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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--288.77531399; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--254.57956090; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--370.63785626; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--454.00914362; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--363.35008997; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--424.04312364; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--453.76830316; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-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--293.67619595; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CHCH(CH3)2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--260.23634730; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--297.45362602; eV
Results 1-10 of 648 (Search time: 0.308 seconds).