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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--355.67774444; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--359.51668224; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--373.01668462; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--427.11203379; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--457.45234648; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--367.28442897; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--298.49910188; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--265.42943837; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--379.92147673; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--462.95940032; eV
Results 141-150 of 817 (Search time: 0.002 seconds).