1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Apr-2024E-1aXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureUM06DEF2TZVP-1456.035509; Eh
thumbnail.jpeg30-Apr-2024Cplx1Xie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureUM06DEF2TZVP-1127.4641677; Eh
thumbnail.jpeg30-Apr-2024CF3radicalXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureUM06DEF2TZVP-337.5905399; Eh
thumbnail.jpeg30-Apr-2024HCF3Xie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-338.2722346; Eh
Login required16-Jul-2024/M_Fe_N_din6_s_c3_013/Cu_Fe_N_din6_s_c3_013 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--611.69418417; eV
Login required16-Jul-2024/M_Fe_N_din6_s_c4_0134/Co_Fe_N_din6_s_c4_0134 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--613.91432149; eV
thumbnail.jpeg6-Sep-2024/PBE/Nb Nb04O12-1HBuils, JordiADF; 2019Geometry optimizationPBETZP-5.59811846; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Rh/111 2423-2323Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Rh/111 2314-2214Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Rh/111 2215-2112Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
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