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_A2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3992422; Eh
thumbnail.jpeg28-Aug-2024c120cn_6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-31G(D)-4665.55034921; Eh
thumbnail.jpeg29-Jul-2024SP_A2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.4009823; Eh
thumbnail.jpeg29-Jul-2024SM6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-348.972280856; Eh
thumbnail.jpeg29-Jul-2024SM5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-309.653598615; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W05O19-2HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg29-Jul-2024P2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-477.344290919; Eh
thumbnail.jpeg29-Jul-2024P1aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-288.770902523; Eh
thumbnail.jpeg29-Jul-2024P1cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-288.736668147; Eh
thumbnail.jpeg29-Jul-2024P1bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-288.772590216; Eh
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