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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-20204T-red-CO-site-9Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1855.89758881; eV
thumbnail.jpeg5-May-20204T-red-CO3-site-5Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.57813486; eV
thumbnail.jpeg5-May-20204T-red-CO3-site-6Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.03944477; eV
thumbnail.jpeg5-May-20204T-red-CO3-site-7Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1864.82514627; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-10Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1867.64314194; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-11Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1867.69198669; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.27560513; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-13Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1867.61614432; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-14Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1867.68000555; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-15Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.02318197; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-8Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1867.83118241; eV
thumbnail.jpeg5-May-20204T-red-COOH-site-9Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1868.22860388; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-10Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1862.84860214; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-11Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.03472118; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.63197118; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-13Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.08200546; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-14Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.19038472; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-15Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.27178596; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-8Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.32685730; eV
thumbnail.jpeg5-May-20204T-red-CO₂-site-9Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1863.54524624; eV