1. Institute of Chemical Research of Catalonia

Browsing by Subject SACs

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 225  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N1/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--660.67164817; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N1/bader rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--660.67164817; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N1/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--660.85894389; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N1/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.43951914; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N3/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--661.32301694; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N3/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.36044949; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N3/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.47719316; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N5/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--660.64032874; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N5/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--660.66194163; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N5/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--660.66192523; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N1/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.96811222; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N1/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.90764279; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N1/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.91536988; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N3/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexSingle pointDFT--661.56816380; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N3/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.60598516; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N3/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.61503759; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N5/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.16994630; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N5/sc scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.16991548; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N1/bader baderMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.32304434; eV
Login required26-Nov-2024/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N1/rel_331 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--661.35780004; eV
Showing results 1 to 20 of 225  next >