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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--219.59788723; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--188.62724940; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--387.94403377; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--388.16335033; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--296.81950828; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--224.02615492; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--192.48668000; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--391.23248420; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--391.45054353; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--300.20043800; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--229.47758961; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--197.26825703; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-PBE-no-UDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--374.64803901; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--374.84611915; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--283.39972758; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--210.76967908; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--164.03256562; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--401.50157512; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--401.74362929; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--310.59325426; eV