1. Institute of Chemical Research of Catalonia

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Showing results 1084 to 1103 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H6toC4H7TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--330.69518792; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--331.47438415; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H7NTtoC4H8NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--330.91161318; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H7TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--331.59411703; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H7TtoC4H8TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--330.78934856; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H8NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--331.62711811; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/100/8H C4H8TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--331.58209126; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--339.12534537; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.22530551; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H6toC4H7TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.29937874; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.06348786; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H7NT+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--342.91911469; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H7NT+HtoC4H8NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--342.24508025; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H7TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--339.18641904; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H7T+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.04546855; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H7T+HtoC4H8TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--342.13671685; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H8NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.03462397; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/1H C4H8TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--343.01896848; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/9H C4H6Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--368.10584475; eV
thumbnail.jpeg23-Jul-2018/1butyne/Pt/111/9H C4H6toC4H7NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--367.35071066; eV
Showing results 1084 to 1103 of 63196 < previous   next >