2715.71374401; Eh
thumbnail.jpeg2-May-2019cat5_TS4synsiB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2715.8994053; Eh
thumbnail.jpeg2-May-2019cat7_TS4antireBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2370.60681964; Eh
thumbnail.jpeg2-May-2019cat7_TS4antire_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2370.7709949; Eh
thumbnail.jpeg2-May-2019cat7_TS4synsiBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2370.59949309; Eh
thumbnail.jpeg2-May-2019cat7_TS4synsi_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2370.7666531; Eh
thumbnail.jpeg2-May-2019cat8_TS4antireABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.39076685; Eh
thumbnail.jpeg2-May-2019cat8_TS4antireA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1935.552666; Eh
thumbnail.jpeg2-May-2019cat8_TS4antireBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.39128569; Eh
thumbnail.jpeg2-May-2019cat8_TS4antireB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1935.5504135; Eh
thumbnail.jpeg2-May-2019cat8_TS4synsiABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.38431369; Eh
thumbnail.jpeg2-May-2019cat8_TS4synsiA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1935.5476735; Eh
thumbnail.jpeg2-May-2019cat8_TS4synsiBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.38164648; Eh
thumbnail.jpeg2-May-2019cat8_TS4synsiB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1935.5465045; Eh
thumbnail.jpeg2-May-2019cat9_TS4antireABesora, MariaGaussian; 09; AM64L-G09RevA.02Geometry optimization TSRB97D--2601.48692006; Eh
thumbnail.jpeg2-May-2019cat9_TS4antireA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2601.6639433; Eh
thumbnail.jpeg2-May-2019cat9_TS4antireBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2601.48746361; Eh
Showing results 21 to 40 of 4310 < previous   next >