1. Institute of Chemical Research of Catalonia

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Showing results 5894 to 5913 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--441.86963518; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--441.87510871; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--375.87021452; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--392.18457461; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--402.63119435; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--404.35774834; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--407.82941651; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--397.42784451; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--446.38051855; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--446.84937237; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--414.03793206; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--424.18317597; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--400.91097285; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--450.07681053; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--449.89270404; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--417.47940550; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--427.53288143; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--454.48350277; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2CH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--454.55371976; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CHCH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--451.10642351; eV
Showing results 5894 to 5913 of 63196 < previous   next >