1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Nov-2025IV-1a-MeOAcDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XDEF2TZVP-911.1896285; Eh
thumbnail.jpeg5-Nov-2025II-1a-MeOAcDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUM062XDEF2TZVP-911.0127393; Eh
thumbnail.jpeg5-Nov-2025V-1a-MeOAcDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureUM062XDEF2TZVP-910.9855809; Eh
thumbnail.jpeg2-May-2024subs4-triplet-twistedSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-769.845108109; Eh
thumbnail.jpeg2-May-2024TXSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization StructureRB3LYPGEN-973.752178767; Eh
thumbnail.jpeg8-Jan-2024cu3-pic-opiv2Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GENECP-2981.9375125; Eh
thumbnail.jpeg8-Jan-2024cu2-pic-opiv2Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GEN-2982.1654913; Eh
thumbnail.jpeg8-Jan-2024cu2-morph-pichDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GEN-2923.3842154; Eh
thumbnail.jpeg8-Jan-2024cu2-picDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GEN-2634.9773204; Eh
thumbnail.jpeg8-Jan-2024cu3-opiv2Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GEN-2333.5441985; Eh
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