1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024TSE3cisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1074.09468385; Eh
thumbnail.jpeg29-Jul-2024E2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1074.12050713; Eh
thumbnail.jpeg29-Jul-2024TSE9García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-885.550122036; Eh
thumbnail.jpeg29-Jul-2024SP_TSD2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2645156; Eh
thumbnail.jpeg29-Jul-2024E2_SM8García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-945.931044460; Eh
thumbnail.jpeg29-Jul-2024TSC2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1496.88745143; Eh
thumbnail.jpeg29-Jul-2024SM12García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-552.347212113; Eh
thumbnail.jpeg17-Jan-2026SP_TSE3disoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3049402; Eh
thumbnail.jpeg16-Mar-2026SP_TSF3b-chair_B3LYPD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.84213948789716; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-519.40954823134064; Eh
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