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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-CH2CH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--454.55371976; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--421.03061337; 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-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 3OH-doped-Ni(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--422.64930732; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--414.03793206; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--424.18317597; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--430.56842267; 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 3OH-doped-Ni(100)-3x3-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--433.12796448; eV
Results 31-40 of 648 (Search time: 0.002 seconds).