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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/Surfaces Pt100-0HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--240.73957188; 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/111/1H 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 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/Surfaces Ni100-8HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--247.21706793; eV
thumbnail.jpeg23-Jul-2018/Surfaces Ni100-0HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--215.12716037; 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 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/111/9H C4H9TtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--324.96761207; 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
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