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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1521-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1403.34255822; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1661-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1402.15248085; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1801-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1402.55445186; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1841-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1403.77475114; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Ba-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--21.64678440; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Li-angle-160-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.17292225; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Mg-angle-130-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--21.26448296; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1161-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1387.51621186; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1101-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1387.14271333; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1301-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1387.18406976; eV
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