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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020XPS-4T-ox-Cu-2p-423Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2203.83030331; eV
thumbnail.jpeg5-May-2020pourbaix-Cu₂O-sol-offDattila, Federicovasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complexGeometry optimizationDFT--1921.07495614; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-8-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1795.25787446; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-O-1s-484Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2053.14266999; eV
thumbnail.jpeg5-May-2020XPS-4T-ox-O-1s-484Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2055.76754056; eV
thumbnail.jpeg5-May-2020XPS-SY-red-O-1s-360Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1575.61716262; eV
thumbnail.jpeg5-May-20204T-ox-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1918.68143901; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-7-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1795.25787446; eV
thumbnail.jpeg5-May-20206L-red-(Oₛₛ)OCCO(Oₛₛ)-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1860.29098719; eV
thumbnail.jpeg5-May-2020XPS-4R-red-O-1s-407Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1943.27969049; eV
Results 31-40 of 2624 (Search time: 0.001 seconds).