1. Institute of Chemical Research of Catalonia

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Showing results 5874 to 5893 of 63313 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-Clean-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--310.21945455; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--393.43626574; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--364.37854472; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--393.70328033; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--303.57134361; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--230.03840739; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-Clean-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--189.46690212; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--351.49718951; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--431.68824832; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--403.51481664; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-CHCH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--351.43127628; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-CHCH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--431.62373473; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-CHCH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--403.45996083; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--354.90545691; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-C(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--434.89653361; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--406.71229720; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2-CHCH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--354.83592986; eV
Showing results 5874 to 5893 of 63313 < previous   next >