1. Institute of Chemical Research of Catalonia

Browsing by Subject Electric field

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Showing results 1 to 20 of 966  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-00Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--179.41839425; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-00-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--46.83360927; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-02Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--179.38190750; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-02-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--46.81980207; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-04Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--179.77045638; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-04-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--46.85516545; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-06Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--180.34574366; eV
thumbnail.jpeg7-Jun-2022Au-111-3x3-CO2-el-06-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--46.70835802; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-H+-el-00-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--182.53107725; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-H+-el-02-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--182.50982611; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-H+-el-04-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--182.77221380; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-H+-el-06-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.53874304; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-00Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--178.50394733; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-00-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.06298659; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-02-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.07968033; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-04-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.29205490; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-06-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.73020552; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--181.58010496; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--196.24607498; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-4-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--212.30825160; eV
Showing results 1 to 20 of 966  next >