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_SM9bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1279.40182673; Eh
thumbnail.jpeg29-Jul-2024E2_SM5bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1023.14031156; Eh
thumbnail.jpeg29-Jul-2024TSA3bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1321.10351425; Eh
thumbnail.jpeg29-Jul-2024B5bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1116.62267893; Eh
thumbnail.jpeg29-Jul-2024MsOHGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-664.314644209; Eh
thumbnail.jpeg16-Mar-2026NBO_TSF3b-chairGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.84213899031465; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM7b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1101.9731331; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2_SM10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1001.2620474; Eh
thumbnail.jpeg29-Jul-2024SP_SM12García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-552.5128881; Eh
thumbnail.jpeg29-Jul-2024SP_P3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9477925; Eh
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