1. Institute of Chemical Research of Catalonia

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Showing results 22744 to 22763 of 26235 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-1-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.25014129; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-1-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.39874968; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-2-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--25.92213310; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-2-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--25.58682773; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-3-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--24.64699868; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-3-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--23.82537873; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-4-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--23.42836032; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-4-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--22.11218999; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-5-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--22.26582179; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-5-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--20.44970017; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-6-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--21.15800170; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-6-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--18.83747599; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-7-0-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--20.11123812; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE+U-7-0-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--17.28116979; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE-11-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.20202715; eV
thumbnail.jpeg5-May-2020U-Cu₂O-PBE-17-e⁻Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--27.37259415; eV
thumbnail.jpeg5-May-2020U-surf+CO₂-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1864.36406381; eV
thumbnail.jpeg5-May-2020U-surf+CO₂-PBE+U-3_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1588.83241827; eV
thumbnail.jpeg5-May-2020U-surf+CO₂-PBE+U-6_0Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1346.29540016; eV
thumbnail.jpeg5-May-2020U-surf-PBEDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1840.94727884; eV
Showing results 22744 to 22763 of 26235 < previous   next >