1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2019cat10_TS4synsiBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1861.37034077; Eh
thumbnail.jpeg28-Nov-2017ol-AuPt-2215García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---213.09101671; eV
thumbnail.jpeg28-Nov-2017ol-AuNi-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---177.61269177; eV
thumbnail.jpeg28-Nov-2017ol-AuOs-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---234.93925460; eV
thumbnail.jpeg2-May-2019cat8_TS4antireA_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1935.552666; Eh
thumbnail.jpeg2-May-2019cat7_TS4synsi_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2370.7666531; Eh
thumbnail.jpeg2-May-2019TS4antireB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2679.0083938; Eh
thumbnail.jpeg2-May-2019cat8_TS4antireABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.39076685; Eh
thumbnail.jpeg2-May-2019TS4antireABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2678.82754646; Eh
thumbnail.jpeg28-Nov-2017ol-AuFe-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---210.43976831; eV
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