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_A2aiso_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.4018268; Eh
thumbnail.jpeg29-Jul-2024SP_A2a_OtherSideGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.4021697; Eh
thumbnail.jpeg29-Jul-2024SP_A2aisoGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1321.3911001; Eh
thumbnail.jpeg28-Aug-2024b3lypSP_c60_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-2286.7227694; Eh
thumbnail.jpeg28-Aug-2024b3lypSP_c120_c_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-4573.46250236; Eh
thumbnail.jpeg28-Aug-2024bmkSP_c120_c_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-4570.64801879; Eh
thumbnail.jpeg15-Oct-2024mo84_8hGaray Ruiz, DiegoAMS; 2021.101; r94406Geometry optimizationBP86--3859.792654; eV
thumbnail.jpeg15-Oct-2024mo84_0hGaray Ruiz, DiegoAMS; 2021.101; r94406Geometry optimizationBP86--3863.527419; eV
thumbnail.jpeg8-Jan-2025/Heptane-cleavage/RuNi-b RuNi-b-C4-C3allylMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--
thumbnail.jpeg8-Jan-2025/Heptane-cleavage/RuNi-b RuNi-b-C7allyl-bMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--
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