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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--463.31995344; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--373.16997539; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--432.92375467; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--270.84687790; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--304.21386140; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-C(CH3)2-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--451.67928060; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--367.48349080; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-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--292.49595588; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-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--258.95101265; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-C(CH3)2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--361.79119420; eV
Results 151-160 of 817 (Search time: 0.001 seconds).