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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jan-2022/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--406.53663835; eV
Login required19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--388.77969314; eV
Login required19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-fccDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.66163537; eV
Login required19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-fccDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.45427351; eV
Login required19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-bridgeDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.57600623; eV
Login required19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-topDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.33577978; eV
Login required19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-bridgeDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.53519679; eV
Login required19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-topDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.44282895; eV
Login required19-Jan-2022/surface-strain Ni(100)-3x3-strained-5-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--370.34733570; eV
Login required19-Jan-2022/surface-strain Ni(100)-3x3-strained-0-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--375.45473169; eV
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