1. Institute of Chemical Research of Catalonia

Browsing by Subject dimethyl phenanthroline

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Showing results 1 to 20 of 48  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Sep-2023/energy-references gas-C14H12N2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--187.63504240; eV
thumbnail.jpeg11-Sep-2023/intermediates Cu(100)-6x6-Cu(dmphen)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--880.56641861; eV
thumbnail.jpeg11-Sep-2023/intermediates Cu(100)-6x6-dmphenDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--880.12120377; eV
thumbnail.jpeg11-Sep-2023/intermediates Cu(111)-6x6-Cu(dmphen)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--891.03916055; eV
thumbnail.jpeg11-Sep-2023/intermediates Cu(111)-6x6-dmphenDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--891.11107132; eV
thumbnail.jpeg11-Sep-2023/intermediates Cu(711)-1x6-Cu(dmphen)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--715.02717505; eV
thumbnail.jpeg11-Sep-2023/intermediates Cu(711)-1x6-dmphenDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--714.71544062; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-00Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.56642416; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-n01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.87693664; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-n02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--881.33369399; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--881.93442768; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-p01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.40563096; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-p02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.41483986; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-p03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.56799936; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-dmphen-E-00Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.12121220; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-dmphen-E-n01Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.29273257; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-dmphen-E-n02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.59584771; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-dmphen-E-n03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--881.03076686; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-dmphen-E-p02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.17299332; eV
thumbnail.jpeg11-Sep-2023/intermediates-electric-field Cu(100)-6x6-dmphen-E-p03Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--880.39657507; eV
Showing results 1 to 20 of 48  next >