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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required5-May-2020XPS-4R-red-Cu-2p-246Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2092.64489768; eV
Login required5-May-20206L-red-CO3-site-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1851.95281519; eV
Login required5-May-2020Odes-CuₘOₙ-site-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1841.87077807; eV
Login required5-May-2020XPS-4R-ox-Cu-2p-401Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.35506415; eV
Login required5-May-2020XPS-4T-ox-O-1s-495Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2056.00213216; eV
Login required5-May-2020pourbaix-6L-redDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1795.27939910; eV
Login required5-May-2020U-Cu₂O-PBE+U-7-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--17.28116979; eV
Login required5-May-2020Odes-CuₘOₙ₋₁-site-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1834.80916195; eV
Login required5-May-20206L-red-OCCO-site-7Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1859.24476667; eV
Login required5-May-2020XPS-SY-red-Cu-2p-313Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1723.91394660; eV
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