1. Institute of Chemical Research of Catalonia

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Showing results 6015 to 6034 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-CH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--397.49836732; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-CH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--397.73124115; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-CH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--306.72520941; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-CH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--237.18171973; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-CH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--203.83112553; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-PBE-no-UDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--381.73106947; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--381.90620954; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--290.75271630; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--211.99738096; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--178.79207746; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.89233552; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--408.14150146; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--317.27793805; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--248.13390560; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-COOH-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--214.76732266; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--413.55138580; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--413.94911615; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--322.83904818; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--253.20012131; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-OCCH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--219.33479496; eV
Showing results 6015 to 6034 of 63196 < previous   next >