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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--363.93842038; eV
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 1O-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--346.27683197; 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-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--356.34102276; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--363.17687974; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--453.83426134; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--741.43537478; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--805.99977517; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CHCH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--464.77397453; eV
Results 621-630 of 648 (Search time: 0.001 seconds).