1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jul-2024TSE5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1074.09077197; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_E2bGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1069.00670568062355; Eh
thumbnail.jpeg29-Jul-2024SP_TSD2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1090.264477; Eh
thumbnail.jpeg29-Jul-2024B2aiso_b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1305.18206813; Eh
thumbnail.jpeg29-Jul-2024C2bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1496.91950903; Eh
thumbnail.jpeg29-Jul-2024F3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.10298298; Eh
thumbnail.jpeg29-Jul-2024C1cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1149.17046094; Eh
thumbnail.jpeg29-Jul-2024IRCTSB5bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-31G(D) SDD-1305.21560947; Eh
thumbnail.jpeg16-Mar-2026SP_F2biso_b_B3LYPD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.86872792208692; Eh
thumbnail.jpeg16-Mar-2026SP_F3-flat_M06D4García-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-1089.87887066481721; Eh
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