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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--411.99095516; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.72329558; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--359.39433579; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--283.40445987; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--249.61211298; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--354.78726494; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--410.62436943; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH2CH2CH3-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--438.62262527; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CHCH(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.00169575; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons Ni(100)-3x3-CH2CH(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--411.00121572; eV
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