1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024E2_SM11bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1053.26107510; Eh
thumbnail.jpeg29-Jul-2024SP_E5NGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1073.905617; Eh
thumbnail.jpeg16-Mar-2026SP_TSE3b-chair_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1074.32683301956081; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldful_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1116.36385865268471; Eh
thumbnail.jpeg29-Jul-2024SP_TSB3aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4138549; Eh
thumbnail.jpeg29-Jul-2024SP_TSB2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4228344; Eh
thumbnail.jpeg29-Jul-2024SP_A2a_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.4021697; Eh
thumbnail.jpeg29-Jul-2024TS2_SM9García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1510.44664710; Eh
thumbnail.jpeg29-Jul-2024TSB3disoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1305.15343500; Eh
thumbnail.jpeg29-Jul-2024SP_acoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-228.6978055; Eh
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