Browsing by Subject Carbon dioxide

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Showing results 1 to 20 of 268  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Aug-2018Cu(100)-CleanGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--320.44132838; eV
thumbnail.jpeg3-Aug-2018Cu(100)-COGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--336.28856259; eV
thumbnail.jpeg3-Aug-2018Cu(100)-COOHGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--346.75381336; eV
thumbnail.jpeg3-Aug-2018Cu(100)-CO₂-η²(C_O)García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--342.33584315; eV
thumbnail.jpeg3-Aug-2018Cu(100)-CO₂-η¹(C)García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--342.62028539; eV
thumbnail.jpeg3-Aug-2018Cu(100)-HGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--324.00063742; eV
thumbnail.jpeg3-Aug-2018Cu(100)-HCOO-biGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--347.06839149; eV
thumbnail.jpeg3-Aug-2018Cu(100)-HCOO-monoGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--347.66887935; eV
thumbnail.jpeg3-Aug-2018Cu(100)-H₂OGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--334.87819892; eV
thumbnail.jpeg3-Aug-2018Cu(100)-OGarcía Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--327.59820221; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-CleanGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--327.60063347; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-COGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--343.30581722; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-COOHGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--353.81858652; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-CO₂-η²(C_O)García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--349.27612562; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-CO₂-η¹(C)García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--349.74119196; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-HGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--331.16470782; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-HCOO-biGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--353.94174527; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-HCOO-monoGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--354.87379587; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-H₂OGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--342.20861782; eV
thumbnail.jpeg3-Aug-2018Cu(100)-O-OGarcía Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--334.60080834; eV