Browsing by Author Dattila, Federico

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H-top-100MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--20.55138762; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H2O-bridge-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--334.78471856; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H2O-hollow-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--334.88635738; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H2O-top-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--335.01023970; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-OH-bridge-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--331.39229446; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-OH-top-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--331.55411995; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--19.90811186; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-130-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--20.99872885; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-140-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--21.77483841; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-150-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.32051682; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-160-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.68388320; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-170-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.89243634; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-180-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.96052447; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.63493073; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-130-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.27572873; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-140-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.65916443; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-150-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.87525918; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-160-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.98973649; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-170-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--24.04663258; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-180-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--24.06628046; eV