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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--286.96712051; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--253.27966008; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--365.00027191; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--447.36700348; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--418.09844632; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--447.60680845; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--356.66788118; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--286.84739246; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--253.18111018; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--300.07534084; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--381.73106947; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--353.64122452; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--381.90620954; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--290.75271630; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--211.99840372; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-Clean-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--178.79223961; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--365.66475182; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--448.62341822; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-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--419.73364698; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-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--449.90222882; eV