1. Institute of Chemical Research of Catalonia

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 5962 to 5981 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--391.45054353; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--300.20043800; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--229.47758961; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--197.26825703; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-PBE-no-UDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--374.64803901; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 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
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--283.39972758; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--210.76967908; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--164.03256562; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--401.50157512; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--401.74362929; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--310.59325426; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--240.87888107; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-COOH-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--207.75707575; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--406.79345325; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--407.01900955; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--315.74698459; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--245.71002882; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 1O-doped-Ni(100)-3x3-OCCH2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--212.27076113; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 2O-doped-Ni(100)-3x3-C-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--390.06258329; eV
Showing results 5962 to 5981 of 62999 < previous   next >