Browsing by Author Cornu, Damien

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Showing results 41 to 60 of 571 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--270.41330152; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--270.43962221; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--266.65419647; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--299.27525485; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--266.03539664; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--266.34935388; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H9NT+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--270.27618359; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H9NT+HtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--269.73564726; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--266.45471501; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H9T+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--270.31497249; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/1H C4H9T+HtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--269.70152035; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--293.77331649; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--293.77331649; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--293.58249785; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--292.79655876; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--293.00892292; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--293.44842426; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H9NTtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--292.99436045; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--293.49886571; eV
thumbnail.jpeg23-Jul-2018/1butene/Pd/100/8H C4H9TtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--292.88678976; eV