1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2024Ir-E-tripletSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ GEN-1669.37212465; Eh
thumbnail.jpeg2-May-2024Ru-tripletSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ GEN-1808.86728397; Eh
thumbnail.jpeg2-May-2024RuSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ GEN-1808.95291526; Eh
thumbnail.jpeg2-May-2024Ir-C-tripletSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ GEN-1838.97193105; Eh
thumbnail.jpeg2-May-2024Ir-CSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ GEN-1839.07654147; Eh
thumbnail.jpeg2-May-2024subs2-tripletSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-616.171917380; Eh
thumbnail.jpeg2-May-2024subs2-ZSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPGEN-616.247523183; Eh
thumbnail.jpeg10-May-2024CuHHSB_im_H2OPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1722.07604322; Eh
thumbnail.jpeg10-May-2024CuHHSB_im_AcOPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1874.28186520; Eh
thumbnail.jpeg10-May-2024CuHIN_am_AcOPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1890.78523384; Eh
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