1. Institute of Chemical Research of Catalonia

Browsing by Subject Transition metals

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Showing results 1 to 20 of 9253  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Oct-2022/Ag dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--12.83123355; eV
Login required24-Oct-2022/Ag relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--12.83653927; eV
Login required24-Oct-2022/Ag scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--12.82802339; eV
Login required24-Oct-2022/Au dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--15.50927290; eV
Login required24-Oct-2022/Au relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--15.51770393; eV
Login required24-Oct-2022/Au scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--15.50683812; eV
thumbnail.jpeg13-Sep-2023auph3-H2eta1_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-479.956332586; Eh
thumbnail.jpeg13-Sep-2023auph3-H2eta1_vacuumMorán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB3LYP6-31+G* SDD GENECP-479.860654162; Eh
Login required24-Oct-2022/Cd dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2.46396948; eV
Login required24-Oct-2022/Cd relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2.46356303; eV
Login required24-Oct-2022/Cd scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2.46611740; eV
thumbnail.jpeg29-Jan-2024CH3OHGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
Login required24-Oct-2022/Co dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--14.76599008; eV
Login required24-Oct-2022/Co relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--14.77168146; eV
Login required24-Oct-2022/Co scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--14.76887857; eV
thumbnail.jpeg13-Sep-2023conh35-H2eta1_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-429.467591329; Eh
thumbnail.jpeg13-Sep-2023conh35-H2eta1_vacuum1Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB3LYP6-31+G* SDD GENECP-428.818752865; Eh
Login required24-Oct-2022/Cr dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--19.91156049; eV
Login required24-Oct-2022/Cr relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--19.88447130; eV
Login required24-Oct-2022/Cr scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--19.88039115; eV
Showing results 1 to 20 of 9253  next >