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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-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
Login required19-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
Login required19-Jan-2022/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--436.63558326; eV
Login required19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--427.53288143; eV
Login required19-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
Login required19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--404.35774834; eV
Login required19-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
Login required19-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
Login required19-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
Login required19-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
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