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_P1cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-288.8266174; Eh
thumbnail.jpeg29-Jul-2024E3-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1074.11015894; Eh
thumbnail.jpeg29-Jul-2024TSB3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1305.17302273; Eh
thumbnail.jpeg16-Mar-2026SP_TSF3b-chair_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.85640552808400; Eh
thumbnail.jpeg16-Mar-2026SP_TSF3ciso_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.42175178937964; Eh
thumbnail.jpeg16-Mar-2026SP_F2biso_b_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.88229841972316; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM8_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1177.2258908; Eh
thumbnail.jpeg29-Jul-2024SP_F3disoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.3086736; Eh
thumbnail.jpeg29-Jul-2024Int2_SM11_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1284.32066862; Eh
thumbnail.jpeg29-Jul-2024SP_SM15isoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-570.7188881; Eh
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