1. Institute of Chemical Research of Catalonia

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Collection hits:
Collection Name
Cu-Diketiminate
Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required14-May-2026/MXene_paper/Ti3C2O2_calculations/O14/Ir/hollowti hollowtiGeorge, Gibuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--551.32403582; eV
Login required14-May-2026/MXene_paper/Ti3C2O2_calculations/O14/Ir/topti toptiGeorge, Gibuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--550.92851467; eV
Login required14-May-2026/MXene_paper/Ti3C2O2_calculations/O14/Ir/topm topmGeorge, Gibuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--551.34352902; eV
thumbnail.jpeg2-Dec-2024/THF/CuI-MeCN_anchoring/L7_CH-pi L7_ch_piNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1983.638652; eV
thumbnail.jpeg2-Dec-2024/MeOH/CuI-NH3_anchoring/L7_pi-pi L7_pi_piNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1968.306587; eV
thumbnail.jpeg2-Dec-2024/THF/CuI-MeCN_anchoring/L10_CH-pi L10_ch_piNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1981.971035; eV
thumbnail.jpeg2-Dec-2024/MeOH/CuI-MeCN_anchoring/L10_CH-pi L10_ch_piNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1982.248833; eV
thumbnail.jpeg2-Dec-2024/MeOH/CuI-NH3_anchoring/L7_CH-pi L7_ch_piNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1966.951606; eV
thumbnail.jpeg2-Dec-2024/THF/CuI-MeCN_anchoring/L7_pi-pi L7_pi_piNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1985.123434; eV
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