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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--400.01601744; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--415.53800369; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--410.51930446; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--402.63119435; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--414.69562419; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--410.12146130; 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-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-defects-OH 1OH-doped-Ni(100)-3x3-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--375.87021452; eV
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