1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Jun-2025/Mn_proj/Surfaces/112/phonopy/disp_005 disp_005Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--1043.62109116; eV
Login required26-Aug-2024geom100_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9620465; Eh
Login required26-Aug-2024geom100_nox_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-858.5248685; Eh
Login required26-Aug-2024geom279_nox_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-934.9573523; Eh
Login required26-Aug-2024geom15_w3_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-3602.3695311; Eh
Login required26-Aug-2024geom15_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-3678.8070118; Eh
Login required26-Aug-2024geom27_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1322988; Eh
Login required26-Aug-2024geom15_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7913425; Eh
Login required26-Aug-2024geom54_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0310149; Eh
Login required26-Aug-2024geom54_w6_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-458.5817123; Eh
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