1. Institute of Chemical Research of Catalonia

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Showing results 1422 to 1441 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--309.32446255; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--308.36577727; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--308.51857104; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H7NT+HcisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--312.48962260; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H7NT+HtoC4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--311.81585616; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H7NT+HtoC4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--311.87049980; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H7NT+HtransNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--312.38200359; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--312.66702035; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/1H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--312.44623216; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.05398363; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.70426040; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.16336558; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H7NTtoC4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.57027186; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H7NTtoC4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.24840821; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H8cisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.61045129; eV
thumbnail.jpeg23-Jul-2018/2butyne/Ni/111/9H C4H8transNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.30853785; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pd/100/1H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--271.74514136; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pd/100/1H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--270.69008470; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pd/100/1H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--271.12085039; eV
thumbnail.jpeg23-Jul-2018/2butyne/Pd/100/1H C4H7NT+HcisNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--275.03281780; eV
Showing results 1422 to 1441 of 63196 < previous   next >