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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-10Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1852.53531647; eV
thumbnail.jpeg5-May-20204T-red-O-site-11Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1845.25963816; eV
thumbnail.jpeg5-May-2020SY-red-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1439.01903968; eV
thumbnail.jpeg5-May-2020XPS-4R-red-Cu-2p-Cu₂ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2092.49793132; eV
thumbnail.jpeg5-May-2020XPS-4T-ox-Cu-2p-Cu⁰Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2203.23857083; eV
thumbnail.jpeg5-May-2020XPS-6L-red-O-1s-392Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1930.89108354; eV
thumbnail.jpeg5-May-2020XPS-6L-ox-Cu-2p-408Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2188.43530349; eV
thumbnail.jpeg5-May-2020pourbaix-4T-redDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1807.23363674; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ₋₁-site-14-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1912.05525144; eV
thumbnail.jpeg5-May-20206L-red-O-site-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1832.17473416; eV
Results 25671-25680 of 25844 (Search time: 0.024 seconds).