1. Institute of Chemical Research of Catalonia

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Showing results 5873 to 5892 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-topDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.44282895; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--368.75094723; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-bridgeDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.57600623; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-fccDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.66163537; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-topDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.33577978; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-revPBE-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--341.87135828; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-bridgeDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--358.08988573; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-fccDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--358.13112765; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-topDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--357.91155813; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--388.77969314; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--438.02697966; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--438.13929867; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--405.40992003; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--415.77057480; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--392.07530424; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--441.27739008; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--441.37997683; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--408.68845384; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--419.06690764; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--445.89610662; eV
Showing results 5873 to 5892 of 63063 < previous   next >