1. Institute of Chemical Research of Catalonia

Browsing by Author Cornu, Damien

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Showing results 61 to 80 of 571 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--298.70137861; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--298.69709091; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--294.91480277; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--294.16470975; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--294.25680497; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--294.68709586; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H9NT+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--298.53529426; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H9NT+HtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--298.07516507; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--294.71742340; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H9T+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--298.57385828; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/1H C4H9T+HtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--297.92744825; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--326.19590756; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--325.96730047; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--325.43760819; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--324.97306441; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--324.84874486; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--325.49962322; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H9NTtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--325.22801341; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--325.39412374; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/111/9H C4H9TtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--324.96761207; eV
Showing results 61 to 80 of 571 < previous   next >