1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Aug-2020/freq/intermediates/Cu/CI topPablo-García, Sergiovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--142.38029766; eV
thumbnail.jpeg30-Jun-2020i331108García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--169.98086890; eV
thumbnail.jpeg30-Jun-2020i331107García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--168.88035784; eV
thumbnail.jpeg2-May-2019cat7_TS4antire_spBesora, MariaGaussian; 09; EM64L-G09RevA.02Single point StructureRB97D--2370.7709949; Eh
thumbnail.jpeg2-May-2019TS4synsiBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2678.81326931; Eh
thumbnail.jpeg2-May-2019TS4antireBBesora, MariaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB97D--2678.82527534; Eh
thumbnail.jpeg28-Nov-2017ol-AuCu-2215García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimization---183.52174108; eV
thumbnail.jpeg28-Nov-2017ol-AuPd-2215García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---203.99537421; eV
thumbnail.jpeg28-Nov-2017ol-AuRh-0011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---194.30971833; eV
thumbnail.jpeg28-Nov-2017ol-AuRe-0000García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---240.17074309; eV
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