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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--446.84937237; eV
Login required19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--464.48207120; eV
Login required19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--450.79119830; eV
Login required19-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
Login required19-Jan-2022/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--459.85137248; eV
Login required19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2CH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--445.54847833; eV
Login required19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--441.87510871; eV
Login required19-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
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 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
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