1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2024SP_nacndmf5García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-1497.6301395; Eh
thumbnail.jpeg28-Aug-2024SP_nacndmf3García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-1000.6506465; Eh
thumbnail.jpeg28-Aug-2024SP_nacndmf2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-752.1575387; Eh
thumbnail.jpeg28-Aug-2024SP_nacndmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-503.666138; Eh
Login required26-Aug-2024geom40_w3_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-3602.3620572; Eh
Login required26-Aug-2024geom40_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7873724; Eh
Login required26-Aug-2024geom40_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-458.5847986; 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_cndmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-341.4387009; Eh
thumbnail.jpeg28-Aug-2024SP_dmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-248.4802133; Eh
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