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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--705.50390616; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--794.88230812; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-5_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--811.60193419; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--891.34706137; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--843.31930470; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--747.93129471; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--746.71951573; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-C(CH3)2-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--696.34452167; eV
Login required19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2-CHCH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--695.28434350; 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
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