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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--387.56800386; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--399.24002029; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--403.43930593; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--398.88399818; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--402.21331005; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--374.34858202; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--21.88443468; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--375.92632517; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--343.87800474; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--359.80162325; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--372.65458374; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--376.91880843; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--372.85624108; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--377.85540324; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--376.07408903; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--347.81875224; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--377.72324296; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--344.28736614; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--361.05417543; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--373.95414977; eV