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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.67122185; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-6x2-10CO-6T4B-83MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--323.89850714; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-6x2-10CO-4T6B-83MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--323.88577420; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.90233759; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-CObCOb-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--352.12266558; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.49656482; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.82222028; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-6x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--167.89600270; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-8x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--223.74463276; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-1x1-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--13.99125759; eV
Results 51-60 of 221 (Search time: 0.002 seconds).