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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-20204T-red-(Oₛₛ)OCCO-site-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1871.68134113; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ₋₁-site-16-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1895.47764337; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-17-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1903.25649900; eV
thumbnail.jpeg5-May-2020Odes-CuₘOₙ-site-4-sol-offDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1807.20339509; eV
thumbnail.jpeg5-May-2020XPS-4T-red-O-1s-414Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1943.68051566; eV
thumbnail.jpeg5-May-2020XPS-4T-red-Cu-2p-257Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2092.53762541; eV
thumbnail.jpeg5-May-2020XPS-4R-ox-Cu-2p-438Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--2201.46381670; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1865.21907001; eV
thumbnail.jpeg5-May-2020U-surf+CO₂-PBE+U-6_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1346.29540016; eV
thumbnail.jpeg5-May-20204T-red-H-site-11Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1843.85866577; eV
Results 61-70 of 2679 (Search time: 0.137 seconds).