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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-Clean-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--387.74027163; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-Clean-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.29534328; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--297.88309344; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--367.04694894; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--263.94058663; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-CHCH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--431.62373473; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-CHCH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--351.43127628; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH-CHCH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--403.45996083; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.23334807; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--435.30135748; eV
Results 131-140 of 817 (Search time: 0.003 seconds).