Browsing by Author Dattila, Federico

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-20204R-red-CO-site-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1857.35999298; eV
thumbnail.jpeg5-May-20204R-red-CO-site-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1856.92228423; eV
thumbnail.jpeg5-May-20204R-red-CO3-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1865.62451305; eV
thumbnail.jpeg5-May-20204R-red-CO3-site-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1865.21880580; eV
thumbnail.jpeg5-May-20204R-red-CO3-site-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1865.04461617; eV
thumbnail.jpeg5-May-20204R-red-CO3-site-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1865.02486333; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.71220260; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.53244766; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.40935682; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.40287491; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-5Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.66326343; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-6Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.40400849; eV
thumbnail.jpeg5-May-20204R-red-COOH-site-7Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.66275036; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.36623044; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.17524016; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.80458446; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.45368212; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-5Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.04326888; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-6Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.80526962; eV
thumbnail.jpeg5-May-20204R-red-CO₂-site-7Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.31080051; eV