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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-8Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1851.94532391; 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.jpeg15-Aug-2020/AIMD 4R-red-300-R-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1795.73036397; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-9Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1852.25567298; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1865.02485313; eV
thumbnail.jpeg15-Aug-2020/NEB NEB-4R-red-glyoxylateDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1872.13000943; eV
thumbnail.jpeg15-Aug-2020/NEB freq-4R-red-glyoxylateDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1872.52717184; eV
thumbnail.jpeg15-Aug-2020/NEB NEB-4R-red-OCCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1873.02786210; eV
thumbnail.jpeg15-Aug-2020/NEB NEB-Cu(100)-OCCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--351.19039861; eV
thumbnail.jpeg15-Aug-2020/NEB freq-4R-red-OCCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1872.05234215; eV
Results 1-10 of 1479 (Search time: 0.001 seconds).