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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--408.14150146; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--317.27793805; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--248.13390560; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--214.76732266; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--413.55138580; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--413.94911615; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--322.83904818; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--253.20012131; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--219.33479496; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-C-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--396.02582533; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-C-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--395.90932677; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-C-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--305.55915743; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-C-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--235.84760990; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-C-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--200.99546699; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--399.90234052; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--400.53324096; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--309.82004385; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--240.09741128; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--206.27325076; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--402.49579915; eV