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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2021Cu(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--279.41760504; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--437.24482821; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--408.07785356; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--805.99977517; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--741.43537478; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CHCH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--464.77397453; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--346.27683197; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--365.20501438; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--363.93842038; 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
Results 791-800 of 817 (Search time: 0.002 seconds).