1. Institute of Chemical Research of Catalonia

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Showing results 25347 to 25366 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required10-Nov-2022/M_N_din6_as_c1_1/Os_N_din6_as_c1_1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--628.25636026; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Os_N_din6_as_c1_1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--628.71125477; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Pd_N_din6_as_c1_1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--623.63006301; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Pd_N_din6_as_c1_1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--624.16161507; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Pt_N_din6_as_c1_1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--624.57764039; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Pt_N_din6_as_c1_1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--625.11265231; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Rh_N_din6_as_c1_1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--626.30003271; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Rh_N_din6_as_c1_1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--626.72839180; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Ru_N_din6_as_c1_1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--627.13216067; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Ru_N_din6_as_c1_1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--627.53327513; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Zn_N_din6_as_c1_1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--621.32532749; eV
Login required10-Nov-2022/M_N_din6_as_c1_1/Zn_N_din6_as_c1_1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--621.80942044; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Ag_N_din6_as_c1_2 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--620.63316721; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Ag_N_din6_as_c1_2 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--621.44373043; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Au_N_din6_as_c1_2 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--621.37493514; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Au_N_din6_as_c1_2 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--622.15562239; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Cd_N_din6_as_c1_2 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--620.47821853; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Cd_N_din6_as_c1_2 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--621.02360167; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Co_N_din6_as_c1_2 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--625.32436385; eV
Login required10-Nov-2022/M_N_din6_as_c1_2/Co_N_din6_as_c1_2 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--625.88507979; eV
Showing results 25347 to 25366 of 62999 < previous   next >