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_nacn_2cat_dmf2García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-914.374669; Eh
thumbnail.jpeg28-Aug-2024SP_nacn_2cat_dmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-665.8856489; Eh
thumbnail.jpeg28-Aug-2024SP_nacn_9García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2296.7255681; Eh
thumbnail.jpeg28-Aug-2024SP_nacn_4García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-1020.7560385; Eh
thumbnail.jpeg28-Aug-2024SP_nacn_2catGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-417.39647; Eh
thumbnail.jpeg28-Aug-2024SP_nacnGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-255.1770517; Eh
Login required26-Aug-2024geom40_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-764.3489762; Eh
thumbnail.jpeg16-Jan-2026/FG_dataset/amidines/zn/0001 zn-4aZf-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--144.44114282; eV
Login required19-Mar-2026/AsMoW As01Mo05W04O34-0H-iso-15144Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-14.27784736; Eh
thumbnail.jpeg28-Aug-2024SP_c60cn_nasalt_dmfGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-2789.5892512; Eh
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