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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--362.68718629; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--258.56693796; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--369.41535315; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--423.20710858; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--453.07501421; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--292.44671184; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--258.68566829; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--453.36146680; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--362.68640357; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--451.78248479; eV
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