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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required5-May-2020Odes-CuₘOₙ₋₁-site-7-sol-onDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1790.85290589; eV
Login required5-May-2020U-Cu₂O-PBE+U-5-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--22.26582179; eV
Login required5-May-2020Odes-CuₘOₙ-site-15-sol-onDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1920.05636477; eV
Login required5-May-20204T-red-2-CO-site-14Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1873.03309252; eV
Login required5-May-2020U-surf-PBE+U-6-0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1323.00596828; eV
Login required5-May-2020freq-OCCO-symmetric-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyFrequenciesDFT--1872.15104435; eV
Login required5-May-2020freq-OCCO-asymmetric-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyFrequenciesDFT--1871.69596606; eV
Login required5-May-2020Odes-CuₘOₙ₋₁-site-5-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1800.50348251; eV
Login required5-May-2020U-Cu₂O-PBE+U-1-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.25014129; eV
Login required5-May-20204T-red-H-site-9Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1843.68301844; eV
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