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_TSB3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1305.4331877; Eh
thumbnail.jpeg29-Jul-2024TS2_SM14_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1175.98766721; Eh
thumbnail.jpeg29-Jul-2024B2biso_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1305.18313872; Eh
thumbnail.jpeg29-Jul-2024SP_E6N-goldfulGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.3679841; Eh
thumbnail.jpeg29-Jul-2024SP_SM9García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-566.0297016; Eh
thumbnail.jpeg29-Jul-2024TSB8biso-goldless-isoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) GEN-519.804396801; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_B11biso-goldlessGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-516.60349853641321; Eh
thumbnail.jpeg16-Mar-2026SP_F3-flat_PBE0D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.45358188185855; Eh
thumbnail.jpeg16-Mar-2026SP_TSF3ciso_M06García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.85104454511429; Eh
thumbnail.jpeg29-Jul-2024SP_TSE5cNGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1074.299283; Eh
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