1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024Int2_SM14_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1176.00014820; Eh
thumbnail.jpeg29-Jul-2024TSB2biso_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1305.14281305; Eh
thumbnail.jpeg29-Jul-2024SP_P2cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-477.4843221; Eh
thumbnail.jpeg29-Jul-2024SP_F2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.2850865; Eh
thumbnail.jpeg29-Jul-2024TSF5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.09306498; Eh
thumbnail.jpeg29-Jul-2024TSE10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1114.19757152; Eh
thumbnail.jpeg29-Jul-2024MsOGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-663.861413612; Eh
thumbnail.jpeg29-Jul-2024CO2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-188.579763639; Eh
thumbnail.jpeg29-Jul-2024Int2_SM9b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1510.47136407; Eh
thumbnail.jpeg29-Jul-2024SP_B2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4295306; Eh
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