1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Nov-2025TS2-1fDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XDEF2TZVP-914.2329718; Eh
thumbnail.jpeg2-May-2024subs3-tripletSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-759.691686753; Eh
thumbnail.jpeg2-May-2024subs3-ZSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPGEN-759.769261754; 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-2024CuHIN_am_AcOPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1890.78523384; Eh
thumbnail.jpeg10-May-2024CuHTSC-kS_am_H2OPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1869.80106706; Eh
thumbnail.jpeg10-May-2024CuHTSC-kN_am_AcOPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-2022.00121328; Eh
thumbnail.jpeg10-May-2024CuHTSC-kS_am_AcOPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-2022.01285334; Eh
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