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_TS2_SM10García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1232.3975816; Eh
thumbnail.jpeg29-Jul-2024SP_TfOGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) GEN-961.811661; Eh
thumbnail.jpeg28-Aug-2024SP_tsc60cn_attack2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg8-Jan-2025/Heptane-cleavage/RuNi-c RuNi-c-C3-C4-TSMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1470.55669811; eV
thumbnail.jpeg8-Jan-2025/Heptane-cleavage/RuNi-c RuNi-c-C1-C5Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg8-Jan-2025/Heptane-cleavage/RuNi-c RuNi-c-C6Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg28-Aug-2024SP_nacndmf2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-752.1575387; Eh
Login required20-Jun-2025/Mn_proj/Surfaces/112/phonopy/disp_087 disp_087Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--1043.61345558; eV
thumbnail.jpeg28-Aug-2024SP_kcn_6an_nrsBGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-4250.0237272; Eh
thumbnail.jpeg28-Aug-2024SP_kcn_9an_nrsGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-6328.5850347; Eh
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