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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1865.62622190; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-500-R-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1788.59312355; eV
thumbnail.jpeg15-Aug-2020/NEB NEB-6L-red-oxalateDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1858.16611127; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-500-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--
thumbnail.jpeg15-Aug-2020/AIMD 4R-ox-U-initialDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1030.45955670; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1865.04456768; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-7Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1864.82390106; eV
thumbnail.jpeg15-Aug-2020/NEB freq-6L-red-oxalateDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1857.99658640; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-6Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1864.03986052; eV
thumbnail.jpeg15-Aug-2020/NEB freq-Cu(100)-OCCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexFrequenciesDFT--349.65738701; eV
Results 11-20 of 1089 (Search time: 0.001 seconds).