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_B11biso-goldlessGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-519.9856325; Eh
thumbnail.jpeg29-Jul-2024TSD2bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) SDD GENECP-1090.05319653; Eh
thumbnail.jpeg16-Mar-2026DLPNO-CCSDparT_TSF3b-chairGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointdlpno-ccsd(t)def2-tzvppd; def2-tzvppd/C; def2/J-1084.85871855713526; Eh
thumbnail.jpeg16-Mar-2026SP_B11biso-goldless_B3LYPD3BJGarcía-Padilla, EduardoOrca; 6.1.x; STABLESingle pointDFTdef2-tzvppd; def2/J-519.70534026470591; Eh
thumbnail.jpeg29-Jul-2024SP_Int2_SM8b_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1177.2322549; Eh
thumbnail.jpeg29-Jul-2024E2biso_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1074.13235965; Eh
thumbnail.jpeg29-Jul-2024SP_E2_SM6García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1062.6416702; Eh
thumbnail.jpeg29-Jul-2024F2b_bGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) SDD GENECP-1090.08346285; Eh
thumbnail.jpeg29-Jul-2024SP_B9bisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1116.84757; Eh
thumbnail.jpeg29-Jul-2024P1aGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D) GEN-288.770902523; Eh
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