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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jan-2022/surface-strain Ni(100)-3x3-strained-2-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--373.96840731; eV
Login required19-Jan-2022/surface-strain Ni(100)-3x3-strained-1-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--374.82600592; eV
Login required19-Jan-2022/surface-strain Ni(100)-3x3-strained-3-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--372.93035825; eV
Login required19-Jan-2022/benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-revPBE-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--353.64122478; eV
Login required19-Jan-2022/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-revPBE-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--347.09570405; eV
Login required19-Jan-2022/benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-PBE-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--381.73106947; eV
Login required19-Jan-2022/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-PBE-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--374.64803901; eV
Login required19-Jan-2022/benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-BEEF-CleanDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--300.07534098; eV
Login required19-Jan-2022/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-BEEF-CleanDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--294.03778506; eV
Login required19-Jan-2022/surface-strain Ni(100)-3x3-strained-20-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--346.99843009; eV
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