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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2021/water-dissociation Au(111)-3sqrt3x3sqrt3-Al-2H2O-NEB-H2O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--380.94118443; 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-3-electron-angle-160-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--26.73423636; 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-2-electron-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--24.05959149; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-2-electron-angle-170-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--25.52986718; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-2-electron-angle-140-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--25.11007173; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Al-angle-170-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.66040102; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Li-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.13473136; 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
Results 2611-2620 of 2679 (Search time: 0.002 seconds).