1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024SP_TSB8bisoH-protodemetGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1345.9744927; Eh
thumbnail.jpeg29-Jul-2024SP_TSB8biso-protodemetGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1345.5158488; Eh
thumbnail.jpeg29-Jul-2024SP_TSB8biso-goldless-isoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9496378; Eh
thumbnail.jpeg28-Aug-2024wpbehkcisSP_c120_c_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg20-Sep-2024TS_II-IIIaMartí Zaragoza, ÀlexGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPGENECP-3506.93399169; Eh
thumbnail.jpeg28-Aug-2024tsc60cn_kcn4_attack2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-7343.92335327; Eh
thumbnail.jpeg28-Aug-2024tsc60cn_kcn2_attack2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-5958.22984946; Eh
thumbnail.jpeg28-Aug-2024tsc60cn_ksalt_attack2_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-5265.39704145; Eh
thumbnail.jpeg28-Aug-2024tsc60cnrad_attack2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-4665.39072011; Eh
thumbnail.jpeg28-Aug-2024tsc60cn_attack6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-4665.50628527; Eh
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