1. Institute of Chemical Research of Catalonia

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Showing results 9594 to 9613 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.91867244; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CO-B-11MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--141.70560177; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CO-T-11MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--141.67055086; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-4x2-6CO-2T4B-75MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--205.89805828; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-4x2-6CO-4T2B-75MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--205.90444786; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-4x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--111.93045494; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-5x2-8CO-2T6B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--264.81236662; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-5x2-8CO-4T4B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--264.82808397; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-5x2-8CO-6T2B-80MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--264.89534886; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-5x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--139.73893879; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-6x2-10CO-4T6B-83MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--323.88577420; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-6x2-10CO-6T4B-83MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--323.89850714; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-6x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--167.89600270; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-8x2-14CO-6T8B-88MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--441.64106464; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-8x2-14CO-8T6B-88MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--441.63771690; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-8x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--223.74463276; eV
thumbnail.jpeg17-May-2021/CO-frequencies Cu(100)-bicarbonate-bidentate-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--354.89195828; eV
thumbnail.jpeg17-May-2021/CO-frequencies Cu(100)-bicarbonate-monodentate-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--354.13247509; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--234.34197060; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-T-60MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--234.15943436; eV
Showing results 9594 to 9613 of 62999 < previous   next >