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Showing results 1 to 20 of 24  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/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/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-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 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 freq-4R-red-OCCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1872.05234215; 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/NEB freq-Cu(100)-OCCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexFrequenciesDFT--349.65738701; 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 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-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/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/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/Vibrational-modes freq-CO3-10Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1852.53531647; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-11Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1852.64379268; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-12Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1851.93884441; 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/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-CO3-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1865.02485313; eV
thumbnail.jpeg15-Aug-2020/Vibrational-modes freq-CO3-5Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyFrequenciesDFT--1864.57692369; eV