1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Nov-2017ol-AuIr-0011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---208.73661515; eV
thumbnail.jpeg28-Nov-2017ol-AuPd-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---182.31326944; eV
thumbnail.jpeg28-Nov-2017ol-AuRh-0000García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---185.67547183; eV
thumbnail.jpeg2-May-2019cat8_TS4synsiB_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1935.5465045; Eh
thumbnail.jpeg2-May-2019cat10_TS4antire_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--1861.5212104; Eh
thumbnail.jpeg2-May-2019cat8_TS4synsiBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.38164648; Eh
thumbnail.jpeg2-May-2019cat8_TS4synsiABesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1935.38431369; Eh
thumbnail.jpeg2-May-2019cat10_TS4antireBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--1861.37078594; Eh
thumbnail.jpeg28-Nov-2017ol-AuCu-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---163.13927258; eV
thumbnail.jpeg28-Nov-2017ol-AuNi-0011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---174.02870423; eV
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