1. Institute of Chemical Research of Catalonia

Browsing by Subject Activation energy

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Showing results 1 to 20 of 430  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--290.02412356; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--259.00504656; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--274.52483234; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--285.16363274; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--289.75666323; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--286.10463689; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--290.36444055; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--287.89347684; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--262.41829932; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--291.66384394; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--259.07706554; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--275.41435567; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--287.16007638; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--291.16606843; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--286.77030250; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--291.19978252; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--289.63282849; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--262.75260771; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Au3Pd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--15.18515321; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--312.89526180; eV
Showing results 1 to 20 of 430  next >