1. Institute of Chemical Research of Catalonia

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Showing results 8197 to 8216 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--346.00595702; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--346.58697620; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H9NT+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--350.38989774; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H9NT+HtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--349.73119349; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--346.69569236; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H9T+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--350.43887624; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/1H C4H9T+HtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--349.60513094; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--377.35415879; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--377.17240430; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--376.25632197; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--375.81625194; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--375.51045212; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--376.75725937; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H9NTtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--376.27924742; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--376.48181621; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H9TtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--375.80668816; eV
thumbnail.jpeg29-Oct-2019isom_epoxideGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G(D,P)-462.296909838; Eh
thumbnail.jpeg30-Aug-2018IVBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.52569421; Eh
thumbnail.jpeg22-Feb-2020IVGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3021.98482747; Eh
thumbnail.jpeg22-Feb-2020IV_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3022.8716591; Eh
Showing results 8197 to 8216 of 25648 < previous   next >