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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-20213O-doped-Ni(100)-3x3-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--457.15535905; eV
thumbnail.jpeg13-Apr-20212O-doped-Ni(100)-3x3-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--451.30958165; eV
thumbnail.jpeg13-Apr-20211O-doped-Ni(100)-3x3-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--444.71245814; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--369.42326877; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2CH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--377.68318099; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--340.53695866; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--337.38968235; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH Ni(711)-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--377.74148077; eV
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
Results 11-20 of 817 (Search time: 0.002 seconds).