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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/2butyne/Pt/100/8H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--331.69252881; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/100/8H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--331.83069063; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--339.28018663; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.37726154; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.24861675; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H7NT+HcisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.11801240; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H7NT+HtoC4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--342.14762876; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H7NT+HtoC4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--342.14349768; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H7NT+HtransNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.12465816; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.05453044; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/1H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.09565656; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--368.36665110; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--367.60725509; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--368.35081010; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H7NTtoC4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--367.87588213; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H7NTtoC4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--368.05767761; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--368.69957082; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pt/111/9H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--369.34664840; eV
thumbnail.jpeg26-Jan-20172cFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.511034350; Eh
thumbnail.jpeg26-Jan-20172c+HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.958585360; Eh