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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Apr-2020cu-11eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.20202715; eV
Login required5-May-2020Odes-CuₘOₙ₋₁-site-7-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1787.79908111; eV
Login required5-May-2020Odes-CuₘOₙ₋₁-site-3-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1800.25663465; eV
Login required5-May-20206L-red-(Oₛₛ)OCCO-site-9Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1858.86142638; eV
Login required5-May-2020Odes-CuₘOₙ-site-19-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1438.80905840; eV
Login required5-May-2020Odes-CuₘOₙ-site-2-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1807.72347305; eV
Login required5-May-20204T-red-2-CO-site-18Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1872.46177383; eV
Login required5-May-2020XPS-4T-ox-Cu-2p-431Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2203.60473191; eV
Login required5-May-2020XPS-6L-ox-O-1s-494Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2039.23177488; eV
Login required5-May-2020XPS-4T-ox-O-1s-494Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2054.90110539; eV
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