1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024B2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1305.17672419; Eh
thumbnail.jpeg29-Jul-2024E2_SM5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1023.12519759; Eh
thumbnail.jpeg16-Mar-2026SP_F3c_TPSShD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1090.33280203510662; Eh
thumbnail.jpeg16-Mar-2026SP_A1_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-944.30175513349434; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM11b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1284.6006987; Eh
thumbnail.jpeg29-Jul-2024SP_TSA2a_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3932213; Eh
thumbnail.jpeg29-Jul-2024SP_SM10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-287.7005917; Eh
thumbnail.jpeg29-Jul-2024SP_F3cisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.308692; Eh
thumbnail.jpeg29-Jul-2024TSB10bisoH2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1116.56099338; Eh
thumbnail.jpeg29-Jul-2024TS2_SM7García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1101.75517134; Eh
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