1. Institute of Chemical Research of Catalonia

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Showing results 5555 to 5574 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--283.40445987; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--249.61211298; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--359.70959315; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.78639348; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--412.11867617; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--441.00813030; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--349.71280889; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-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--279.38388115; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-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--245.82306394; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--359.39433579; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.72329558; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--411.99095516; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--440.95012693; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--349.67527541; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--279.32998001; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--245.69275760; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-Clean-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--294.03778506; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-Clean-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--374.64803901; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-Clean-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--347.09570404; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-Clean-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--374.84611915; eV
Showing results 5555 to 5574 of 63063 < previous   next >