1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024TSB6biso_3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1116.55523363; Eh
thumbnail.jpeg29-Jul-2024P2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-477.344290919; Eh
thumbnail.jpeg8-May-2017Ru-30201García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---358.02114173; eV
thumbnail.jpeg3-Feb-2017TS1_solventFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--1968.79114978; Eh
thumbnail.jpeg21-Oct-2016b4García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg29-Jul-2024A2aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1321.12799150; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM15García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1284.3124949; Eh
thumbnail.jpeg29-Jul-2024SP_E3-chairGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3150851; Eh
thumbnail.jpeg29-Jul-2024B8biso-goldfulGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1116.64083658; Eh
thumbnail.jpeg29-Jul-2024F3-boatGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.06261402; Eh
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