Browsing by Author Dattila, Federico

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-CO3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1865.01043148; eV
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
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-COCOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1868.54852869; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-COHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1853.08006670; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1849.63446369; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-HCO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1862.14460814; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-HCO3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1869.64311318; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-HCOOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1864.96163972; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-HOCCOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1873.65193319; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1841.74547990; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-OCCHODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1869.04318222; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-OCCHOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1872.83584101; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-OCHCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1870.54099237; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-OCHCH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1874.31824916; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-261-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1846.05091594; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-263-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1845.72280609; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-263-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1849.91510146; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-263-CO2CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1880.18912423; eV
Login required10-Jul-2022/solvation sol-on-OD-Cu-263-COCO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complexGeometry optimizationDFT--1872.12341064; eV