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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/ir/111 ir-111Morandi, Santiagovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--408.05800262; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/ni/111 ni-111Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--250.91869356; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/os/0001 os-0001Morandi, Santiagovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--518.61939974; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/pd/111 pd-111Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--241.23300654; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/pt/111 pt-111Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--282.75561201; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/rh/111 rh-111Morandi, Santiagovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--333.72858462; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/ru/0001 ru-0001Morandi, Santiagovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--423.06851142; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/metal_surfaces/zn/0001 zn-0001Morandi, Santiagovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--53.85841374; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-13Y1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--158.91695227; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-25Y1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--175.78205840; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-25Y2-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--175.78475966; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-37Y1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--192.22604790; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-37Y2-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--192.38587425; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-37Y3-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--192.63427622; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-49Y1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--209.09951235; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-49Y2-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--209.02282864; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-49Y3-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--208.89725525; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-49Y4-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--209.03168061; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-49Y5-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--209.12129653; eV
thumbnail.jpeg28-Sep-2022/FG_dataset/oximes/ag/111 ag-49Y6-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--209.13922061; eV