1. Institute of Chemical Research of Catalonia

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Showing results 18216 to 18235 of 93567 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N5/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--649.93023159; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N5/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--649.92487474; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--660.74918859; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/dos dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--660.88270846; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--660.78838850; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--660.78838059; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--661.06701213; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/dos dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.18295374; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.10624863; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N2/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.10687561; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--661.35600087; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/dos dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.23743489; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.23175262; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.23174706; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--662.19151522; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/dos dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--662.42132501; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--662.25638548; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--662.25637573; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N2/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--662.02244027; eV
Login required26-Nov-2024/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N2/dos dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--662.93498595; eV
Showing results 18216 to 18235 of 93567 < previous   next >