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_E2_SM14bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-945.1233244; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1053.4659702; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM8García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-946.0968051; Eh
thumbnail.jpeg28-Aug-2024kcn_6cat_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-4064.00335979; Eh
thumbnail.jpeg28-Aug-2024kcn_6an_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-31G(D)-4249.95304664; Eh
thumbnail.jpeg29-Jul-2024SP_C2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.220034; Eh
thumbnail.jpeg29-Jul-2024SP_C2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1497.2321831; Eh
thumbnail.jpeg29-Jul-2024SP_C1cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1149.3878245; Eh
thumbnail.jpeg29-Jul-2024SP_C1bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1149.398301; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W10O32-2HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
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