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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-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--286.96712051; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CHCH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--365.20501438; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--425.08630958; 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 4O-doped-Ni(100)-3x3-OCCH2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--424.60977850; 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-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--352.78396879; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--285.95206754; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--839.78555700; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--885.97640525; eV
Results 781-790 of 816 (Search time: 0.002 seconds).