1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024TSE4bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1074.06107881; Eh
thumbnail.jpeg16-Mar-2026SP_TSE3b-chair_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1073.90158688267911; Eh
thumbnail.jpeg29-Jul-2024SP_TSA2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3897678; Eh
thumbnail.jpeg29-Jul-2024SP_TSE7N-goldlessGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-477.4834556; Eh
thumbnail.jpeg29-Jul-2024SP_B11biso-goldfulGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.8665938; Eh
thumbnail.jpeg29-Jul-2024SP_P3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9853873; Eh
thumbnail.jpeg29-Jul-2024F4aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.15157060; Eh
thumbnail.jpeg29-Jul-2024B6bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1116.14585990; Eh
thumbnail.jpeg29-Jul-2024F2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.07413416; Eh
thumbnail.jpeg29-Jul-2024TSE4cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1074.09018211; Eh
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