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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-6_3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--795.75538887; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--334.97615201; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-BEEFDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--702.21714100; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--352.78396879; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--839.78555700; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--885.97640525; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-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--279.38388115; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--437.24482821; eV
thumbnail.jpeg19-Jan-2022/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-revPBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--408.07785356; eV
thumbnail.jpeg19-Jan-2022/benchmark-Hubbard 4O-doped-Ni(100)-3x3-OCCH2-U-1_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--425.08630958; eV
Results 631-640 of 648 (Search time: 0.016 seconds).