1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024AFts_orthoscan63108_5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-5056.76681157; Eh
thumbnail.jpeg28-Aug-2024AFts_orthoscan63108_6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-5056.76505943; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2_SM7García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-870.8324486; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2b_SM15García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1284.2695228; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2868331; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2745145; Eh
thumbnail.jpeg29-Jul-2024SP_TSE11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1114.4172864; Eh
thumbnail.jpeg29-Jul-2024SP_TSE2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.2867697; Eh
thumbnail.jpeg28-Aug-2024tsc120cn2_2c_kcn4_b_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-7343.89967596; Eh
thumbnail.jpeg28-Aug-2024c120cn_2_kcn4_triplet_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-7343.91073828; Eh
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