1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Nov-2025III-1a-MeOAcDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XDEF2TZVP-911.1177712; Eh
thumbnail.jpeg5-Nov-2025I-1a-DMDíaz-Ruiz, MarinaGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XDEF2TZVP-761.5869431; Eh
thumbnail.jpeg15-Jul-2024/Geom_Opt ²I_THF_c1Sharma, Akhilesh KumarGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G* SDD GENECP-1905.25751468; Eh
thumbnail.jpeg15-Jul-2024/Geom_Opt THF•ᐧᐧᐧHISharma, Akhilesh KumarGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G* SDD GENECP-243.838403559; Eh
thumbnail.jpeg30-Apr-2024Complex-1jXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-2923.9258426; Eh
thumbnail.jpeg30-Apr-2024B1-1aXie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureUM06DEF2TZVP-1982.8859895; Eh
thumbnail.jpeg30-Apr-2024HFIPanion1Xie, JialeGaussian; 16; AM64L-G16RevA.03Single point StructureRM06DEF2TZVP-789.3500988; Eh
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
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