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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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)-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-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)-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)-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-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 2OH-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--400.91097285; eV
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-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--245.82306394; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--444.71245814; eV
Results 611-620 of 648 (Search time: 0.04 seconds).