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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1865.05143518; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-COCO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1872.72838372; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1821-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1403.44715022; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1461-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1404.78186922; eV
Login required10-Jul-2022/solvation sol-off-OD-Cu-255-HOCCOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1871.93266023; eV
Login required10-Jul-2022/solvation sol-off-OD-Cu-255-CHODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1852.51566620; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-255-CHODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1853.16718904; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1861-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1403.48531454; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1541-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1389.95095587; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1841-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1388.52329238; eV
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