1. Institute of Chemical Research of Catalonia

Browsing by Subject Vibrational spectroscopy

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 20 of 915  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jan-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CleanDattila, Federicovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--320.44132838; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.89141507; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.40977068; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.67122185; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.25103912; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.93287292; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.43346849; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.68223642; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-1-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.34168654; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.67523812; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-2-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.27213448; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.90233759; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.49656482; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.82222028; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-1-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.39811459; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.65046050; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-2-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.21472361; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.69193609; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOt-3-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.22466758; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-CObCOb-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--352.12617866; eV
Showing results 1 to 20 of 915  next >