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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020XPS-SY-red-Cu-2p-248Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1723.99300694; eV
thumbnail.jpeg5-May-2020XPS-6L-ox-O-1s-473Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2038.84722130; eV
thumbnail.jpeg5-May-2020U-surf-PBE+U-3-0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1565.45352724; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1841.87077807; eV
thumbnail.jpeg5-May-20204T-red-CO3-site-7Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.82514627; eV
thumbnail.jpeg5-May-2020XPS-6L-ox-O-1s-488Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2039.94523396; eV
thumbnail.jpeg5-May-2020U-surf-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1840.94727884; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ₋₁-site-5Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1834.18084117; eV
thumbnail.jpeg5-May-20204R-red-(Oₛₛ)OCCO-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1873.46871178; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-2-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--25.58682773; eV
Results 11-20 of 733 (Search time: 0.001 seconds).