1. Institute of Chemical Research of Catalonia

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Showing results 6065 to 6084 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--400.60104163; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--400.74261673; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--310.83368622; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--239.16437050; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-C-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--208.00514390; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--402.31336261; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--402.89032464; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--312.63706598; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--244.26878905; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--210.80752365; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.49410726; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--407.63004970; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--317.51745893; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--246.84062586; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-CH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--215.52824389; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-Clean-PBE-no-UDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--393.43626574; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 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-Hubbard 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-Hubbard 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--230.03840936; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 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--189.46298707; eV
Showing results 6065 to 6084 of 63063 < previous   next >