1. Institute of Chemical Research of Catalonia

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Showing results 31965 to 31984 of 63063 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required16-Feb-2023/M_S_din6_as_c2_16/Ag_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--601.45057735; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Au_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--602.29017700; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Au_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--602.56608439; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Cd_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--599.61033935; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Cd_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--599.98425842; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Co_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--606.75777457; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Co_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--607.16705399; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Cu_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--602.80862558; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Cu_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--603.12897273; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Fe_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--607.75567263; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Fe_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--608.04378275; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Ir_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--608.34595420; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Ir_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--608.72005777; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Ni_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--605.60418196; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Ni_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--605.89815383; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Os_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--609.34933231; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Os_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--609.72623991; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Pd_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--605.41028322; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Pd_S_din6_as_c2_16 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--605.72045260; eV
Login required16-Feb-2023/M_S_din6_as_c2_16/Pt_S_din6_as_c2_16 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--606.58864860; eV
Showing results 31965 to 31984 of 63063 < previous   next >