1. Institute of Chemical Research of Catalonia

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Showing results 5934 to 5953 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--370.02628379; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--337.38968235; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--348.01113872; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--323.70421461; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--373.09705746; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--373.58627372; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--340.53695866; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--351.13239535; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--377.74148077; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2CH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--377.68318099; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CHCH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--373.85889829; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--373.59072558; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--307.35326550; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--324.19611269; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--334.75046646; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-OCCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--336.32669338; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-OCCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--339.97988668; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--384.02364197; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--384.24043310; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--292.97798741; eV
Showing results 5934 to 5953 of 62999 < previous   next >