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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Cs-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--21.59823643; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Li-angle-130-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.66299177; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Cs-angle-170-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.06391968; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Ba-angle-150-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.82678016; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1408.19797801; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1408.09817612; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-H2O-AIMD-it-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1412.67250354; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.14745796; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1397.11492116; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Mg-angle-140-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--21.71759892; eV
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